Atomistic Insights Into Charge Transfer and Lattice Thermal Transport in Boron-Functionalized Dwnt

Atomistic Insights Into Charge Transfer and Lattice Thermal Transport in Boron-Functionalized Dwnt | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Atomistic Insights Into Charge Transfer and Lattice Thermal Transport in Boron-Functionalized Dwnt Shakhnozakhon Muminova, Uchkun Kutliyev, Erkin Yusupov, Ishmunin Yadgarov, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8601393/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 30 Apr, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract This study investigates the influence of boron (B) doping on the electrical and thermal transport properties of double-walled carbon nanotubes (DWNTs) with chiral indices (8,0)@(17,0) over a wide temperature range. Boron incorporation modulates the partial charge distribution, enhancing p -type semiconducting behavior at low doping concentrations, while higher doping levels induce substitutional disorder and defect formation, leading to reduced electrical conductivity. Thermal transport is also affected, as defect-induced phonon scattering and mass-difference effects suppress phonon propagation at elevated doping levels. The results highlight the critical role of both dopant concentration and temperature in controlling charge redistribution, phonon scattering, and overall transport efficiency in DWNTs. All simulations were performed using classical molecular dynamics (MD) techniques. Double-walled carbon nanotube structures with chiral indices (8,0)@(17,0) were constructed and doped with boron at concentrations ranging from 0 to 9.65%. Partial atomic charges were analyzed to study charge redistribution, and non-equilibrium MD simulations were employed to compute thermal conductivity. Temperature-dependent behavior was evaluated by performing simulations across a broad temperature range. The interactions between carbon and boron atoms were modeled using validated force fields suitable for covalent systems, and phonon scattering effects were analyzed to quantify the impact of doping on thermal transport. Reactive molecular dynamics double-walled carbon nanotube boron doping thermal conductivity charge distribution Figures Figure 1 Figure 2 1. Introduction Double-walled carbon nanotubes (DWNTs) are unique quasi-one-dimensional nanostructures composed of two concentric single-walled carbon nanotubes (SWNTs), resulting in a hybrid system where inner and outer tubes interact through weak Van der Waals forces yet maintain distinct electronic identities [ 1 , 2 ]. As a result, DWNTs simultaneously inherit the remarkable mechanical stiffness, high thermal conductivity, and versatile electronic characteristics of SWNTs, while offering improved structural robustness and tunable interlayer effects that single-walled tubes alone cannot provide [ 1 ]. The carbon nanotubes (CNT) are tubular-shaped one-dimensional sp 2 -hybridized carbon atoms arranged on honeycomb lattices. Since the rediscovery of CNTs by Iijima [ 3 ], it is one of the most explored nanomaterials. The electronic landscape of DWNTs, however, is highly sensitive to geometric chirality, interwall spacing, and chemical modification, necessitating detailed investigations into how tailored dopants influence their structural and functional behavior [ 4 ]. Chemical doping has emerged as an effective strategy for modulating the electronic properties of carbon nanotubes, enabling precise control over charge carrier concentration, bandgap engineering, and defect-state formation [ 5 , 6 ]. Various types of nanotubes include CNTs [ 6 ], Boron Nitride Nanotubes (BNNTs) [ 5 ], Metallic Nanotubes (WS 2 , MoS 2 ) [ 7 ], Polymer Nanotubes [ 8 ], Silicon Nanotubes (SiNTs) [ 9 ]. These nanotubes, celebrated for their unique properties, have a wide range of applications in microelectronics [ 10 ], energy storage, solar cells, sensors, cancer therapy, and drug delivery [ 11 – 13 ]. They garner interest across various fields, including physics, chemistry, and materials science [ 14 ], showcasing their potential in electronic devices [ 15 ], sensors [ 16 ], material reinforcement [ 17 ], adsorbents [ 18 ], and numerous other applications [ 19 ]. Chemical modification of carbon nanotubes (CNTs) has emerged as a versatile strategy for tailoring their structural, electronic, and chemical properties to meet the requirements of advanced applications. Among these strategies, functionalization-achieved through substitutional reactions involving heteroatoms or reactive functional groups-plays a pivotal role in tuning CNT solubility, chemical reactivity, defect density, and overall physicochemical behavior [ 20 ]. Such functionalization not only enhances dispersion in solvents but also facilitates the debundling of nanotube aggregates, thereby improving their accessibility for subsequent processing steps [ 21 ]. As a result, considerable research attention has been devoted to understanding the interaction mechanisms between double-walled carbon nanotubes (DWNTs) and various dopant species, including boron boron (B) [ 22 ], nitrogen (N) [ 23 ], calcium (Ca) [ 24 ], palladium (Pd) [ 25 ], fluorine (F) [ 26 ], bromine [ 27 ], and platinum (Pt) [ 28 ]. These dopants induce distinct modifications to the electronic structure, charge distribution, and surface chemistry of DWNTs, offering valuable pathways for engineering their mechanical, electronic, thermal, and catalytic functionalities [ 29 ]. In recent years, boron-doped carbon nanotubes (B-CNTs) have attracted significant scientific attention owing to their tunable electronic characteristics and broad technological applicability applications [ 30 , 31 ]. The incorporation of boron atoms into the carbon lattice induces substantial modifications in the electronic structure, resulting in enhanced electrical conductivity, increased catalytic performance, and improved chemical reactivity [ 29 , 32 ]. These boron-induced enhancements position B-CNTs as promising candidates for next-generation energy storage systems, chemical and gas sensors, heterogeneous catalysis, and a variety of nanoscale device architectures nanotechnology [ 33 ]. Substitutional boron doping in pristine CNTs enables precise modulation of their electronic behavior by effectively shifting the Fermi level toward the valence band, thereby transforming semiconducting nanotubes into metallic conductors under appropriate conditions band [ 34 ]. In addition to electronic restructuring, boron incorporation influences the crystallinity and mechanical stiffness of CNTs by introducing localized lattice distortions and modifying the stability of sp²-hybridized carbon frameworks CNTs [ 35 ]. Moreover, B doping enables controlled band-gap modulation, allowing the electronic properties of CNTs to be tailored for specific functional applications. Consequently, boron remains one of the most preferred dopant elements for substitution reactions due to its atomic compatibility with carbon and its ability to induce desirable property modifications with minimal structural disruption [ 36 , 37 ]. Boron acts as an effective p -type dopant in CNTs, promoting nanotube growth and improving their resistance to oxidation [ 38 ]. Due to the similar atomic radii of boron and carbon, boron atoms can be readily incorporated into the graphite lattice, enabling the formation of structurally stable boron-doped CNTs (B-CNTs). Several synthesis techniques have been employed to produce B-CNTs, including carbon arc discharge, laser ablation [ 39 ], substitution reactions [ 40 ], and chemical vapor deposition (CVD) [ 41 ]. Beyond facilitating nanotube growth, boron also significantly enhances the oxidation stability of CNTs [ 42 ]. Moreover, due to the comparable atomic sizes and bonding characteristics of boron and carbon, boron doping plays an important role in tuning nanotube morphology as well as their mechanical, optical, and electrical properties. CNTs can be synthesized from boron-containing precursors using techniques such as CVD and ALD [ 43 ], and their diverse physicochemical characteristics continue to be extensively investigated. In this context, the present study focuses on employing molecular dynamics (MD) simulations to systematically explore the influence of boron doping on the electronic and thermal properties of single-walled carbon nanotubes (SWCNTs). By examining the atomistic-level changes in charge distribution, density of states, and phonon transport, this work aims to provide a comprehensive understanding of how boron incorporation can be leveraged to tailor the functional performance of carbon nanotube-based nanomaterials. 2. Computational details We investigate the incorporation of boron (B) atoms onto double-walled carbon nanotubes (B-DWNTs) using reactive MD simulations performed with the LAMMPS package [ 44 ]. Interatomic interactions are described using the ReaxFF reactive force field, which enables the accurate representation of bond breaking, bond formation, and charge redistribution processes during doping [ 45 ]. As model structures, we selected the widely studied chiral DWNT configuration (8,0)@(17,0), which has been frequently employed in previous computational and experimental studies [ 46 ]. In our simulations, pristine semiconductor (8,0)@(17,0) nanotubes were used as the reference system and are denoted as B-DWNT(8,0)@(17,0) (Fig. 1 a). The (8,0)@(17,0) B-DWNT model features inner and outer nanotube diameters of 6.37 Å and 13.57 Å, respectively, aligning well with experimentally reported interwall spacings for similar nanotube structures [ 47 ]. Periodic boundary conditions were applied along the z -axis, enabling the modeling of infinitely long nanotubes. The simulation domain corresponds to a tube length of 29.82 Å for the B-DWNT(8,0)@(17,0) configuration. The (8,0)@(17,0) DWNT structure contains a total of 622 carbon atoms, to which boron atoms were introduced at concentrations ranging from 0% to 9.65%, allowing systematic analysis of doping effects across multiple substitution levels. Initially, the total energy of each B-DWNT configuration was minimized using the conjugate-gradient algorithm to eliminate unfavorable atomic overlaps and obtain a mechanically stable starting structure. Following minimization, the temperature and pressure of all systems were equilibrated at the target thermodynamic conditions (300, 600, 900, 1200, and 1500 K; 0 Pa) within the NpT ensemble using the Berendsen thermostat and barostat [ 48 ]. The applied heating rate of 1 K/ps falls well within the standard range reported in prior simulation studies (0.1–10 K/ps) ) [ 49 ], thereby ensuring gradual thermal evolution without inducing nonphysical fluctuations in system equilibrium. To accurately describe the chemisorption dynamics of boron atoms on DWNT surfaces, simulations were subsequently conducted at fixed temperatures between 300 and 1500 K for 100 ps using the Bussi thermostat [ 50 ], which provides improved canonical sampling and stable temperature control during reactive events. Thermal transport analyses were then performed under the NVE ensemble to preserve total energy and enable direct evaluation of heat-flow characteristics. Because the double-walled nanotubes were modeled as infinitely long structures via periodic boundary conditions along the axial direction, heat-transfer behavior was assessed in terms of the boron concentration (%) rather than explicit atom counts. This approach ensures size-independent comparison of thermal conductivity across differently doped B-DWNT systems and reflects the intrinsic influence of dopant content on phonon-mediated heat transport. To quantify the extent of boron incorporation, we determine the relative concentration (%) of B-doped sites on the surfaces of pristine DWNTs across a range of temperatures (300, 600, 900, 1200, and 1500 K) as follows: $$\:\rho\:=\frac{\text{n}\text{u}\text{m}\text{b}\text{e}\text{r}\:\text{o}\text{f}\:\text{d}\text{o}\text{p}\text{i}\text{n}\text{g}\:\text{b}\text{o}\text{r}\text{o}\text{n}\:\text{a}\text{t}\text{o}\text{m}\text{s}\:\left({\text{N}}_{B}\right)}{\text{t}\text{o}\text{t}\text{a}\text{l}\:\text{a}\text{t}\text{o}\text{m}\text{s}\:\text{i}\text{n}\:\text{a}\:\text{p}\text{r}\text{i}\text{s}\text{t}\text{i}\text{n}\text{e}\:\text{D}\text{W}\text{N}\text{T}\:\left({\text{N}}_{C}\right)}*100\%\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\left(1\right)$$ where, N B - number of doping boron (B) and N C - number of carbon atoms. The Green-Kubo formula is used to determine the thermal conductivity coefficient [ 51 ]: $$\:k=\frac{1}{3V{k}_{B}{T}^{2}}\underset{0}{\overset{\infty\:}{\int\:}}⟨J\left(0\right)\bullet\:J\left(t\right)⟩dt$$ where V is the system volume, \(\:{k}_{B}\) Boltzmann constant, \(\:T\) temperature, The angle brackets \(\:⟨--⟩\) represent the average value of the heat flux autocorrelation function J(t) over all atoms. The heat flux J(t) is determined by the following formula: $$\:J\left(t\right)=\frac{1}{2V}\sum\:_{i=1}^{N}\sum\:_{j=1}^{N}{r}_{ij}\bullet\:({F}_{ij}\bullet\:{v}_{i})\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\:\left(3\right)$$ where \(\:{r}_{ij}\) and \(\:{F}_{ij}\) represent the distance and force between atoms \(\:i\) and \(\:j\) , and \(\:{v}_{i}\) represents the velocity of atom \(\:i\) . In all simulations, the MD time step was set to 0.1 fs to ensure accurate resolution of atomic-scale interactions. The simulations are conducted 5 times for each study case, and the results are obtained by averaging the corresponding physical quantities. 3. Results and discussion The thermal and electrical transport properties of boron-doped double-walled carbon nanotubes (B-DWNTs) exhibit pronounced dependencies on both temperature and boron concentration. Boron incorporation significantly alters the charge distribution within the DWNT structure, leading to measurable changes in electrical transport behavior, while simultaneously introducing lattice distortions that affect phonon-mediated heat conduction. As temperature increases, enhanced phonon–phonon scattering and dopant-induced disorder jointly contribute to a reduction in thermal conductivity, whereas electrical transport initially improves due to p -type charge carrier generation before deteriorating at higher doping levels due to defect-induced scattering. These coupled trends highlight the complex interplay between electronic and thermal transport mechanisms in B-DWNTs under varying thermal and doping conditions [ 51 ]. 3.1. Electrical transport properties When CNTs are synthesized in the presence of boron (B) at various temperatures, the degree of dopant incorporation and the resulting structural properties are dictated by several thermodynamic and kinetic factors. Prior studies indicate that efficient substitution of boron into the carbon lattice generally necessitates high carbonization temperatures, typically within the range of 600–1100°C, where sufficient atomic mobility and defect reactivity enable stable B–C bond formation [ 52 ]. At relatively low synthesis temperatures, the introduction of boron (B) into carbon nanotubes often leads to the formation of numerous structural imperfections within the graphitic lattice. Such defect generation typically degrades both the electrical conductivity and thermal transport efficiency of the resulting CNTs. Conversely, when boron incorporation occurs at sufficiently high temperatures, the improved mobility of B atoms facilitates better lattice ordering, enhanced thermal robustness, and superior electrical and mechanical performance [ 53 ]. For this reason, the present work investigates how temperature influences B-DWNTs over a range of discrete values: (300–1500) K. The simulation results demonstrate clear temperature-dependent changes in both the amount of boron retained on the DWNT(8,0)@(17,0) surfaces and the spatial distribution of dopants. These variations arise from several interconnected structural and energetic factors, including nanotube curvature, local bonding geometry, and the configuration of neighboring carbon rings, all of which strongly affect the chemisorption pathways and stability of B atoms on CNT surfaces [ 54 ]. As the temperature increases, dopant retention becomes more sensitive to the specific atomic environment: depending on their position in the hexagonal lattice, certain B atoms may undergo thermally activated desorption or migrate along the nanotube surface [ 55 ]. Furthermore, the influx of additional boron atoms alters surface dynamics. Interactions between adjacent adsorbed B atoms can promote the formation of B₂ dimers through the Langmuir-Hinshelwood recombination mechanism, where two nearby boron atoms form a covalent bond. Overall, the temperature interval explored in this study (300–1500) K plays a decisive role in determining both the number of boron atoms successfully incorporated onto DWNT surfaces and the stability of their configurations. Consequently, the structural and physicochemical characteristics of B-DWNTs are strongly governed by the thermal conditions under which doping occurs [ 56 ]. Furthermore, the disparity in electronegativity between carbon (2.55) and boron (2.04) leads to a pronounced redistribution of electronic charge upon boron doping. Due to its lower electronegativity, boron atoms are more prone to electron donation, resulting in a positive partial charge that increases with the doping level ( ρ %) over the temperature range of 300–1500 K. As the concentration of boron rises, the number of electron-deficient sites on the DWNT surface grows, thereby perturbing the intrinsic electronic structure of the nanotube [ 57 ]. This enhanced charge imbalance promotes stronger electron transfer interactions between boron atoms and neighboring carbon atoms, as well as among the boron atoms themselves. Consequently, the gradual increase in partial charge with higher ρ % effectively reflects the cumulative alterations in the electronic properties of DWNTs induced by boron incorporation [ 58 ]. The partial charges of B-DWNT(8,0@17,0) nanotubes were systematically analyzed across a temperature range of 300–1500 K. At 300 K, the partial charge increased from approximately 0.032 e (0.96%) to 6.352 e (9.65%) upon doping, while in other B-DWNT(8,0@17,0) configurations, the corresponding values ranged from ~ 0.041 e (0.96%) to ~ 4.867 e (9.65%) at 600 K. At elevated temperatures, the partial charges continued to rise: from ~ 0.053 e (0.96%) to ~ 4.996 e (9.65%) at 900 K, from ~ 0.065 e (0.96%) to ~ 6.096 e (9.65%) at 1200 K, and from ~ 0.082 e (0.96%) to ~ 6.352 e (9.65%) at 1500 K (Table 1 ). These results indicate that an increase in boron concentration leads to a proportional enhancement of positive partial charges in the DWNT system, confirming the trends observed in previous studies [ 43 ]. Furthermore, two B-DWNT(8,0@17,0), were subjected to various temperatures, and the evolution of their partial charges ( e ) was compared to provide a detailed insight into the effect of doping and thermal conditions on charge redistribution. Table 1 Partial charge variation with boron (B) atom doping at different temperatures for B-DWNT (8,0@17,0) Boron doping (%) Partial charge ( e ) Thermal conductivity coefficient (W/m·K) 300 K 600 K 900 K 1200 K 1500 K 300 K 600 K 900 K 1200 K 1500 K 0.96 0.032 0.041 0.065 0.072 0.082 3651 2186 1418 1224 1062 6.75 2.455 2.485 2.643 2.738 2.823 2982 1492 948 732 617 9.65 5.833 5.868 6.096 6.233 6.352 2737 1285 851 588 489 The results reveal that at low boron doping levels (1%), the variation in partial charge is relatively small (Fig. 2 b). At these concentrations, the introduction of isolated boron atoms primarily generates localized defects within the carbon lattice, which restrict the delocalization of π-electrons and increase carrier scattering. Consequently, electrical conductivity is reduced despite the presence of dopant atoms. As the boron concentration increases to an intermediate range (1–4%), a gradual rise in partial charge is observed in the B-DWNT system, particularly within the temperature interval of 300–900 K. This behavior can be attributed to the lower electronegativity of boron compared to carbon, which results in hole injection into the nanotube framework and strengthens the p -type semiconducting character of the B-DWNTs. Under these conditions, electrical conductivity is moderately enhanced due to improved charge carrier availability. In contrast, at higher boron doping levels (> 4%), a pronounced decline in partial charge is detected. When the boron concentration exceeds approximately 7.5-8%, excessive substitutional defects significantly disrupt the π-electron network of the carbon nanotube, leading to strong carrier localization and intensified scattering processes. This defect-dominated regime suppresses charge transport and outweighs the beneficial effects of hole doping. Structural analysis further supports these observations, as the average bond lengths of C–C and B–C were determined to be 1.422 Å and 1.517 Å, respectively. The elongation of B–C bonds relative to C–C bonds introduces local lattice distortions, reinforcing the correlation between structural disorder, charge redistribution, and the observed degradation in electrical transport at high doping levels [ 57 ]. Generally, the low electronegativity of boron introduces hole carriers, resulting in positive partial charges and p -type behavior in DWNTs. 3.2. Thermal conductivity (k) properties Figure 2 a shows the thermal conductivity coefficient for (8,0@17,0) B-DWNTs doped with different amounts ( ρ %) of boron (B) as a function of temperature (300–1500 K). In particular, for the B-DWNT(8,0@17,0) system with a boron concentration of 0.96%, the thermal conductivity ( k ) was found to be 3651 W/m·K at 300 K and decreased to 1418 W/m·K at 900 K. This increase in temperature resulted in an approximately 2.57-fold reduction in thermal conductivity. A further rise in temperature from 900 K to 1500 K led to an additional decrease in k by a factor of about 1.33. Overall, when comparing the thermal conductivity at 300 K and 1500 K, an almost 3.44-fold reduction was observed (Table 1 ). These findings clearly demonstrate that even at relatively low boron doping levels, the thermal conductivity of B-DWNTs exhibits a pronounced decline with increasing temperature. This behavior can be attributed to enhanced phonon–phonon scattering at elevated temperatures, which significantly suppresses heat transport efficiency within the nanotube structure. Overall, boron doping induces a pronounced and systematic modification of thermal transport in double-walled carbon nanotubes, with the effect becoming increasingly significant as both dopant concentration and temperature rise. At low boron contents ( ρ < 3%) and moderate temperatures (300–400 K), a slight enhancement or near-preservation of thermal conductivity is observed, which can be attributed to limited lattice perturbation and relatively weak phonon scattering. However, as the boron concentration increases beyond ~ 4–5%, the accumulation of substitutional defects and local lattice distortions substantially enhances phonon scattering, leading to a marked reduction in thermal conductivity. This degradation becomes more severe in the intermediate to high doping regime ( ρ ≈ 6–9.65%), where structural disorder dominates the phonon transport process. In this range, the phonon mean free path is significantly shortened due to defect-induced scattering, mass-difference effects, and localized strain fields, ultimately suppressing phonon group velocities across a broad frequency spectrum. Consequently, in heavily doped B-DWNT(8,0)@(17,0) systems, thermal conductivity approaches its minimum values at boron concentrations near 9.65%, reflecting the near-complete disruption of efficient heat transfer pathways. Temperature plays a critical role in amplifying these effects. At elevated temperatures (T > 500 K), phonon–phonon scattering becomes the dominant heat dissipation mechanism, causing thermal conductivity to decrease irrespective of dopant concentration [ 58 ]. Nevertheless, in boron-rich DWNTs (> 6%), this intrinsic temperature-driven reduction is further intensified by dopant-induced structural disorder, which inhibits the coherent propagation of lattice vibrations. As a result, the onset of rapid thermal conductivity degradation consistently occurs at boron concentrations of approximately 7–8% across the entire investigated temperature range (300–1500 K). Overall, the combined influence of substitutional disorder, localized lattice distortions, mass-difference scattering, and enhanced anharmonic phonon interactions leads to a temperature-dependent suppression of thermal transport in boron-doped DWNTs. These findings demonstrate that boron incorporation fundamentally alters the vibrational landscape of DWNTs, thereby reshaping the dominant energy transport mechanisms, particularly under conditions of heavy doping and thermal excitation. 4. Conclusion This study employed atomistic modeling to examine the influence of boron doping on the electrical and thermal transport behavior of double-walled carbon nanotubes with the (8,0)@(17,0) configuration over a wide temperature range. The simulation results indicate that boron incorporation induces systematic changes in charge distribution within the DWNT lattice, leading to a moderate increase in the average partial charge as a function of both dopant concentration and temperature. These changes are associated with boron-carbon electronegativity differences and local structural distortions introduced by substitutional doping. At the same time, thermal transport is found to be progressively reduced with increasing boron content. The decrease in thermal conductivity can be attributed to enhanced phonon scattering arising from mass mismatch and dopant-induced lattice disorder. This effect becomes more evident at higher doping levels, where structural perturbations increasingly limit phonon propagation along the nanotube walls. Overall, the results suggest that boron doping provides a controllable parameter for tuning the interplay between charge redistribution and phonon-mediated heat transport in double-walled carbon nanotubes. The observed trends highlight a trade-off between electrical and thermal transport properties rather than a simultaneous enhancement of both. These findings contribute to the molecular-level understanding of dopant effects in carbon-based nanostructures and may serve as a reference for future computational studies focused on transport modulation in nanotube systems. Declarations Author Contribution U.U. , Sh.M. and I.Y wrote the main manuscript text, E.Y. and U.K prepared figures 1-2. All authors reviewed the manuscript." Acknowledgment This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. 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interaction of carbon nanotubes with hydrogen atoms, Uzbek J Phys 23:3–10 (2021). https://doi.org/10.26565/2312-4334-2021-23-3 S V Sawant et al, Boron doped carbon nanotubes: synthesis, characterization and emerging applications - a review, Chem Eng J 427:131616 (2022). https://doi.org/10.1016/j.cej.2021.131616 U Uljayev, S Muminova, K Mehmonov, I Yadgarov, A Ulukmuradov, Boron interaction with double-walled carbon nanotubes across temperature ranges, Mod Electron Mater 10:145–152 (2024). https://doi.org/10.1016/j.moem.2024.05.002 S V Boroznin, Carbon nanostructures containing boron impurity atoms: synthesis, physicochemical properties and potential applications, Mod Electron Mater 8:1–9 (2022). https://doi.org/10.1016/j.moem.2022.01.001 M Sireesha, J B Veluru, A S Kiran, S Ramakrishna, A review on carbon nanotubes in biosensor devices and their applications in medicine, Nanocomposites 4:36–45 (2018). https://doi.org/10.1080/20550324.2018.1445923 L Wirtz, A Rubio, Band structure of boron doped carbon nanotubes, Phys Status Solidi B 685:123–130 (2003). https://doi.org/10.1002/pssb.200301805 J Leszczynski, D Majumdar, S Roszak, Local and global electronic effects in single and double boron-doped carbon nanotubes, J Phys Chem C 114:1234–1245 (2010). https://doi.org/10.1021/jp908765m M Y Ni, Z Zeng, X Ju, First-principles study of metal atom adsorption on the boron-doped carbon nanotubes, Microelectron J 40:863–866 (2009). https://doi.org/10.1016/j.mejo.2009.02.010 U B Uljayev, S Muminova, K Mehmonov, I Yadgarov, A Ulukmuradov, Boron interaction with double-walled carbon nanotubes across temperature ranges, Mod Electron Mater 10:145–152 (2025). https://doi.org/10.1016/j.moem.2025.05.003 T-J Li et al, Boron-doped carbon nanotubes with uniform boron doping and tunable dopant functionalities as an efficient electrocatalyst for dopamine oxidation reaction, Sens Actuators B Chem 248:288–295 (2017). https://doi.org/10.1016/j.snb.2017.05.042 P Ayala et al, Evidence for substitutional boron in doped single-walled carbon nanotubes, Appl Phys Lett 96:043115 (2010). https://doi.org/10.1063/1.3283565 S Parham, Heteroatom-doped carbon allotropes in solar cells application, in Heteroatom-Doped Carbon Allotropes: Progress in Synthesis, Characterization, and Applications, Vol 1491, ACS (2024) pp 127–149. https://doi.org/10.1021/bk-2024-1491.ch007 S V Sawant et al, Effect of in-situ boron doping on hydrogen adsorption properties of carbon nanotubes, Int J Hydrog Energy 44:18193–18202 (2019) https://doi.org/10.1016/j.ijhydene.2019.05.143 L E Jones, P A Thrower, Influence of boron on carbon fiber microstructure, physical properties, and oxidation behavior, Carbon 29:251–258 (1991). https://doi.org/10.1016/0008-6223(91)90063-M M Terrones et al, New direction in nanotube science, Mater Today 7:30–39 (2004). https://doi.org/10.1016/S1369-7021(04)00209-5 A P Thompson et al, LAMMPS – a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comput Phys Commun 271:108171 (2022). https://doi.org/10.1016/j.cpc.2021.108171 J E Mueller, A C T van Duin, W A I Goddard, Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel, J Phys Chem C 114:4939–4949 (2010). https://doi.org/10.1021/jp910876m A T Zahra et al, Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations, PLOS ONE 19:e0296916 (2024). https://doi.org/10.1371/journal.pone.0296916 G Chen et al, Chemically doped double-walled carbon nanotubes: cylindrical molecular capacitors, Phys Rev Lett 90:257403 (2003). https://doi.org/10.1103/PhysRevLett.90.257403 H J C Berendsen et al, Molecular dynamics with coupling to an external bath, J Chem Phys 81:3684–3690 (1984). https://doi.org/10.1063/1.448118 J Sun, P Liu, M Wang, J Liu, Molecular dynamics simulations of melting iron nanoparticles with/without defects using a ReaxFF reactive force field, Sci Rep 10:3408 (2020). https://doi.org/10.1038/s41598-020-60480-1 G Bussi, D Donadio, M Parrinello, Canonical sampling through velocity rescaling, J Chem Phys 126:014101 (2007). https://doi.org/10.1063/1.2408420 Y-K Kwon, P Kim, Unusually high thermal conductivity in carbon nanotubes, in High Thermal Conductivity Materials, edited by S L Shindé, J S Goela, Springer (2006), pp 227–265. https://doi.org/10.1007/978-0-387-25712-1_6 S V Sawant et al, Boron doped carbon nanotubes: synthesis, characterization and emerging applications – a review, Chem Eng J 427:131616 (2022). https://doi.org/10.1016/j.cej.2021.131616 M M S Fakhrabadi, A Allahverdizadeh, V Norouzifard, B Dadashzadeh, Effects of boron doping on mechanical properties and thermal conductivities of carbon nanotubes, Solid State Commun 152:1973–1977 (2012). https://doi.org/10.1016/j.ssc.2012.08.019 P Ayala et al, Tailoring N-doped single and double wall carbon nanotubes from a nondiluted carbon/nitrogen feedstock, J Phys Chem C 111:2879–2884 (2007). https://doi.org/10.1021/jp067259j N R Abdullah et al, Effects of bonded and non-bonded B/N codoping of graphene on its stability, interaction energy, electronic structure, and power factor, Phys Lett A 384:126350 (2020). https://doi.org/10.1016/j.physleta.2020.126350 X Sha, B Jackson, D Lemoine, Quantum studies of Eley–Rideal reactions between H atoms on a graphite surface, J Chem Phys 116:7158–7169 (2002). https://doi.org/10.1063/1.1463053 S V Boroznin, Carbon nanostructures containing boron impurity atoms: synthesis, physicochemical properties and potential applications, Mod Electron Mater 8:1–9 (2022). https://doi.org/10.1016/j.moem.2022.01.001 W T Riffe et al, Broadband optical phonon scattering reduces the thermal conductivity of multi-cation oxides, Nat Commun 16 (1) (2025). doi: 10.1038/s41467-025-58345-w Additional Declarations No competing interests reported. Supplementary Files GraphicalAbstractpictogram.docx Cite Share Download PDF Status: Published Journal Publication published 30 Apr, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 27 Jan, 2026 Editor assigned by journal 26 Jan, 2026 Submission checks completed at journal 26 Jan, 2026 First submitted to journal 14 Jan, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8601393","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":580995169,"identity":"370b3994-9132-4254-959a-54db76d64621","order_by":0,"name":"Shakhnozakhon Muminova","email":"","orcid":"","institution":"Institute of Enterpreneurship and Pedagogy named after Denov, Uzbekistan.","correspondingAuthor":false,"prefix":"","firstName":"Shakhnozakhon","middleName":"","lastName":"Muminova","suffix":""},{"id":580995170,"identity":"f8a6e733-e0fd-4107-aee5-830308200fd7","order_by":1,"name":"Uchkun Kutliyev","email":"","orcid":"","institution":"Urgench State University named after Abu Raykhan Beruni","correspondingAuthor":false,"prefix":"","firstName":"Uchkun","middleName":"","lastName":"Kutliyev","suffix":""},{"id":580995171,"identity":"35f04a51-4d10-48e5-aa68-96fafeb22a0b","order_by":2,"name":"Erkin Yusupov","email":"","orcid":"","institution":"Institute of Enterpreneurship and Pedagogy named after Denov, Uzbekistan.","correspondingAuthor":false,"prefix":"","firstName":"Erkin","middleName":"","lastName":"Yusupov","suffix":""},{"id":580995172,"identity":"00219081-694d-41e6-96c0-59b5e1f61b65","order_by":3,"name":"Ishmunin Yadgarov","email":"","orcid":"","institution":"Arifov Institute of Ion-Plasma and Laser Technologies, Academy of Sciences of Uzbekistan","correspondingAuthor":false,"prefix":"","firstName":"Ishmunin","middleName":"","lastName":"Yadgarov","suffix":""},{"id":580995173,"identity":"7bf0ba24-f10d-4e68-a553-e7eae601554c","order_by":4,"name":"Utkir Uljayev","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIie3QsQrCMBCA4QuFuAS7VhR9hZZMYt/EJSLUpe4dRAJCXQRXH6clkKnvoCK4qrg4etUuDq0ZBfNDbroPkgDYbD8ZhQxnj0icVzxtAOeLeBNWErID8KgJKWPlcJgJ8ffpRCWgmLNWuhsmaklbK+XDIhzXEk2zvEBCNlHUjQvlUaanAnQ0l7WkJXNZEhlzPk+ReDHPiFQGZHu586EZwYu9yC4mJ1IR0UQ6OhK59GdIzsFxU8w6Kb7FFw1vaSvNbzIZ9YPt9JA9kpHr4o9510VYS6rrAQQfG6JxvWpgsmSz2Wz/2RN981VPudeWAAAAAABJRU5ErkJggg==","orcid":"","institution":"Institute of Enterpreneurship and Pedagogy named after Denov, Uzbekistan.","correspondingAuthor":true,"prefix":"","firstName":"Utkir","middleName":"","lastName":"Uljayev","suffix":""}],"badges":[],"createdAt":"2026-01-14 11:53:11","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8601393/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8601393/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-026-06722-7","type":"published","date":"2026-04-30T15:58:04+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":102752996,"identity":"19a383d7-f627-42f4-b3a2-8fa725ebd18d","added_by":"auto","created_at":"2026-02-16 09:33:37","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":359574,"visible":true,"origin":"","legend":"\u003cp\u003e(\u003cem\u003ea\u003c/em\u003e) Top and side views of the B-DWNT(8,0)@(17,0) model system. Carbon (C) and Boron (B) atoms are shown in gray and coral, respectively.\u003c/p\u003e","description":"","filename":"1.png","url":"https://assets-eu.researchsquare.com/files/rs-8601393/v1/9c3cc4552e5d55f77da43853.png"},{"id":102753002,"identity":"ca7b0978-e5eb-4733-836e-049f9d9d3c1b","added_by":"auto","created_at":"2026-02-16 09:33:40","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":281995,"visible":true,"origin":"","legend":"\u003cp\u003e(\u003cem\u003ea\u003c/em\u003e) The variation of the thermal conductivity coefficient with doping amount and temperature, (\u003cem\u003eb\u003c/em\u003e) The alteration in the partial charge of adsorbed B atoms in relation to temperature.\u003c/p\u003e","description":"","filename":"2.png","url":"https://assets-eu.researchsquare.com/files/rs-8601393/v1/806170610d06192b9dd63891.png"},{"id":108438089,"identity":"a8debfe1-15ab-47c6-830d-079d7dd2741b","added_by":"auto","created_at":"2026-05-04 16:07:29","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":886435,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8601393/v1/dd6820ac-e3e5-4b25-a124-e7fb945ce6a8.pdf"},{"id":102754030,"identity":"266cb84e-5d4c-4a81-9efd-2f283aa4fe9e","added_by":"auto","created_at":"2026-02-16 09:36:52","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":451621,"visible":true,"origin":"","legend":"","description":"","filename":"GraphicalAbstractpictogram.docx","url":"https://assets-eu.researchsquare.com/files/rs-8601393/v1/729137a46af0de2e306920e4.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eAtomistic Insights Into Charge Transfer and Lattice Thermal Transport in Boron-Functionalized Dwnt\u003c/p\u003e","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eDouble-walled carbon nanotubes (DWNTs) are unique quasi-one-dimensional nanostructures composed of two concentric single-walled carbon nanotubes (SWNTs), resulting in a hybrid system where inner and outer tubes interact through weak Van der Waals forces yet maintain distinct electronic identities [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e, \u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e]. As a result, DWNTs simultaneously inherit the remarkable mechanical stiffness, high thermal conductivity, and versatile electronic characteristics of SWNTs, while offering improved structural robustness and tunable interlayer effects that single-walled tubes alone cannot provide [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e]. The carbon nanotubes (CNT) are tubular-shaped one-dimensional sp\u003csup\u003e2\u003c/sup\u003e-hybridized carbon atoms arranged on honeycomb lattices. Since the rediscovery of CNTs by Iijima [\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e], it is one of the most explored nanomaterials. The electronic landscape of DWNTs, however, is highly sensitive to geometric chirality, interwall spacing, and chemical modification, necessitating detailed investigations into how tailored dopants influence their structural and functional behavior [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. Chemical doping has emerged as an effective strategy for modulating the electronic properties of carbon nanotubes, enabling precise control over charge carrier concentration, bandgap engineering, and defect-state formation [\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e, \u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eVarious types of nanotubes include CNTs [\u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e], Boron Nitride Nanotubes (BNNTs) [\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e], Metallic Nanotubes (WS\u003csub\u003e2\u003c/sub\u003e, MoS\u003csub\u003e2\u003c/sub\u003e) [\u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e7\u003c/span\u003e], Polymer Nanotubes [\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e], Silicon Nanotubes (SiNTs) [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e]. These nanotubes, celebrated for their unique properties, have a wide range of applications in microelectronics [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e], energy storage, solar cells, sensors, cancer therapy, and drug delivery [\u003cspan additionalcitationids=\"CR12\" citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e]. They garner interest across various fields, including physics, chemistry, and materials science [\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e], showcasing their potential in electronic devices [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e], sensors [\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e], material reinforcement [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e], adsorbents [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e], and numerous other applications [\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eChemical modification of carbon nanotubes (CNTs) has emerged as a versatile strategy for tailoring their structural, electronic, and chemical properties to meet the requirements of advanced applications. Among these strategies, functionalization-achieved through substitutional reactions involving heteroatoms or reactive functional groups-plays a pivotal role in tuning CNT solubility, chemical reactivity, defect density, and overall physicochemical behavior [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. Such functionalization not only enhances dispersion in solvents but also facilitates the debundling of nanotube aggregates, thereby improving their accessibility for subsequent processing steps [\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e]. As a result, considerable research attention has been devoted to understanding the interaction mechanisms between double-walled carbon nanotubes (DWNTs) and various dopant species, including boron boron (B) [\u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e22\u003c/span\u003e], nitrogen (N) [\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e], calcium (Ca) [\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e], palladium (Pd) [\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e], fluorine (F) [\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e], bromine [\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e], and platinum (Pt) [\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e]. These dopants induce distinct modifications to the electronic structure, charge distribution, and surface chemistry of DWNTs, offering valuable pathways for engineering their mechanical, electronic, thermal, and catalytic functionalities [\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn recent years, boron-doped carbon nanotubes (B-CNTs) have attracted significant scientific attention owing to their tunable electronic characteristics and broad technological applicability applications [\u003cspan citationid=\"CR30\" class=\"CitationRef\"\u003e30\u003c/span\u003e, \u003cspan citationid=\"CR31\" class=\"CitationRef\"\u003e31\u003c/span\u003e]. The incorporation of boron atoms into the carbon lattice induces substantial modifications in the electronic structure, resulting in enhanced electrical conductivity, increased catalytic performance, and improved chemical reactivity [\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e, \u003cspan citationid=\"CR32\" class=\"CitationRef\"\u003e32\u003c/span\u003e]. These boron-induced enhancements position B-CNTs as promising candidates for next-generation energy storage systems, chemical and gas sensors, heterogeneous catalysis, and a variety of nanoscale device architectures nanotechnology [\u003cspan citationid=\"CR33\" class=\"CitationRef\"\u003e33\u003c/span\u003e]. Substitutional boron doping in pristine CNTs enables precise modulation of their electronic behavior by effectively shifting the Fermi level toward the valence band, thereby transforming semiconducting nanotubes into metallic conductors under appropriate conditions band [\u003cspan citationid=\"CR34\" class=\"CitationRef\"\u003e34\u003c/span\u003e]. In addition to electronic restructuring, boron incorporation influences the crystallinity and mechanical stiffness of CNTs by introducing localized lattice distortions and modifying the stability of sp\u0026sup2;-hybridized carbon frameworks CNTs [\u003cspan citationid=\"CR35\" class=\"CitationRef\"\u003e35\u003c/span\u003e]. Moreover, B doping enables controlled band-gap modulation, allowing the electronic properties of CNTs to be tailored for specific functional applications. Consequently, boron remains one of the most preferred dopant elements for substitution reactions due to its atomic compatibility with carbon and its ability to induce desirable property modifications with minimal structural disruption [\u003cspan citationid=\"CR36\" class=\"CitationRef\"\u003e36\u003c/span\u003e, \u003cspan citationid=\"CR37\" class=\"CitationRef\"\u003e37\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eBoron acts as an effective \u003cem\u003ep\u003c/em\u003e-type dopant in CNTs, promoting nanotube growth and improving their resistance to oxidation [\u003cspan citationid=\"CR38\" class=\"CitationRef\"\u003e38\u003c/span\u003e]. Due to the similar atomic radii of boron and carbon, boron atoms can be readily incorporated into the graphite lattice, enabling the formation of structurally stable boron-doped CNTs (B-CNTs). Several synthesis techniques have been employed to produce B-CNTs, including carbon arc discharge, laser ablation [\u003cspan citationid=\"CR39\" class=\"CitationRef\"\u003e39\u003c/span\u003e], substitution reactions [\u003cspan citationid=\"CR40\" class=\"CitationRef\"\u003e40\u003c/span\u003e], and chemical vapor deposition (CVD) [\u003cspan citationid=\"CR41\" class=\"CitationRef\"\u003e41\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eBeyond facilitating nanotube growth, boron also significantly enhances the oxidation stability of CNTs [\u003cspan citationid=\"CR42\" class=\"CitationRef\"\u003e42\u003c/span\u003e]. Moreover, due to the comparable atomic sizes and bonding characteristics of boron and carbon, boron doping plays an important role in tuning nanotube morphology as well as their mechanical, optical, and electrical properties. CNTs can be synthesized from boron-containing precursors using techniques such as CVD and ALD [\u003cspan citationid=\"CR43\" class=\"CitationRef\"\u003e43\u003c/span\u003e], and their diverse physicochemical characteristics continue to be extensively investigated.\u003c/p\u003e \u003cp\u003eIn this context, the present study focuses on employing molecular dynamics (MD) simulations to systematically explore the influence of boron doping on the electronic and thermal properties of single-walled carbon nanotubes (SWCNTs). By examining the atomistic-level changes in charge distribution, density of states, and phonon transport, this work aims to provide a comprehensive understanding of how boron incorporation can be leveraged to tailor the functional performance of carbon nanotube-based nanomaterials.\u003c/p\u003e"},{"header":"2. Computational details","content":"\u003cp\u003eWe investigate the incorporation of boron (B) atoms onto double-walled carbon nanotubes (B-DWNTs) using reactive MD simulations performed with the LAMMPS package [\u003cspan citationid=\"CR44\" class=\"CitationRef\"\u003e44\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eInteratomic interactions are described using the ReaxFF reactive force field, which enables the accurate representation of bond breaking, bond formation, and charge redistribution processes during doping [\u003cspan citationid=\"CR45\" class=\"CitationRef\"\u003e45\u003c/span\u003e]. As model structures, we selected the widely studied chiral DWNT configuration (8,0)@(17,0), which has been frequently employed in previous computational and experimental studies [\u003cspan citationid=\"CR46\" class=\"CitationRef\"\u003e46\u003c/span\u003e]. In our simulations, pristine semiconductor (8,0)@(17,0) nanotubes were used as the reference system and are denoted as B-DWNT(8,0)@(17,0) (Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003ea). The (8,0)@(17,0) B-DWNT model features inner and outer nanotube diameters of 6.37 \u0026Aring; and 13.57 \u0026Aring;, respectively, aligning well with experimentally reported interwall spacings for similar nanotube structures [\u003cspan citationid=\"CR47\" class=\"CitationRef\"\u003e47\u003c/span\u003e]. Periodic boundary conditions were applied along the \u003cem\u003ez\u003c/em\u003e-axis, enabling the modeling of infinitely long nanotubes. The simulation domain corresponds to a tube length of 29.82 \u0026Aring; for the B-DWNT(8,0)@(17,0) configuration. The (8,0)@(17,0) DWNT structure contains a total of 622 carbon atoms, to which boron atoms were introduced at concentrations ranging from 0% to 9.65%, allowing systematic analysis of doping effects across multiple substitution levels.\u003c/p\u003e \u003cp\u003eInitially, the total energy of each B-DWNT configuration was minimized using the conjugate-gradient algorithm to eliminate unfavorable atomic overlaps and obtain a mechanically stable starting structure. Following minimization, the temperature and pressure of all systems were equilibrated at the target thermodynamic conditions (300, 600, 900, 1200, and 1500 K; 0 Pa) within the NpT ensemble using the Berendsen thermostat and barostat [\u003cspan citationid=\"CR48\" class=\"CitationRef\"\u003e48\u003c/span\u003e]. The applied heating rate of 1 K/ps falls well within the standard range reported in prior simulation studies (0.1\u0026ndash;10 K/ps) ) [\u003cspan citationid=\"CR49\" class=\"CitationRef\"\u003e49\u003c/span\u003e], thereby ensuring gradual thermal evolution without inducing nonphysical fluctuations in system equilibrium. To accurately describe the chemisorption dynamics of boron atoms on DWNT surfaces, simulations were subsequently conducted at fixed temperatures between 300 and 1500 K for 100 ps using the Bussi thermostat [\u003cspan citationid=\"CR50\" class=\"CitationRef\"\u003e50\u003c/span\u003e], which provides improved canonical sampling and stable temperature control during reactive events. Thermal transport analyses were then performed under the NVE ensemble to preserve total energy and enable direct evaluation of heat-flow characteristics.\u003c/p\u003e \u003cp\u003eBecause the double-walled nanotubes were modeled as infinitely long structures via periodic boundary conditions along the axial direction, heat-transfer behavior was assessed in terms of the boron concentration (%) rather than explicit atom counts. This approach ensures size-independent comparison of thermal conductivity across differently doped B-DWNT systems and reflects the intrinsic influence of dopant content on phonon-mediated heat transport.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eTo quantify the extent of boron incorporation, we determine the relative concentration (%) of B-doped sites on the surfaces of pristine DWNTs across a range of temperatures (300, 600, 900, 1200, and 1500 K) as follows:\u003cdiv id=\"Equa\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equa\" name=\"EquationSource\"\u003e\n$$\\:\\rho\\:=\\frac{\\text{n}\\text{u}\\text{m}\\text{b}\\text{e}\\text{r}\\:\\text{o}\\text{f}\\:\\text{d}\\text{o}\\text{p}\\text{i}\\text{n}\\text{g}\\:\\text{b}\\text{o}\\text{r}\\text{o}\\text{n}\\:\\text{a}\\text{t}\\text{o}\\text{m}\\text{s}\\:\\left({\\text{N}}_{B}\\right)}{\\text{t}\\text{o}\\text{t}\\text{a}\\text{l}\\:\\text{a}\\text{t}\\text{o}\\text{m}\\text{s}\\:\\text{i}\\text{n}\\:\\text{a}\\:\\text{p}\\text{r}\\text{i}\\text{s}\\text{t}\\text{i}\\text{n}\\text{e}\\:\\text{D}\\text{W}\\text{N}\\text{T}\\:\\left({\\text{N}}_{C}\\right)}*100\\%\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\left(1\\right)$$\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere, N\u003csub\u003e\u003cem\u003eB\u003c/em\u003e\u003c/sub\u003e- number of doping boron (B) and N\u003csub\u003e\u003cem\u003eC\u003c/em\u003e\u003c/sub\u003e- number of carbon atoms.\u003cdiv class=\"BlockQuote\"\u003e\u003cp\u003eThe Green-Kubo formula is used to determine the thermal conductivity coefficient [\u003cspan citationid=\"CR51\" class=\"CitationRef\"\u003e51\u003c/span\u003e]:\u003c/p\u003e\u003c/div\u003e\u003cdiv id=\"Equb\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equb\" name=\"EquationSource\"\u003e\n$$\\:k=\\frac{1}{3V{k}_{B}{T}^{2}}\\underset{0}{\\overset{\\infty\\:}{\\int\\:}}⟨J\\left(0\\right)\\bullet\\:J\\left(t\\right)⟩dt$$\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere \u003cem\u003eV\u003c/em\u003e is the system volume, \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{k}_{B}\\)\u003c/span\u003e\u003c/span\u003e Boltzmann constant, \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:T\\)\u003c/span\u003e\u003c/span\u003e temperature, The angle brackets \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:⟨--⟩\\)\u003c/span\u003e\u003c/span\u003e represent the average value of the heat flux autocorrelation function \u003cem\u003eJ(t)\u003c/em\u003e over all atoms. The heat flux \u003cem\u003eJ(t)\u003c/em\u003e is determined by the following formula:\u003cdiv id=\"Equc\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equc\" name=\"EquationSource\"\u003e\n$$\\:J\\left(t\\right)=\\frac{1}{2V}\\sum\\:_{i=1}^{N}\\sum\\:_{j=1}^{N}{r}_{ij}\\bullet\\:({F}_{ij}\\bullet\\:{v}_{i})\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\:\\left(3\\right)$$\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003ewhere \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{r}_{ij}\\)\u003c/span\u003e\u003c/span\u003eand \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{F}_{ij}\\)\u003c/span\u003e\u003c/span\u003e represent the distance and force between atoms \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:i\\)\u003c/span\u003e\u003c/span\u003e and \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:j\\)\u003c/span\u003e\u003c/span\u003e, and \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:{v}_{i}\\)\u003c/span\u003e\u003c/span\u003e represents the velocity of atom \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:i\\)\u003c/span\u003e\u003c/span\u003e.\u003c/p\u003e \u003cp\u003eIn all simulations, the MD time step was set to 0.1 fs to ensure accurate resolution of atomic-scale interactions. The simulations are conducted 5 times for each study case, and the results are obtained by averaging the corresponding physical quantities.\u003c/p\u003e"},{"header":"3. Results and discussion","content":"\u003cp\u003eThe thermal and electrical transport properties of boron-doped double-walled carbon nanotubes (B-DWNTs) exhibit pronounced dependencies on both temperature and boron concentration. Boron incorporation significantly alters the charge distribution within the DWNT structure, leading to measurable changes in electrical transport behavior, while simultaneously introducing lattice distortions that affect phonon-mediated heat conduction. As temperature increases, enhanced phonon\u0026ndash;phonon scattering and dopant-induced disorder jointly contribute to a reduction in thermal conductivity, whereas electrical transport initially improves due to \u003cem\u003ep\u003c/em\u003e-type charge carrier generation before deteriorating at higher doping levels due to defect-induced scattering. These coupled trends highlight the complex interplay between electronic and thermal transport mechanisms in B-DWNTs under varying thermal and doping conditions [\u003cspan citationid=\"CR51\" class=\"CitationRef\"\u003e51\u003c/span\u003e].\u003c/p\u003e \u003cdiv id=\"Sec4\" class=\"Section2\"\u003e \u003ch2\u003e3.1. Electrical transport properties\u003c/h2\u003e \u003cp\u003eWhen CNTs are synthesized in the presence of boron (B) at various temperatures, the degree of dopant incorporation and the resulting structural properties are dictated by several thermodynamic and kinetic factors. Prior studies indicate that efficient substitution of boron into the carbon lattice generally necessitates high carbonization temperatures, typically within the range of 600\u0026ndash;1100\u0026deg;C, where sufficient atomic mobility and defect reactivity enable stable B\u0026ndash;C bond formation [\u003cspan citationid=\"CR52\" class=\"CitationRef\"\u003e52\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eAt relatively low synthesis temperatures, the introduction of boron (B) into carbon nanotubes often leads to the formation of numerous structural imperfections within the graphitic lattice. Such defect generation typically degrades both the electrical conductivity and thermal transport efficiency of the resulting CNTs. Conversely, when boron incorporation occurs at sufficiently high temperatures, the improved mobility of B atoms facilitates better lattice ordering, enhanced thermal robustness, and superior electrical and mechanical performance [\u003cspan citationid=\"CR53\" class=\"CitationRef\"\u003e53\u003c/span\u003e]. For this reason, the present work investigates how temperature influences B-DWNTs over a range of discrete values: (300\u0026ndash;1500) K.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eThe simulation results demonstrate clear temperature-dependent changes in both the amount of boron retained on the DWNT(8,0)@(17,0) surfaces and the spatial distribution of dopants. These variations arise from several interconnected structural and energetic factors, including nanotube curvature, local bonding geometry, and the configuration of neighboring carbon rings, all of which strongly affect the chemisorption pathways and stability of B atoms on CNT surfaces [\u003cspan citationid=\"CR54\" class=\"CitationRef\"\u003e54\u003c/span\u003e]. As the temperature increases, dopant retention becomes more sensitive to the specific atomic environment: depending on their position in the hexagonal lattice, certain B atoms may undergo thermally activated desorption or migrate along the nanotube surface [\u003cspan citationid=\"CR55\" class=\"CitationRef\"\u003e55\u003c/span\u003e]. Furthermore, the influx of additional boron atoms alters surface dynamics. Interactions between adjacent adsorbed B atoms can promote the formation of B₂ dimers through the Langmuir-Hinshelwood recombination mechanism, where two nearby boron atoms form a covalent bond.\u003c/p\u003e \u003cp\u003eOverall, the temperature interval explored in this study (300\u0026ndash;1500) K plays a decisive role in determining both the number of boron atoms successfully incorporated onto DWNT surfaces and the stability of their configurations. Consequently, the structural and physicochemical characteristics of B-DWNTs are strongly governed by the thermal conditions under which doping occurs [\u003cspan citationid=\"CR56\" class=\"CitationRef\"\u003e56\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eFurthermore, the disparity in electronegativity between carbon (2.55) and boron (2.04) leads to a pronounced redistribution of electronic charge upon boron doping. Due to its lower electronegativity, boron atoms are more prone to electron donation, resulting in a positive partial charge that increases with the doping level (\u003cem\u003eρ\u003c/em\u003e %) over the temperature range of 300\u0026ndash;1500 K. As the concentration of boron rises, the number of electron-deficient sites on the DWNT surface grows, thereby perturbing the intrinsic electronic structure of the nanotube [\u003cspan citationid=\"CR57\" class=\"CitationRef\"\u003e57\u003c/span\u003e]. This enhanced charge imbalance promotes stronger electron transfer interactions between boron atoms and neighboring carbon atoms, as well as among the boron atoms themselves. Consequently, the gradual increase in partial charge with higher \u003cem\u003eρ\u003c/em\u003e % effectively reflects the cumulative alterations in the electronic properties of DWNTs induced by boron incorporation [\u003cspan citationid=\"CR58\" class=\"CitationRef\"\u003e58\u003c/span\u003e]. The partial charges of B-DWNT(8,0@17,0) nanotubes were systematically analyzed across a temperature range of 300\u0026ndash;1500 K. At 300 K, the partial charge increased from approximately 0.032\u003cem\u003ee\u003c/em\u003e (0.96%) to 6.352\u003cem\u003ee\u003c/em\u003e (9.65%) upon doping, while in other B-DWNT(8,0@17,0) configurations, the corresponding values ranged from ~\u0026thinsp;0.041\u003cem\u003ee\u003c/em\u003e (0.96%) to ~\u0026thinsp;4.867\u003cem\u003ee\u003c/em\u003e (9.65%) at 600 K. At elevated temperatures, the partial charges continued to rise: from ~\u0026thinsp;0.053\u003cem\u003ee\u003c/em\u003e (0.96%) to ~\u0026thinsp;4.996\u003cem\u003ee\u003c/em\u003e (9.65%) at 900 K, from ~\u0026thinsp;0.065\u003cem\u003ee\u003c/em\u003e (0.96%) to ~\u0026thinsp;6.096\u003cem\u003ee\u003c/em\u003e (9.65%) at 1200 K, and from ~\u0026thinsp;0.082\u003cem\u003ee\u003c/em\u003e (0.96%) to ~\u0026thinsp;6.352\u003cem\u003ee\u003c/em\u003e (9.65%) at 1500 K (Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e). These results indicate that an increase in boron concentration leads to a proportional enhancement of positive partial charges in the DWNT system, confirming the trends observed in previous studies [\u003cspan citationid=\"CR43\" class=\"CitationRef\"\u003e43\u003c/span\u003e]. Furthermore, two B-DWNT(8,0@17,0), were subjected to various temperatures, and the evolution of their partial charges (\u003cem\u003ee\u003c/em\u003e) was compared to provide a detailed insight into the effect of doping and thermal conditions on charge redistribution.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003ePartial charge variation with boron (B) atom doping at different temperatures for B-DWNT (8,0@17,0)\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"11\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c8\" colnum=\"8\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c9\" colnum=\"9\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c10\" colnum=\"10\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c11\" colnum=\"11\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eBoron doping (%)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colspan=\"5\" nameend=\"c6\" namest=\"c2\"\u003e \u003cp\u003ePartial charge (\u003cem\u003ee\u003c/em\u003e)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colspan=\"5\" nameend=\"c11\" namest=\"c7\"\u003e \u003cp\u003eThermal conductivity coefficient (W/m\u0026middot;K)\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003e300 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003e600 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e900 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003e1200 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c6\"\u003e \u003cp\u003e1500 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c7\"\u003e \u003cp\u003e300 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c8\"\u003e \u003cp\u003e600 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c9\"\u003e \u003cp\u003e900 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c10\"\u003e \u003cp\u003e1200 K\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c11\"\u003e \u003cp\u003e1500 K\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003e\u003cb\u003e0.96\u003c/b\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.032\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.041\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e0.065\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e0.072\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e \u003cp\u003e0.082\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e \u003cp\u003e3651\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e \u003cp\u003e2186\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e \u003cp\u003e1418\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c10\"\u003e \u003cp\u003e1224\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c11\"\u003e \u003cp\u003e1062\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003e\u003cb\u003e6.75\u003c/b\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e2.455\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e2.485\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e2.643\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e2.738\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e \u003cp\u003e2.823\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e \u003cp\u003e2982\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e \u003cp\u003e1492\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e \u003cp\u003e948\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c10\"\u003e \u003cp\u003e732\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c11\"\u003e \u003cp\u003e617\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003e\u003cb\u003e9.65\u003c/b\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e5.833\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e5.868\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e6.096\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e6.233\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e \u003cp\u003e6.352\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e \u003cp\u003e2737\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e \u003cp\u003e1285\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e \u003cp\u003e851\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c10\"\u003e \u003cp\u003e588\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c11\"\u003e \u003cp\u003e489\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003eThe results reveal that at low boron doping levels (1%), the variation in partial charge is relatively small (Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003eb). At these concentrations, the introduction of isolated boron atoms primarily generates localized defects within the carbon lattice, which restrict the delocalization of π-electrons and increase carrier scattering. Consequently, electrical conductivity is reduced despite the presence of dopant atoms. As the boron concentration increases to an intermediate range (1\u0026ndash;4%), a gradual rise in partial charge is observed in the B-DWNT system, particularly within the temperature interval of 300\u0026ndash;900 K. This behavior can be attributed to the lower electronegativity of boron compared to carbon, which results in hole injection into the nanotube framework and strengthens the \u003cem\u003ep\u003c/em\u003e-type semiconducting character of the B-DWNTs. Under these conditions, electrical conductivity is moderately enhanced due to improved charge carrier availability.\u003c/p\u003e \u003cp\u003eIn contrast, at higher boron doping levels (\u0026gt;\u0026thinsp;4%), a pronounced decline in partial charge is detected. When the boron concentration exceeds approximately 7.5-8%, excessive substitutional defects significantly disrupt the π-electron network of the carbon nanotube, leading to strong carrier localization and intensified scattering processes. This defect-dominated regime suppresses charge transport and outweighs the beneficial effects of hole doping. Structural analysis further supports these observations, as the average bond lengths of C\u0026ndash;C and B\u0026ndash;C were determined to be 1.422 \u0026Aring; and 1.517 \u0026Aring;, respectively. The elongation of B\u0026ndash;C bonds relative to C\u0026ndash;C bonds introduces local lattice distortions, reinforcing the correlation between structural disorder, charge redistribution, and the observed degradation in electrical transport at high doping levels [\u003cspan citationid=\"CR57\" class=\"CitationRef\"\u003e57\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eGenerally, the low electronegativity of boron introduces hole carriers, resulting in positive partial charges and \u003cem\u003ep\u003c/em\u003e-type behavior in DWNTs.\u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec5\" class=\"Section2\"\u003e \u003ch2\u003e3.2. Thermal conductivity (k) properties\u003c/h2\u003e \u003cp\u003eFigure \u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003ea shows the thermal conductivity coefficient for (8,0@17,0) B-DWNTs doped with different amounts (\u003cem\u003eρ\u003c/em\u003e%) of boron (B) as a function of temperature (300\u0026ndash;1500 K). In particular, for the B-DWNT(8,0@17,0) system with a boron concentration of 0.96%, the thermal conductivity (\u003cem\u003ek\u003c/em\u003e) was found to be 3651 W/m\u0026middot;K at 300 K and decreased to 1418 W/m\u0026middot;K at 900 K. This increase in temperature resulted in an approximately 2.57-fold reduction in thermal conductivity. A further rise in temperature from 900 K to 1500 K led to an additional decrease in \u003cem\u003ek\u003c/em\u003e by a factor of about 1.33. Overall, when comparing the thermal conductivity at 300 K and 1500 K, an almost 3.44-fold reduction was observed (Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e).\u003c/p\u003e \u003cp\u003eThese findings clearly demonstrate that even at relatively low boron doping levels, the thermal conductivity of B-DWNTs exhibits a pronounced decline with increasing temperature. This behavior can be attributed to enhanced phonon\u0026ndash;phonon scattering at elevated temperatures, which significantly suppresses heat transport efficiency within the nanotube structure.\u003c/p\u003e \u003cp\u003eOverall, boron doping induces a pronounced and systematic modification of thermal transport in double-walled carbon nanotubes, with the effect becoming increasingly significant as both dopant concentration and temperature rise. At low boron contents (\u003cem\u003eρ\u003c/em\u003e\u0026thinsp;\u0026lt;\u0026thinsp;3%) and moderate temperatures (300\u0026ndash;400 K), a slight enhancement or near-preservation of thermal conductivity is observed, which can be attributed to limited lattice perturbation and relatively weak phonon scattering. However, as the boron concentration increases beyond ~\u0026thinsp;4\u0026ndash;5%, the accumulation of substitutional defects and local lattice distortions substantially enhances phonon scattering, leading to a marked reduction in thermal conductivity. This degradation becomes more severe in the intermediate to high doping regime (\u003cem\u003eρ\u003c/em\u003e\u0026thinsp;\u0026asymp;\u0026thinsp;6\u0026ndash;9.65%), where structural disorder dominates the phonon transport process. In this range, the phonon mean free path is significantly shortened due to defect-induced scattering, mass-difference effects, and localized strain fields, ultimately suppressing phonon group velocities across a broad frequency spectrum. Consequently, in heavily doped B-DWNT(8,0)@(17,0) systems, thermal conductivity approaches its minimum values at boron concentrations near 9.65%, reflecting the near-complete disruption of efficient heat transfer pathways.\u003c/p\u003e \u003cp\u003eTemperature plays a critical role in amplifying these effects. At elevated temperatures (T\u0026thinsp;\u0026gt;\u0026thinsp;500 K), phonon\u0026ndash;phonon scattering becomes the dominant heat dissipation mechanism, causing thermal conductivity to decrease irrespective of dopant concentration [\u003cspan citationid=\"CR58\" class=\"CitationRef\"\u003e58\u003c/span\u003e]. Nevertheless, in boron-rich DWNTs (\u0026gt;\u0026thinsp;6%), this intrinsic temperature-driven reduction is further intensified by dopant-induced structural disorder, which inhibits the coherent propagation of lattice vibrations. As a result, the onset of rapid thermal conductivity degradation consistently occurs at boron concentrations of approximately 7\u0026ndash;8% across the entire investigated temperature range (300\u0026ndash;1500 K).\u003c/p\u003e \u003cp\u003eOverall, the combined influence of substitutional disorder, localized lattice distortions, mass-difference scattering, and enhanced anharmonic phonon interactions leads to a temperature-dependent suppression of thermal transport in boron-doped DWNTs. These findings demonstrate that boron incorporation fundamentally alters the vibrational landscape of DWNTs, thereby reshaping the dominant energy transport mechanisms, particularly under conditions of heavy doping and thermal excitation.\u003c/p\u003e \u003c/div\u003e"},{"header":"4. Conclusion","content":"\u003cp\u003eThis study employed atomistic modeling to examine the influence of boron doping on the electrical and thermal transport behavior of double-walled carbon nanotubes with the (8,0)@(17,0) configuration over a wide temperature range. The simulation results indicate that boron incorporation induces systematic changes in charge distribution within the DWNT lattice, leading to a moderate increase in the average partial charge as a function of both dopant concentration and temperature. These changes are associated with boron-carbon electronegativity differences and local structural distortions introduced by substitutional doping.\u003c/p\u003e \u003cp\u003eAt the same time, thermal transport is found to be progressively reduced with increasing boron content. The decrease in thermal conductivity can be attributed to enhanced phonon scattering arising from mass mismatch and dopant-induced lattice disorder. This effect becomes more evident at higher doping levels, where structural perturbations increasingly limit phonon propagation along the nanotube walls.\u003c/p\u003e \u003cp\u003eOverall, the results suggest that boron doping provides a controllable parameter for tuning the interplay between charge redistribution and phonon-mediated heat transport in double-walled carbon nanotubes. The observed trends highlight a trade-off between electrical and thermal transport properties rather than a simultaneous enhancement of both. These findings contribute to the molecular-level understanding of dopant effects in carbon-based nanostructures and may serve as a reference for future computational studies focused on transport modulation in nanotube systems.\u003c/p\u003e"},{"header":"Declarations","content":"\u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eU.U. , Sh.M. and I.Y wrote the main manuscript text, E.Y. and U.K prepared figures 1-2. All authors reviewed the manuscript.\"\u003c/p\u003e\u003ch2\u003eAcknowledgment\u003c/h2\u003e \u003cp\u003eThis research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eS Iijima, Carbon nanotubes: past, present, and future, Phys B Condens Matter 323:1\u0026ndash;10 (2002). \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1016/S0921-4526(02)00858-0\u003c/span\u003e\u003cspan address=\"10.1016/S0921-4526(02)00858-0\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eR Sr, K Priyadharshini, D Panda, A review on carbon nanotube: An overview of synthesis, properties, functionalization, characterization, and the application, Mater Sci Eng B 268:115095 (2021). \u003cspan 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targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eX Sha, B Jackson, D Lemoine, Quantum studies of Eley\u0026ndash;Rideal reactions between H atoms on a graphite surface, J Chem Phys 116:7158\u0026ndash;7169 (2002). \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1063/1.1463053\u003c/span\u003e\u003cspan address=\"10.1063/1.1463053\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eS V Boroznin, Carbon nanostructures containing boron impurity atoms: synthesis, physicochemical properties and potential applications, Mod Electron Mater 8:1\u0026ndash;9 (2022). \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1016/j.moem.2022.01.001\u003c/span\u003e\u003cspan address=\"10.1016/j.moem.2022.01.001\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eW T Riffe et al, Broadband optical phonon scattering reduces the thermal conductivity of multi-cation oxides, Nat Commun 16 (1) (2025). doi:\u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003e10.1038/s41467-025-58345-w\u003c/span\u003e\u003cspan address=\"10.1038/s41467-025-58345-w\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Reactive molecular dynamics, double-walled carbon nanotube, boron doping, thermal conductivity, charge distribution","lastPublishedDoi":"10.21203/rs.3.rs-8601393/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8601393/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study investigates the influence of boron (B) doping on the electrical and thermal transport properties of double-walled carbon nanotubes (DWNTs) with chiral indices (8,0)@(17,0) over a wide temperature range. Boron incorporation modulates the partial charge distribution, enhancing \u003cem\u003ep\u003c/em\u003e-type semiconducting behavior at low doping concentrations, while higher doping levels induce substitutional disorder and defect formation, leading to reduced electrical conductivity. Thermal transport is also affected, as defect-induced phonon scattering and mass-difference effects suppress phonon propagation at elevated doping levels. The results highlight the critical role of both dopant concentration and temperature in controlling charge redistribution, phonon scattering, and overall transport efficiency in DWNTs.\u003c/p\u003e \u003cp\u003eAll simulations were performed using classical molecular dynamics (MD) techniques. Double-walled carbon nanotube structures with chiral indices (8,0)@(17,0) were constructed and doped with boron at concentrations ranging from 0 to 9.65%. Partial atomic charges were analyzed to study charge redistribution, and non-equilibrium MD simulations were employed to compute thermal conductivity. Temperature-dependent behavior was evaluated by performing simulations across a broad temperature range. The interactions between carbon and boron atoms were modeled using validated force fields suitable for covalent systems, and phonon scattering effects were analyzed to quantify the impact of doping on thermal transport.\u003c/p\u003e","manuscriptTitle":"Atomistic Insights Into Charge Transfer and Lattice Thermal Transport in Boron-Functionalized Dwnt","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-02-16 09:13:30","doi":"10.21203/rs.3.rs-8601393/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2026-01-27T08:33:51+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-01-27T01:52:30+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-01-27T01:52:20+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2026-01-14T11:37:42+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"91aee0dc-0072-4de8-8974-8bb9f714adcc","owner":[],"postedDate":"February 16th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2026-05-04T16:07:23+00:00","versionOfRecord":{"articleIdentity":"rs-8601393","link":"https://doi.org/10.1007/s00894-026-06722-7","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2026-04-30 15:58:04","publishedOnDateReadable":"April 30th, 2026"},"versionCreatedAt":"2026-02-16 09:13:30","video":"","vorDoi":"10.1007/s00894-026-06722-7","vorDoiUrl":"https://doi.org/10.1007/s00894-026-06722-7","workflowStages":[]},"version":"v1","identity":"rs-8601393","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8601393","identity":"rs-8601393","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}