An extensive first-principles study of structural, electronic, optical, and mechanical properties of XBiF3 (where X = Na, Li) for optoelectronic applications 

An extensive first-principles study of structural, electronic, optical, and mechanical properties of XBiF3 (where X = Na, Li) for optoelectronic applications | 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 An extensive first-principles study of structural, electronic, optical, and mechanical properties of XBiF3 (where X = Na, Li) for optoelectronic applications Muhammad Usman Ghani, Muhammad Sagir, Muhammad Bilal Tahir, Shoukat Hussain, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4630004/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract We conducted an investigation on materials composed of bismuth-based fluoro-perovskites XBiF 3 (X = Na, Li), employing a density functional theory (DFT). This study included to examine the structural, electronic, mechanical, and optical properties of novel perovskites XBiF 3 (X = Na, Li) materials. According to Born stability criteria NaBiF 3 and LiBiF 3 are in cubic phase and stable. The lattice parameters of NaBiF 3 and LiBiF 3 were found after geometry optimization 3.78 and 4.11 Å, respectively. Concern compound NaBiF 3 and LiBiF 3 having band gap energy 2.14eV and 1.71eV respectively. NaBiF 3 shows direct band gap and LiBiF 3 shows indirect band gap properties. Optical properties are described in the energy range of 0-40eV. NaBiF 3 shows the high absorption as compared to the LiBiF 3 . Concern properties highlights that NaBiF 3 exhibits favorable dielectric properties and potentially for optoelectronic applications. Moreover, their reflectance is notably low over the visible spectrum in both compounds, suggesting a high absorption and potential for efficient solar energy harvesting applications. Perovskite material density functional theory electronic properties optical properties Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 1. Introduction The Gustav Rose found the perovskite material for the first time in 1839. Perovskite materials whose structure is similar to the calcium titanate oxide. ABX 3 is common prescription of perovskite. While X is usually consider of as an anion where AB is cation [ 1 – 3 ]. Researchers have become very interested in cubic perovskites [ 4 ] over the last few years because they have unique optoelectronic properties [ 5 – 8 ]. Because they can modify to have a direct band gap, these materials are better than others at absorbing light, which makes them useful in many situations. The rate of recombination is very low in these materials, and charge carriers can move around very easily. On top of that, these materials have a high dielectric constant and a low reflectivity. Because of these interesting properties, these kinds of materials are better for many optoelectronic uses. The higher rate of power conversion efficiency of these cubic perovskites has also made them a great choice for photovoltaic devices [ 8 , 9 ]. There is, however, lead in these materials, which has been shown to be harmful. With their cubic phase, perovskite materials can be used in a number of interesting ways in engineering and industry. It was reported that fluoroperovskites are used in many different technologies, mainly in the lens and semiconductor industries [ 10 , 11 ] and to design lenses that work well. Because fluoroperovskites don't have any birefringence, these compounds are thought to be the best ones for making lenses. Because of their different physical properties, they are used in light emitting and storage applications [ 12 ]. CsHgX 3 X= (F, Cl) was examined in terms of physical properties [ 13 ]. Fluorides interesting candidates because they have a unique structure and a lot of different properties. Recently, cubic fluoroperovskites have gotten a lot of interesting properties and can be used in a huge range of technological ways [ 14 ]. In the field of substance science, high throughout calculations are very important right now because they can predict new materials. Predicted some new perovskites that have never been seen before in theory or in practice. This study made us want to learn more about the predicted new materials. To the best of our knowledge, neither theory nor experiment has been used to look into the cubic fluoroperovskites NaBiF 3 and LiBiF 3 . So, we chose these new fluoroperovskites with the space group pm3m to study their structure, electronics, and optical features. Because of this, first-principles calculations need to be done to look into the physical properties of the new perovskite materials XBiF 3 (X = Na and Li). This article is divided into four parts. The first part is an introduction and explains why the study was done. In Section 2 , a briefly explanation of the method used to study the materials is given. In Unit 3, the research results are shown. In Unit 4, the conclusion of the study is given. 2. Computational Methodology Concern physical properties were calculated by using the CASTEP (Cambridge Serial Total Energy Package) that is based on DFT (density functional theory), was used to find the characteristics of material successfully. The position of each element were assigned as for Na, Li (0.0, 0.0, 0.0), Bi (0.5, 0.5, 0.5), and F (0.5, 0.5, 0.0). To accomplish a set of Khon-Shan equations a plane-wave pseudopotential method was employed by selecting the space group Pm3 m (221) [ 15 , 16 ]. For reliable and quick simulation results of orbital shape were not considered throughout the Brillion zone. Presence of core ions is the result of collision of nuclei with the electronic configuration. Owing to collision of valance electron and ionic core, electron pair were used to convergence. For geometry optimization the residual load were applied on every atoms which is 0.1eV [ 17 ]. To compute our calculation, we construct a 2×2×2 supercell of each element [ 18 ]. Furthermore, geometry optimization is calculated by employing the cut off energy 350 eV for NaBiF 3 and LiBiF 3 compounds. During geometry structure optimization, there are stress forces operating on unit cell atoms that amount to 0.03 eV/e. The k-integrations were finished on the Monkhorst pack-grids. The amplitude maximum was set to four steps for each strain in order to determine the elastic parameters. The extreme pressure was put at 0.4 GPa. A shift of 0.011 Å was chosen. After geometry optimization all properties calculated was done on the basis of optimized structure. 3. Results and discussions 3.1 Structural examination Initially, structure is built by putting the atomic positions. After building the structure optimizes and obtained the lattice parameter. The atomic configurations for the elements being examined are as follows: The electron configurations of the given elements are as follows: Sodium (Na): 1s 2 2s 2 2p 6 3s 1 , Lithium (Li): 1s²2s¹, Bismuth (Bi): 1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 10 4f 14 5s 2 5p 6 5d 10 6s 2 6p 3 , and Florine (F): 1s 2 2s 2 2p 5 . The lattice parameter was found to be NaBiF 3 and LiBiF 3 3.78Å and 4.11Å respectively. Concern physical characteristics were examined in terms of Murnaghan state equation which maintains the whole energy of concern materials. Overall results verified the volume of compounds are 54.01 (Å) 3 and 69.42 (Å) 3 NaBiF 3 and LiBiF 3 respectively. Unit cell of concern compounds are mentioned in Fig. 1 . This study focuses on the optimization of the of NaBiF 3 and LiBiF 3 compounds. The energy computed at the equilibrium volume of the cell is denoted as eV, which is dependent on the volume. It is worth noting that the previous research lacks theoretical or experimental evidence for the comparative analysis of NaBiF 3 and LiBiF 3 compounds. Consequently, subsequent measurements corroborate the findings obtained from our initial measurements. The energies of formation were observed which are NaBiF 3 and LiBiF 3 are − 1.62 eV and − 1.57 eV, respectively. Moreover, the Goldschmidt tolerance factor, denoted as t, is employed in the context of the perovskite stability structure, and its definition is as follows: $$t=\frac{{R}_{A}+{R}_{b}}{ \sqrt{2 } \left({R}_{B}+{R}_{b}\right)}$$ 1 3.2 Band Structure and DOS (density of States) The electronic profile is regarded as a distinguishing characteristic of materials. Additionally, these band structures illustrate the regions within the band gaps where electrons are localized or not. The valence band (VB) and the conduction band (CB) represent distinct energy bands within a material. The valence band (VB) is situated below the Fermi energy (E F ), whereas the conduction band (CB) is located above this energy level. Given that all observations are conducted at absolute zero temperature (0 K). If the valence band maximum (VBM) coincides precisely with the conduction band minimum (CBM), the bandgap will exhibit a direct band gap while do not lie at the same point called indirect band gap. The valence band maximum (VBM) and conduction band minimum (CBM) of NaBiF 3 exhibit perfect alignment, indicating a direct band gap in the ternary complex. On the other hand LiBiF 3 shows indirect band gap. At absolute zero temperature (0 K), the material under consideration exhibit semiconductor properties. The band gap of LiBiF 3 was calculated to be 1.71 eV and NaBiF 3 possesses a bandgap of 2.14eV. Figures 2 (a) and (b) illustrate the electrical band structure of NaBiF 3 and LiBiF 3 respectively. For further investigation the total density was considering the band structure mentioned in Fig. 3 .The highest peak is observed at a value of -19.805eV for LiBiCl 3 , while the secondary peak occurs at -9.85eV for NaBiCl 3 . Figures 4 (a) and (b) depicts illustrating the partial density of states (PDOS). The value of PDOS of NaBiCl 3 and LiBiCl 3 are found at d-state which means that the major contribution of electron is found in d-states tjat is present in valance band. Table 1 Electronic band gap and lattice parameter Lattice parameter (Bohr) NaBiF 3 and LiBiF 3 Calculated (GGA) 5×10 − 5 eV (presented work) NaBiF 3 and LiBiF 3 Volume Other calculations [ 20 ] The band gap (presented work) Other studies [ 20 ] a = 3.78, b = 3.78, c = 3.78 54.01 (Å) 3 a = 4.78 Å, b = 4.78Å, c = 4.78 Å 2.14 eV 2.65 eV a = 4.11, b = 4.11 c = 4.11 69.42 (Å) 3 a = 4.82 Å, b = 4.82Å, c = 4.82 Å 1.71 eV 3.12 eV 3.2.1. Population Investigation Before going to check the mechanical properties it is very important part to investigate the nature of the material like covalent or ionic bond. At this phenomenon the Mulliken population was used to calculate the bond nature of the materials. If value is nearly to zero of Mulliken population (MP) then bond nature of the material is to be considered ionic nature. If value is more positive then it also considers more ionic nature of the compounds. MP verifies that where the material is bonding and anti-bonding nature. If values is positive and negative it considered to be bonding and anti-bonding of the material respectively [ 21 ]. The value obtained from our calculation is 1.44 and 1.09 for NaBiF 3 and LiBiF 3 respectively. In calculation we noticed that NaBiF 3 have more positive value which guaranties that it is more covalent bond as compare to the LiBiF 3 . 3.3. Mechanical properties The arrangement of crystals is influenced by its elastic parameter values, which provide vital data on the mechanical features of the crystal nature. Here, the somatic features of materials, like that stiffness, and solidity are examined using the three elastic constant values, such as C 44 , C 12 , and C 11 . Table.2 shows the elastic parameters Cij. The value of Bulk modulus are determined by the relation of constant values of elastic parameters B= (C 11 + 2C 12 )/3. All concern parameter satisfied that concern compounds are mechanical stable. Elastic constant values are mentioned in Table 2 . Table 3 displays the Pugh's index ratio (B/G), Poisson's ratio (v), and Young's modulus (E). Utilizing the B/G ratio, one may ascertain the brittleness and ductility of compounds [ 22 ]. The standardized value to check the brittle properties of the materials is 1.75 which means that if value is higher than ductile otherwise it considered to be brittle properties [ 18 ]. In calculation it is reported that NaBiF 3 and LiBiF 3 meet Pugh's requirement for ductility nature. Additionally, Poisson's ratio (σ) verified that material is ductile when 0.26 values are greater of concern compounds if less it consider brittle. In our reports it was observed that NaBiF 3 and LiBiF 3 are ductile. Table 2 demonstrates the summary of mechanical properties. Anisotropic factor A, are further evaluated by applying elastic constant. If values of anisotropic values are one then material is isotropic if deviate then the material is anisotropic properties. In calculation results it was reported that compounds shows the anisotropic properties [ 23 ]. Table 2 The calculated elastic constants (Cij) of NaBiF 3 and LiBiF 3 perovskites Compounds C 11 C 12 C 44 NaBiF 3 23.001 11.64 17.57 LiBiF 3 6.866 4.592 3.740 Table 3 Calculated mechanical properties of NaBiF 3 and LiBiF 3 Compounds B R B V B (GPa) G (GPa) Y (GPa) σ A Pugh ratio NaBiF 3 26.88 26.88 26.88 12.79 4.55 0.31 0.49 1.88 LiBiF 3 5.72 5.72 5.72 4.43 6.18 0.29 0.46 1.94 $$\left\{\begin{array}{c}{C}_{11}-{C}_{12}> 0 \\ {C}_{11} > 0, {C}_{44}> 0\\ {C}_{11} + 2{C}_{12}> 0 \end{array}\right.$$ 2 B = B H = \(\frac{1}{2}\) (B V +B R ) ;G = G H = \(\frac{1}{2}\) (G V +G R ) (3) Values are evaluated by the following relationship.= B V = \(\frac{{C}_{11} +{C}_{12}}{3}\) G V = \(\frac{{C}_{11}-{C}_{12}+3{C}_{44}}{5}\) G R = \(\frac{{(C}_{11}- {C}_{12 }){C}_{44}}{{4C}_{44}+3({C}_{11}-{C}_{12})}\) Y = \(\frac{9BG}{3B+G}\) ν = \(\frac{3B-2G}{2(3B+G)}\) (5) 3.4 Optical properties Electromagnetic waves are being important rule in photoelectric properties. In optical properties we examine the conductivity, dielectric function ԑ(ω), Reflectivity R (ω), refractive index n (ω), absorption coefficient I (ω), and L (ω)energy function of our concern compounds. Wave-matter interactions, are responsible for all of these properties. To investigate optical qualities, one uses the dielectric functions ε(ω), which expressed as follows: ԑ(ω) = ԑ 1 (ω) + iε 2 (ω) (6) n (ω) = [ԑ 1 (ω)/2 + {ԑ 1 2 (ω) + ԑ 1 2 (ω)}/2] 1/2 (7) L (ω) = -Im (ԑ(ω) −1 ) = ԑ 2 (ω)/ ԑ 1 (ω) 2 + ԑ 2 2 (8) I (ω) = 2 1/2 ω [{ԑ 1 2 (ω)+ ԑ 1 2 (ω) 1/2 - ԑ 1 (ω)}] 1/2 (9) R (ω) = (n + ik – 1)/ (n + ik + 1) (10) The real and imaginary components of the dielectric equation are denoted as ε 1 (ω) and ε 2 (ω), respectively. Eq. (6) elegantly of the real and imaginary components. The real component of the quantity represents the manifestation of material polarization, while the imaginary part signifies the dissipation of energy, commonly referred to as the loss function. The dielectric function ε(ω) was investigated in order to ascertain the response of the compounds to incident radiation. Whether imaginary or real, exhibits variations in its components as a consequence of the energy possessed by the incident photon. Upon careful observation, it has been determined that exhibiting slight fluctuations in response to variations in the frequency of electromagnetic waves. The reflectivity of NaBiF 3 exhibits a maximum peak at 5.71 eV, where LiBiF 3 demonstrates a maximum peak at 17.81 electron volts. At zero electron volts, the reflectance of NaBiF 3 is observed to be 0.1237, whereas LiBiF 3 exhibits a reflectance of 0.09223. The reflectivity exhibits a gradual increase, progressing from 0eV to 0.09223, subsequently reaching 0.958 and for LiBiF 3 as illustrated in Fig. 6(a). The NaBiF 3 and LiBiF 3 composites are employed for the determination of the absorption coefficient I(ω) and dielectric function. In the compounds NaBiF 3 and LiBiF 3 , the primary absorption occurs at energy levels of 6.91 electron volts (eV) and 4.58 eV, respectively. The maximum absorption peaks for NaBiF 3 and LiBiF 3 are observed at energy levels of 19.72 eV and 16.52 eV, respectively. The process of absorption commences at an energy level of 2.809 electron volts (eV) for the compound NaBiF 3 and LiBiF 3 , which is 1.9 electron volt which is mentioned in Fig. 6 (b) [ 24 ]. Another fundamental characteristic is the refractive index, a quantity that quantifies the phenomenon of light ray deflection as it transitions from one denser to another denser medium. The incident light ray shall undergo refraction upon encountering these composites, specifically at the point of maximum refractive index (n). For NaBiF 3 , the refractive index is measured to be 2.11, corresponding to a peak energy of 5.19 eV and for LiBiF 3 which is 3.1 at 2.12 eV. It was observed that the phenomenon of light ray bending exhibits a gradual increase when reaching the value of LiBiF 3 , from 2.5 to 3.1. On the other hand, NaiBiF 3 demonstrates a refractive index of is slightly increases from 1.75 to 2.12. With an initial imaginary component k of NaBiF 3 k at 1.4eV and for LiBiF 3 which highest value at 1.92eV which is mention in Fig. 6 (c). Additionally, in the optical properties, one must consider the dielectric function, which is a fundamental factor. This function quantifies the relationship between the permittivity of a substance and the permittivity of free space. Properties of dielectric shall also elucidate the phenomenon of light polarization induced by charges, which the material is capable of accommodating. The real module of the dielectric parameters pertaining to NiBiF 3 manifests at an energy of 4.079 eV, while for LiBiF 3 , it occurs at 2.952 electron volts. Imaginary parameter which is dominant peak is observed for NaBiF 3 which is energy level of 5.92 eV, while the maximum peak with LiBiF 3 occurs at 9.44 electron volts. In the case of NaBiF 3 and LiBiF 3 , it is observed that the imaginary factor initiates at 0eV levels value is 2.753 and 6.682, respectively. Furthermore, it is noteworthy that this imaginary component exhibits a gradual increment as the energy increases at maximum 5.92 for NaBiF 3 and for LiBiF 3 which is 9.44 eV. The conductivity, which characterizes the material's ability to conduct electric charges, as depicted in Fig. 6 (e). The dominant component of the conductivity peak observed in NaBiF 3 commences at an energy level of 10.19 electron volts (eV) and exhibits trend as the energy decreases up to 24.267 eV. Conversely, in the case of LiBiF 3 , the conductivity maximum peak occurs at an energy level of 8.48 eV and after this it was noted the peak trend slightly decrease with the energy electron volt up to 15.535 eV. The loss function values for NaBiF 3 and LiBiF 3 at 0 electron volts (eV) are zero. At this energy level, no dissipation of energy and the substance absorbs zero energy. The rises of energy, the loss of energy in the matter gradually increases. The highest energy loss occurs at 21.016 eV and 21.150 eV and for LiBiF 3 which is 16.01eV. Beyond these energy levels, further increases in energy result in a decrease in energy loss within the matter. The aforementioned perovskite compounds are practical in electronic devices domains based on their optical characteristics. 4. Conclusion In Summary, we reported that materials composed of bismuth-based fluoro-perovskites are dynamical stable and in cubic phase. All concern properties such as structural, electronic, optical, mechanical were calculated by employing GGA an PBE approximation correlation function. In electronic properties NaBiF 3 and LiBiF 3 have suitable band gap that shows the semiconductor properties. NaBiF 3 have direct band gap and LiBiF 3 shows the indirect band gap properties. In mechanical properties NaBiF 3 and LiBiF 3 shows the ductile properties. Optical parameters such as dielectric function, optical conductivity, absorption coefficients, and reflectivity were computed, indicating concern materials potential use in optoelectronic devices. As a result, it has been claimed that the perovskites under study are excellent alternatives for a variety of energy conversion applications, including thermoelectric devices and solar energy harvesting. Declarations Author Contribution Contribution of all authors is as under;Methodology; Muhammad Sagir and Muhammad Usman Ghani.Conceptualization; Muhammad Bilal Tahir and Muhammad Usman Ghani.Validation; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Resources; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Investigation; Muhammad Sagir and Muhammad Usman Ghani.Data curation; Shoukat Hussain. Sami UllahFormal analysis; Muhammad Usman Ghani. Muhammad Bilal TahirWriting-original draft preparation; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Writing-review and editing; Muhammad Sagir and Muhammad Usman Ghani All authors have read and agreed to the published version of the manuscript. References L.G. Tejuca, J.L.G. Fierro, J.M. Tascón, Structure and reactivity of perovskite-type oxides, in Advances in catalysis (Elsevier, 1989), pp. 237–328 N. Labhasetwar et al., Perovskite-type catalytic materials for environmental applications. 2015 C. Sun, J.A. Alonso, M. J.J.A.E, Bian, Recent. Adv. perovskite-type oxides energy Convers. storage Appl. 11 (2), 2000459 (2021) B. Shi et al., Semitransparent perovskite solar cells: from materials and devices to applications. 2020. 32(3): p. 1806474 L. Wang et al., Tunable bandgap in hybrid perovskite CH3NH3Pb (Br3 – yXy) single crystals and photodetector applications. 2016. 6 (4) J.M. Ball et al., Optical properties and limiting photocurrent of thin-film perovskite solar cells. 2015. 8 (2): p. 602–609 H. Huang et al., Colloidal lead halide perovskite nanocrystals: synthesis, optical properties and applications. 2016. 8 (11): p. e328–e328 H. Chen et al., Structure, electronic and optical properties of CsPbX3 halide perovskite: a first-principles study. 2021. 862 : p. 158442 M.A. Green et al., Optical properties of photovoltaic organic–inorganic lead halide perovskites. 2015. 6 (23): p. 4774–4785 M. Husain et al., Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first-principle outcomes. 2022. 46 (3): p. 2446–2453 N. Bibi et al., First-principles investigation of structural, electronic, optical, and mechanical properties of Na-based fluoro-perovskites NaXF3:(X = Ni, Co, Be, Ba). 2022. 269: p. 169897 M. Husain et al., DFT-based computational investigations of structural, mechanical, optoelectronics, and thermoelectric properties of InXF3 (X = Be and Sr) ternary fluoroperovskites compounds. 2023. 98 (7): p. 075905 M. Arif et al., Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (X F and Cl). 2022. 46 (3): p. 2467–2476 M. Husain et al., The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach. 2023. 55 (10): p. 920 G.K. Madsen et al., Efficient linearization augmented plane-wave method. 64 (19), 195134 (2001) J.P. Perdew, K. Burke, .r.l. Ernzerhof. Generalized gradient approximation made simple. 77 (18), 3865 (1996) X. Gui et al., Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent? Chem. Mater. 30 (17), 6005–6013 (2018) R.C. Buchanan et al., High piezoelectric actuation response in graded Nd 2 O 3 and ZrO 2 doped BaTiO 3 structures. J. Electroceram. 26 , 116–121 (2011) A. Dutta, N.J.A.E.L. Pradhan, Phase-stable red-emitting CsPbI3 nanocrystals: successes and challenges. 2019. 4 (3): p. 709–719 M.I. Hussain et al., Investigations of structural, electronic and optical properties of TM-GaO3 (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study. Mater. Res. Express. 7 (1), 015906 (2020) N. Korozlu et al., The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure. J. Alloys Compd. 546 , 157–164 (2013) C.J. Bartel et al., New tolerance factor to predict the stability of perovskite oxides and halides. Sci. Adv. 5 (2), eaav0693 (2019) M.L. Ali, M.Z. Rahaman, Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M = P and As) semiconductors: A DFT-based first principles study. Int. J. Mod. Phys. B 32 (10), 1850121 (2018) A. Bouhemadou, F. Djabi, R. Khenata, First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO3. Phys. Lett. A 372 (24), 4527–4531 (2008) Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted 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-4630004","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":322762856,"identity":"3e869c8f-bf06-42e2-a946-4b0c8518b7b7","order_by":0,"name":"Muhammad Usman Ghani","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABDElEQVRIiWNgGAWjYPCCAwwMzMwHH0gYSMiBuQ+I08KWbGBRYGEM5iYQpYWBx0yi4kNFYgOIj0+LwfnTiZ8Lft2RN2cH2nLDQCJ9ftjhh0Bb7OR0G3BouZG7WXpm3zPDnc3MBx/OMJDI3Xg7zQCoJdnY7AAuLbwbpHl7DjNuOMyWbCwB0jI7AaTlQOI2XFrOn938G6jFfsNhHjPpP0CHGc5O/4Bfy4HcbdI8Pw4ngrRIAG1JkJfOwW+L5I3cbda8DYeTQQ4zAGox3CCdU3AgwQC3X/iADrvN8+ew7Ybzh4FR+adOXn52+uYPHyrs5HBpAQPGNhSngkk8ysHgDxJbvoGQ6lEwCkbBKBhpAACTdGqs5J2NZgAAAABJRU5ErkJggg==","orcid":"","institution":"Khwaja Fareed University of Engineering and Information Technology","correspondingAuthor":true,"prefix":"","firstName":"Muhammad","middleName":"Usman","lastName":"Ghani","suffix":""},{"id":322762859,"identity":"88d46944-9806-481e-b16e-a0b75bbc33a1","order_by":1,"name":"Muhammad Sagir","email":"","orcid":"","institution":"Khwaja Fareed University of Engineering and Information Technology","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"","lastName":"Sagir","suffix":""},{"id":322762860,"identity":"60d14320-34ac-4e64-9e8a-bbc5b359a337","order_by":2,"name":"Muhammad Bilal Tahir","email":"","orcid":"","institution":"Khwaja Fareed University of Engineering and Information Technology","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"Bilal","lastName":"Tahir","suffix":""},{"id":322762861,"identity":"77276de5-6478-4f84-bf1e-8e66d68ea935","order_by":3,"name":"Shoukat Hussain","email":"","orcid":"","institution":"Khwaja Fareed University of Engineering and Information Technology","correspondingAuthor":false,"prefix":"","firstName":"Shoukat","middleName":"","lastName":"Hussain","suffix":""},{"id":322762862,"identity":"c502b344-1b1a-4901-902e-5eb064d27c08","order_by":4,"name":"sami Ullah","email":"","orcid":"","institution":"King Khalid University","correspondingAuthor":false,"prefix":"","firstName":"sami","middleName":"","lastName":"Ullah","suffix":""}],"badges":[],"createdAt":"2024-06-24 12:00:27","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4630004/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4630004/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":60553569,"identity":"6800e5d3-3af4-4765-b47e-52f12e73628f","added_by":"auto","created_at":"2024-07-18 05:53:58","extension":"jpg","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":98677,"visible":true,"origin":"","legend":"\u003cp\u003eUnit Cell of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"1.jpg","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/335c42aed61360749a2461e9.jpg"},{"id":60552475,"identity":"02f503b2-618d-46c0-b7ff-f7c09798e59f","added_by":"auto","created_at":"2024-07-18 05:37:58","extension":"jpg","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":95904,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(\u003c/strong\u003ea) Band structure of NaBiF\u003csub\u003e3 \u003c/sub\u003eand LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"2.jpg","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/fbbcf9873ce2b66920206033.jpg"},{"id":60552991,"identity":"4e1bb860-dcb8-4da5-8ae8-0c63b432fc9b","added_by":"auto","created_at":"2024-07-18 05:45:58","extension":"jpg","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":42004,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(\u003c/strong\u003ea) TDOS of NaBiF\u003csub\u003e3 \u003c/sub\u003eand LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"3.jpg","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/a7e144c5f2a7d6999c0cc1d3.jpg"},{"id":60552993,"identity":"33c5c9dc-94d7-40ef-ac4e-a15c13dec2cd","added_by":"auto","created_at":"2024-07-18 05:45:58","extension":"jpg","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":61783,"visible":true,"origin":"","legend":"\u003cp\u003ePDOS\u003cstrong\u003e \u003c/strong\u003eof NaBiF\u003csub\u003e3 \u003c/sub\u003eand LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"4.jpg","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/22f22aac161c2a6e527c0426.jpg"},{"id":60552478,"identity":"710dfebb-985f-4034-8c2c-cd164d70c5f6","added_by":"auto","created_at":"2024-07-18 05:37:58","extension":"jpg","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":76990,"visible":true,"origin":"","legend":"\u003cp\u003eOptical Properties Reflectivity\u003cem\u003e R\u003c/em\u003e(ω), absorption coefficient\u003cem\u003e I\u003c/em\u003e(ω), refractive index \u003cem\u003en\u003c/em\u003e(ω), dielectric function ԑ(ω), conductivity, and \u003cem\u003eL\u003c/em\u003e(ω)energy function\u003c/p\u003e","description":"","filename":"5.jpg","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/7f732fc11504aee4bbbb0f0d.jpg"},{"id":62588536,"identity":"bb638b5f-5aa7-4716-a0a8-17e35f43b7c6","added_by":"auto","created_at":"2024-08-16 07:34:27","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":915326,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4630004/v1/150db968-6405-4a25-bb29-32b406bb933c.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"An extensive first-principles study of structural, electronic, optical, and mechanical properties of XBiF3 (where X = Na, Li) for optoelectronic applications ","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eThe Gustav Rose found the perovskite material for the first time in 1839. Perovskite materials whose structure is similar to the calcium titanate oxide. ABX\u003csub\u003e3\u003c/sub\u003e is common prescription of perovskite. While X is usually consider of as an anion where AB is cation [\u003cspan additionalcitationids=\"CR2\" citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e]. Researchers have become very interested in cubic perovskites [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e] over the last few years because they have unique optoelectronic properties [\u003cspan additionalcitationids=\"CR6 CR7\" citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. Because they can modify to have a direct band gap, these materials are better than others at absorbing light, which makes them useful in many situations. The rate of recombination is very low in these materials, and charge carriers can move around very easily. On top of that, these materials have a high dielectric constant and a low reflectivity. Because of these interesting properties, these kinds of materials are better for many optoelectronic uses. The higher rate of power conversion efficiency of these cubic perovskites has also made them a great choice for photovoltaic devices [\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e, \u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e]. There is, however, lead in these materials, which has been shown to be harmful. With their cubic phase, perovskite materials can be used in a number of interesting ways in engineering and industry. It was reported that fluoroperovskites are used in many different technologies, mainly in the lens and semiconductor industries [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e, \u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e] and to design lenses that work well. Because fluoroperovskites don't have any birefringence, these compounds are thought to be the best ones for making lenses. Because of their different physical properties, they are used in light emitting and storage applications [\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e]. CsHgX\u003csub\u003e3\u003c/sub\u003e X= (F, Cl) was examined in terms of physical properties [\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e]. Fluorides interesting candidates because they have a unique structure and a lot of different properties. Recently, cubic fluoroperovskites have gotten a lot of interesting properties and can be used in a huge range of technological ways [\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e]. In the field of substance science, high throughout calculations are very important right now because they can predict new materials. Predicted some new perovskites that have never been seen before in theory or in practice. This study made us want to learn more about the predicted new materials.\u003c/p\u003e \u003cp\u003eTo the best of our knowledge, neither theory nor experiment has been used to look into the cubic fluoroperovskites NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e. So, we chose these new fluoroperovskites with the space group pm3m to study their structure, electronics, and optical features. Because of this, first-principles calculations need to be done to look into the physical properties of the new perovskite materials XBiF\u003csub\u003e3\u003c/sub\u003e (X\u0026thinsp;=\u0026thinsp;Na and Li). This article is divided into four parts. The first part is an introduction and explains why the study was done. In Section \u003cspan refid=\"Sec2\" class=\"InternalRef\"\u003e2\u003c/span\u003e, a briefly explanation of the method used to study the materials is given. In Unit 3, the research results are shown. In Unit 4, the conclusion of the study is given.\u003c/p\u003e"},{"header":"2. Computational Methodology","content":"\u003cp\u003eConcern physical properties were calculated by using the CASTEP (Cambridge Serial Total Energy Package) that is based on DFT (density functional theory), was used to find the characteristics of material successfully. The position of each element were assigned as for Na, Li (0.0, 0.0, 0.0), Bi (0.5, 0.5, 0.5), and F (0.5, 0.5, 0.0). To accomplish a set of Khon-Shan equations a plane-wave pseudopotential method was employed by selecting the space group Pm3 m (221) [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e, \u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e]. For reliable and quick simulation results of orbital shape were not considered throughout the Brillion zone. Presence of core ions is the result of collision of nuclei with the electronic configuration. Owing to collision of valance electron and ionic core, electron pair were used to convergence. For geometry optimization the residual load were applied on every atoms which is 0.1eV [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e]. To compute our calculation, we construct a 2\u0026times;2\u0026times;2 supercell of each element [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e]. Furthermore, geometry optimization is calculated by employing the cut off energy 350 eV for NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e compounds. During geometry structure optimization, there are stress forces operating on unit cell atoms that amount to 0.03 eV/e. The k-integrations were finished on the Monkhorst pack-grids. The amplitude maximum was set to four steps for each strain in order to determine the elastic parameters. The extreme pressure was put at 0.4 GPa. A shift of 0.011 \u0026Aring; was chosen. After geometry optimization all properties calculated was done on the basis of optimized structure.\u003c/p\u003e"},{"header":"3. Results and discussions","content":"\u003cdiv id=\"Sec4\" class=\"Section2\"\u003e \u003ch2\u003e3.1 Structural examination\u003c/h2\u003e \u003cp\u003eInitially, structure is built by putting the atomic positions. After building the structure optimizes and obtained the lattice parameter. The atomic configurations for the elements being examined are as follows: The electron configurations of the given elements are as follows: Sodium (Na): 1s\u003csup\u003e2\u003c/sup\u003e 2s\u003csup\u003e2\u003c/sup\u003e 2p\u003csup\u003e6\u003c/sup\u003e 3s\u003csup\u003e1\u003c/sup\u003e, Lithium (Li): 1s\u0026sup2;2s\u0026sup1;, Bismuth (Bi): 1s\u003csup\u003e2\u003c/sup\u003e 2s\u003csup\u003e2\u003c/sup\u003e 2p\u003csup\u003e6\u003c/sup\u003e 3s\u003csup\u003e2\u003c/sup\u003e 3p\u003csup\u003e6\u003c/sup\u003e 3d\u003csup\u003e10\u003c/sup\u003e 4s\u003csup\u003e2\u003c/sup\u003e 4p\u003csup\u003e6\u003c/sup\u003e 4d\u003csup\u003e10\u003c/sup\u003e 4f\u003csup\u003e14\u003c/sup\u003e 5s\u003csup\u003e2\u003c/sup\u003e 5p\u003csup\u003e6\u003c/sup\u003e 5d\u003csup\u003e10\u003c/sup\u003e 6s\u003csup\u003e2\u003c/sup\u003e 6p\u003csup\u003e3\u003c/sup\u003e, and Florine (F): 1s\u003csup\u003e2\u003c/sup\u003e 2s\u003csup\u003e2\u003c/sup\u003e 2p\u003csup\u003e5\u003c/sup\u003e. The lattice parameter was found to be NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e 3.78\u0026Aring; and 4.11\u0026Aring; respectively. Concern physical characteristics were examined in terms of Murnaghan state equation which maintains the whole energy of concern materials. Overall results verified the volume of compounds are 54.01 (\u0026Aring;)\u003csup\u003e3\u003c/sup\u003e and 69.42 (\u0026Aring;)\u003csup\u003e3\u003c/sup\u003e NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e respectively. Unit cell of concern compounds are mentioned in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e. This study focuses on the optimization of the of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e compounds. The energy computed at the equilibrium volume of the cell is denoted as eV, which is dependent on the volume. It is worth noting that the previous research lacks theoretical or experimental evidence for the comparative analysis of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e compounds. Consequently, subsequent measurements corroborate the findings obtained from our initial measurements. The energies of formation were observed which are NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e are \u0026minus;\u0026thinsp;1.62 eV and \u0026minus;\u0026thinsp;1.57 eV, respectively. Moreover, the Goldschmidt tolerance factor, denoted as t, is employed in the context of the perovskite stability structure, and its definition is as follows:\u003cdiv id=\"Equ1\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ1\" name=\"EquationSource\"\u003e\n$$t=\\frac{{R}_{A}+{R}_{b}}{ \\sqrt{2 } \\left({R}_{B}+{R}_{b}\\right)}$$\u003c/div\u003e\u003cdiv class=\"EquationNumber\"\u003e1\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec5\" class=\"Section2\"\u003e \u003ch2\u003e\u003cb\u003e3.2 Band Structure and DOS (density of States)\u003c/b\u003e\u003c/h2\u003e \u003cp\u003eThe electronic profile is regarded as a distinguishing characteristic of materials. Additionally, these band structures illustrate the regions within the band gaps where electrons are localized or not. The valence band (VB) and the conduction band (CB) represent distinct energy bands within a material. The valence band (VB) is situated below the Fermi energy (E\u003csub\u003eF\u003c/sub\u003e), whereas the conduction band (CB) is located above this energy level. Given that all observations are conducted at absolute zero temperature (0 K). If the valence band maximum (VBM) coincides precisely with the conduction band minimum (CBM), the bandgap will exhibit a direct band gap while do not lie at the same point called indirect band gap. The valence band maximum (VBM) and conduction band minimum (CBM) of NaBiF\u003csub\u003e3\u003c/sub\u003e exhibit perfect alignment, indicating a direct band gap in the ternary complex. On the other hand LiBiF\u003csub\u003e3\u003c/sub\u003e shows indirect band gap. At absolute zero temperature (0 K), the material under consideration exhibit semiconductor properties. The band gap of LiBiF\u003csub\u003e3\u003c/sub\u003e was calculated to be 1.71 eV and NaBiF\u003csub\u003e3\u003c/sub\u003e possesses a bandgap of 2.14eV. Figures\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e(a) and (b) illustrate the electrical band structure of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e respectively. For further investigation the total density was considering the band structure mentioned in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003e .The highest peak is observed at a value of -19.805eV for LiBiCl\u003csub\u003e3\u003c/sub\u003e, while the secondary peak occurs at -9.85eV for NaBiCl\u003csub\u003e3\u003c/sub\u003e. Figures\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e (a) and (b) depicts illustrating the partial density of states (PDOS). The value of PDOS of NaBiCl\u003csub\u003e3\u003c/sub\u003e and LiBiCl\u003csub\u003e3\u003c/sub\u003e are found at d-state which means that the major contribution of electron is found in d-states tjat is present in valance band.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \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\u003eElectronic band gap and lattice parameter\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"5\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eLattice parameter (Bohr) NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eCalculated (GGA) 5\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e eV (presented work)\u003c/p\u003e \u003cp\u003eNaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e Volume\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eOther calculations [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eThe band gap (presented work)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003eOther studies [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003ea\u0026thinsp;=\u0026thinsp;3.78, b\u0026thinsp;=\u0026thinsp;3.78, c\u0026thinsp;=\u0026thinsp;3.78\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e54.01 (\u0026Aring;)\u003csup\u003e3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003ea\u0026thinsp;=\u0026thinsp;4.78 \u0026Aring;, b\u0026thinsp;=\u0026thinsp;4.78\u0026Aring;, c\u0026thinsp;=\u0026thinsp;4.78 \u0026Aring;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.14 eV\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.65 eV\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003ea\u0026thinsp;=\u0026thinsp;4.11, b\u0026thinsp;=\u0026thinsp;4.11 c\u0026thinsp;=\u0026thinsp;4.11\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e69.42 (\u0026Aring;) \u003csup\u003e3\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003ea\u0026thinsp;=\u0026thinsp;4.82 \u0026Aring;, b\u0026thinsp;=\u0026thinsp;4.82\u0026Aring;, c\u0026thinsp;=\u0026thinsp;4.82 \u0026Aring;\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e1.71 eV\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e3.12 eV\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cdiv id=\"Sec6\" class=\"Section3\"\u003e \u003ch2\u003e3.2.1. Population Investigation\u003c/h2\u003e \u003cp\u003eBefore going to check the mechanical properties it is very important part to investigate the nature of the material like covalent or ionic bond. At this phenomenon the Mulliken population was used to calculate the bond nature of the materials. If value is nearly to zero of Mulliken population (MP) then bond nature of the material is to be considered ionic nature. If value is more positive then it also considers more ionic nature of the compounds. MP verifies that where the material is bonding and anti-bonding nature. If values is positive and negative it considered to be bonding and anti-bonding of the material respectively [\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e]. The value obtained from our calculation is 1.44 and 1.09 for NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e respectively. In calculation we noticed that NaBiF\u003csub\u003e3\u003c/sub\u003e have more positive value which guaranties that it is more covalent bond as compare to the LiBiF\u003csub\u003e3\u003c/sub\u003e.\u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec7\" class=\"Section2\"\u003e \u003ch2\u003e3.3. Mechanical properties\u003c/h2\u003e \u003cp\u003eThe arrangement of crystals is influenced by its elastic parameter values, which provide vital data on the mechanical features of the crystal nature. Here, the somatic features of materials, like that stiffness, and solidity are examined using the three elastic constant values, such as C\u003csub\u003e44\u003c/sub\u003e, C\u003csub\u003e12\u003c/sub\u003e, and C\u003csub\u003e11\u003c/sub\u003e. Table.2 shows the elastic parameters Cij. The value of Bulk modulus are determined by the relation of constant values of elastic parameters B= (C\u003csub\u003e11\u003c/sub\u003e\u0026thinsp;+\u0026thinsp;2C\u003csub\u003e12\u003c/sub\u003e)/3. All concern parameter satisfied that concern compounds are mechanical stable. Elastic constant values are mentioned in Table\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e. Table\u0026nbsp;\u003cspan refid=\"Tab3\" class=\"InternalRef\"\u003e3\u003c/span\u003e displays the Pugh's index ratio (B/G), Poisson's ratio (v), and Young's modulus (E). Utilizing the B/G ratio, one may ascertain the brittleness and ductility of compounds [\u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e22\u003c/span\u003e]. The standardized value to check the brittle properties of the materials is 1.75 which means that if value is higher than ductile otherwise it considered to be brittle properties [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e]. In calculation it is reported that NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e meet Pugh's requirement for ductility nature. Additionally, Poisson's ratio (σ) verified that material is ductile when 0.26 values are greater of concern compounds if less it consider brittle. In our reports it was observed that NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e are ductile. Table\u0026nbsp;\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e demonstrates the summary of mechanical properties. Anisotropic factor A, are further evaluated by applying elastic constant. If values of anisotropic values are one then material is isotropic if deviate then the material is anisotropic properties. In calculation results it was reported that compounds shows the anisotropic properties [\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e].\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab2\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eThe calculated elastic constants (Cij) of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e perovskites\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\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 \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCompounds\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eC\u003csub\u003e11\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eC\u003csub\u003e12\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eC\u003csub\u003e44\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eNaBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e23.001\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e11.64\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e17.57\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eLiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e6.866\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e4.592\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.740\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\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab3\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eCalculated mechanical properties of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"9\"\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 \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCompounds\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eB\u003csub\u003eR\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eB\u003csub\u003eV\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eB (GPa)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003eG (GPa)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c6\"\u003e \u003cp\u003eY\u003c/p\u003e \u003cp\u003e(GPa)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c7\"\u003e \u003cp\u003eσ\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c8\"\u003e \u003cp\u003eA\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c9\"\u003e \u003cp\u003ePugh ratio\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eNaBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e26.88\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e26.88\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e26.88\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e12.79\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e \u003cp\u003e4.55\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e \u003cp\u003e0.31\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e \u003cp\u003e0.49\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e \u003cp\u003e1.88\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eLiBiF\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e5.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e5.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e5.72\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e4.43\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e \u003cp\u003e6.18\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e \u003cp\u003e0.29\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e \u003cp\u003e0.46\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e \u003cp\u003e1.94\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003cdiv id=\"Equ2\" class=\"Equation\"\u003e \u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equ2\" name=\"EquationSource\"\u003e\n$$\\left\\{\\begin{array}{c}{C}_{11}-{C}_{12}\u0026gt; 0 \\\\ {C}_{11} \u0026gt; 0, {C}_{44}\u0026gt; 0\\\\ {C}_{11} + 2{C}_{12}\u0026gt; 0 \\end{array}\\right.$$\u003c/div\u003e \u003cdiv class=\"EquationNumber\"\u003e2\u003c/div\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003eB\u0026thinsp;=\u0026thinsp;B\u003csub\u003eH\u003c/sub\u003e = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{1}{2}\\)\u003c/span\u003e\u003c/span\u003e (B\u003csub\u003eV\u003c/sub\u003e+B\u003csub\u003eR\u003c/sub\u003e) ;G = G\u003csub\u003eH\u003c/sub\u003e = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{1}{2}\\)\u003c/span\u003e\u003c/span\u003e (G\u003csub\u003eV\u003c/sub\u003e+G\u003csub\u003eR\u003c/sub\u003e) (3)\u003c/p\u003e \u003cp\u003eValues are evaluated by the following relationship.=\u003c/p\u003e \u003cp\u003eB\u003csub\u003eV\u003c/sub\u003e = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{{C}_{11} +{C}_{12}}{3}\\)\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eG\u003csub\u003eV\u003c/sub\u003e = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{{C}_{11}-{C}_{12}+3{C}_{44}}{5}\\)\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e \u003cp\u003eG\u003csub\u003eR\u003c/sub\u003e = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{{(C}_{11}- {C}_{12 }){C}_{44}}{{4C}_{44}+3({C}_{11}-{C}_{12})}\\)\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eY = \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{9BG}{3B+G}\\)\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e \u003cp\u003eν =\u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\frac{3B-2G}{2(3B+G)}\\)\u003c/span\u003e\u003c/span\u003e (5)\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec8\" class=\"Section2\"\u003e \u003ch2\u003e3.4 Optical properties\u003c/h2\u003e \u003cp\u003eElectromagnetic waves are being important rule in photoelectric properties. In optical properties we examine the conductivity, dielectric function ԑ(ω), Reflectivity \u003cem\u003eR\u003c/em\u003e(ω), refractive index \u003cem\u003en\u003c/em\u003e(ω), absorption coefficient \u003cem\u003eI\u003c/em\u003e(ω), and \u003cem\u003eL\u003c/em\u003e(ω)energy function of our concern compounds. Wave-matter interactions, are responsible for all of these properties. To investigate optical qualities, one uses the dielectric functions ε(ω), which expressed as follows:\u003c/p\u003e \u003cp\u003eԑ(ω) = ԑ\u003csub\u003e1\u003c/sub\u003e(ω)\u0026thinsp;+\u0026thinsp;iε\u003csub\u003e2\u003c/sub\u003e(ω) (6)\u003c/p\u003e \u003cp\u003e \u003cem\u003en\u003c/em\u003e(ω) = [ԑ\u003csub\u003e1\u003c/sub\u003e(ω)/2 + {ԑ\u003csub\u003e1\u003c/sub\u003e\u003csup\u003e2\u003c/sup\u003e(ω) + ԑ\u003csub\u003e1\u003c/sub\u003e\u003csup\u003e2\u003c/sup\u003e(ω)}/2]\u003csup\u003e1/2\u003c/sup\u003e (7)\u003c/p\u003e \u003cp\u003e \u003cem\u003eL\u003c/em\u003e(ω) = -Im (ԑ(ω)\u003csup\u003e\u0026minus;1\u003c/sup\u003e) = ԑ\u003csub\u003e2\u003c/sub\u003e(ω)/ ԑ\u003csub\u003e1\u003c/sub\u003e(ω) 2 + ԑ\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e2\u003c/sup\u003e (8)\u003c/p\u003e \u003cp\u003e \u003cem\u003eI\u003c/em\u003e(ω)\u0026thinsp;=\u0026thinsp;2\u003csup\u003e1/2\u003c/sup\u003eω [{ԑ\u003csub\u003e1\u003c/sub\u003e\u003csup\u003e2\u003c/sup\u003e(ω)+ ԑ\u003csub\u003e1\u003c/sub\u003e\u003csup\u003e2\u003c/sup\u003e(ω)\u003csup\u003e1/2\u003c/sup\u003e - ԑ\u003csub\u003e1\u003c/sub\u003e (ω)}]\u003csup\u003e1/2\u003c/sup\u003e (9)\u003c/p\u003e \u003cp\u003e \u003cem\u003eR\u003c/em\u003e(ω) = (n\u0026thinsp;+\u0026thinsp;ik \u0026ndash; 1)/ (n\u0026thinsp;+\u0026thinsp;ik\u0026thinsp;+\u0026thinsp;1) (10)\u003c/p\u003e \u003cp\u003eThe real and imaginary components of the dielectric equation are denoted as ε\u003csub\u003e1\u003c/sub\u003e(ω) and ε\u003csub\u003e2\u003c/sub\u003e(ω), respectively. Eq.\u0026nbsp;(6) elegantly of the real and imaginary components. The real component of the quantity represents the manifestation of material polarization, while the imaginary part signifies the dissipation of energy, commonly referred to as the loss function.\u003c/p\u003e \u003cp\u003eThe dielectric function ε(ω) was investigated in order to ascertain the response of the compounds to incident radiation. Whether imaginary or real, exhibits variations in its components as a consequence of the energy possessed by the incident photon. Upon careful observation, it has been determined that exhibiting slight fluctuations in response to variations in the frequency of electromagnetic waves. The reflectivity of NaBiF\u003csub\u003e3\u003c/sub\u003e exhibits a maximum peak at 5.71 eV, where LiBiF\u003csub\u003e3\u003c/sub\u003e demonstrates a maximum peak at 17.81 electron volts. At zero electron volts, the reflectance of NaBiF\u003csub\u003e3\u003c/sub\u003e is observed to be 0.1237, whereas LiBiF\u003csub\u003e3\u003c/sub\u003e exhibits a reflectance of 0.09223. The reflectivity exhibits a gradual increase, progressing from 0eV to 0.09223, subsequently reaching 0.958 and for LiBiF\u003csub\u003e3\u003c/sub\u003e as illustrated in Fig.\u0026nbsp;6(a). The NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e composites are employed for the determination of the absorption coefficient I(ω) and dielectric function. In the compounds NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e, the primary absorption occurs at energy levels of 6.91 electron volts (eV) and 4.58 eV, respectively. The maximum absorption peaks for NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e are observed at energy levels of 19.72 eV and 16.52 eV, respectively. The process of absorption commences at an energy level of 2.809 electron volts (eV) for the compound NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e, which is 1.9 electron volt which is mentioned in Fig.\u0026nbsp;6 (b) [\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e]. Another fundamental characteristic is the refractive index, a quantity that quantifies the phenomenon of light ray deflection as it transitions from one denser to another denser medium. The incident light ray shall undergo refraction upon encountering these composites, specifically at the point of maximum refractive index (n). For NaBiF\u003csub\u003e3\u003c/sub\u003e, the refractive index is measured to be 2.11, corresponding to a peak energy of 5.19 eV and for LiBiF\u003csub\u003e3\u003c/sub\u003e which is 3.1 at 2.12 eV. It was observed that the phenomenon of light ray bending exhibits a gradual increase when reaching the value of LiBiF\u003csub\u003e3\u003c/sub\u003e, from 2.5 to 3.1. On the other hand, NaiBiF\u003csub\u003e3\u003c/sub\u003e demonstrates a refractive index of is slightly increases from 1.75 to 2.12. With an initial imaginary component k of NaBiF\u003csub\u003e3\u003c/sub\u003e k at 1.4eV and for LiBiF\u003csub\u003e3\u003c/sub\u003e which highest value at 1.92eV which is mention in Fig.\u0026nbsp;6 (c). Additionally, in the optical properties, one must consider the dielectric function, which is a fundamental factor. This function quantifies the relationship between the permittivity of a substance and the permittivity of free space. Properties of dielectric shall also elucidate the phenomenon of light polarization induced by charges, which the material is capable of accommodating. The real module of the dielectric parameters pertaining to NiBiF\u003csub\u003e3\u003c/sub\u003e manifests at an energy of 4.079 eV, while for LiBiF\u003csub\u003e3\u003c/sub\u003e, it occurs at 2.952 electron volts. Imaginary parameter which is dominant peak is observed for NaBiF\u003csub\u003e3\u003c/sub\u003e which is energy level of 5.92 eV, while the maximum peak with LiBiF\u003csub\u003e3\u003c/sub\u003e occurs at 9.44 electron volts. In the case of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e, it is observed that the imaginary factor initiates at 0eV levels value is 2.753 and 6.682, respectively. Furthermore, it is noteworthy that this imaginary component exhibits a gradual increment as the energy increases at maximum 5.92 for NaBiF\u003csub\u003e3\u003c/sub\u003e and for LiBiF\u003csub\u003e3\u003c/sub\u003e which is 9.44 eV. The conductivity, which characterizes the material's ability to conduct electric charges, as depicted in Fig.\u0026nbsp;6 (e). The dominant component of the conductivity peak observed in NaBiF\u003csub\u003e3\u003c/sub\u003e commences at an energy level of 10.19 electron volts (eV) and exhibits trend as the energy decreases up to 24.267 eV. Conversely, in the case of LiBiF\u003csub\u003e3\u003c/sub\u003e, the conductivity maximum peak occurs at an energy level of 8.48 eV and after this it was noted the peak trend slightly decrease with the energy electron volt up to 15.535 eV. The loss function values for NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e at 0 electron volts (eV) are zero. At this energy level, no dissipation of energy and the substance absorbs zero energy. The rises of energy, the loss of energy in the matter gradually increases. The highest energy loss occurs at 21.016 eV and 21.150 eV and for LiBiF\u003csub\u003e3\u003c/sub\u003e which is 16.01eV. Beyond these energy levels, further increases in energy result in a decrease in energy loss within the matter. The aforementioned perovskite compounds are practical in electronic devices domains based on their optical characteristics.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e"},{"header":"4. Conclusion","content":"\u003cp\u003eIn Summary, we reported that materials composed of bismuth-based fluoro-perovskites are dynamical stable and in cubic phase. All concern properties such as structural, electronic, optical, mechanical were calculated by employing GGA an PBE approximation correlation function. In electronic properties NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e have suitable band gap that shows the semiconductor properties. NaBiF\u003csub\u003e3\u003c/sub\u003e have direct band gap and LiBiF\u003csub\u003e3\u003c/sub\u003e shows the indirect band gap properties. In mechanical properties NaBiF\u003csub\u003e3\u003c/sub\u003eand LiBiF\u003csub\u003e3\u003c/sub\u003e shows the ductile properties. Optical parameters such as dielectric function, optical conductivity, absorption coefficients, and reflectivity were computed, indicating concern materials potential use in optoelectronic devices. As a result, it has been claimed that the perovskites under study are excellent alternatives for a variety of energy conversion applications, including thermoelectric devices and solar energy harvesting.\u003c/p\u003e"},{"header":"Declarations","content":"\u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eContribution of all authors is as under;Methodology; Muhammad Sagir and Muhammad Usman Ghani.Conceptualization; Muhammad Bilal Tahir and Muhammad Usman Ghani.Validation; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Resources; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Investigation; Muhammad Sagir and Muhammad Usman Ghani.Data curation; Shoukat Hussain. Sami UllahFormal analysis; Muhammad Usman Ghani. Muhammad Bilal TahirWriting-original draft preparation; Muhammad Bilal Tahir, Muhammad Usman Ghani M. Sagir Writing-review and editing; Muhammad Sagir and Muhammad Usman Ghani All authors have read and agreed to the published version of the manuscript.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eL.G. Tejuca, J.L.G. Fierro, J.M. Tasc\u0026oacute;n, \u003cem\u003eStructure and reactivity of perovskite-type oxides, in Advances in catalysis\u003c/em\u003e (Elsevier, 1989), pp. 237\u0026ndash;328\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eN. Labhasetwar et al., \u003cem\u003ePerovskite-type catalytic materials for environmental applications.\u003c/em\u003e 2015\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eC. Sun, J.A. Alonso, M. J.J.A.E, Bian, Recent. Adv. perovskite-type oxides energy Convers. storage Appl. \u003cb\u003e11\u003c/b\u003e(2), 2000459 (2021)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eB. Shi et al., \u003cem\u003eSemitransparent perovskite solar cells: from materials and devices to applications.\u003c/em\u003e 2020. 32(3): p. 1806474\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eL. Wang et al., Tunable bandgap in hybrid perovskite CH3NH3Pb (Br3\u0026thinsp;\u0026ndash;\u0026thinsp;yXy) single crystals and photodetector applications. 2016. \u003cb\u003e6\u003c/b\u003e(4)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eJ.M. Ball et al., Optical properties and limiting photocurrent of thin-film perovskite solar cells. 2015. \u003cb\u003e8\u003c/b\u003e(2): p. 602\u0026ndash;609\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eH. Huang et al., Colloidal lead halide perovskite nanocrystals: synthesis, optical properties and applications. 2016. \u003cb\u003e8\u003c/b\u003e(11): p. e328\u0026ndash;e328\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eH. Chen et al., Structure, electronic and optical properties of CsPbX3 halide perovskite: a first-principles study. 2021. \u003cb\u003e862\u003c/b\u003e: p. 158442\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM.A. Green et al., Optical properties of photovoltaic organic\u0026ndash;inorganic lead halide perovskites. 2015. \u003cb\u003e6\u003c/b\u003e(23): p. 4774\u0026ndash;4785\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM. Husain et al., Structural, electronic, elastic, and magnetic properties of NaQF3 (Q\u0026thinsp;=\u0026thinsp;ag, Pb, Rh, and Ru) flouroperovskites: A first-principle outcomes. 2022. \u003cb\u003e46\u003c/b\u003e(3): p. 2446\u0026ndash;2453\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eN. Bibi et al., \u003cem\u003eFirst-principles investigation of structural, electronic, optical, and mechanical properties of Na-based fluoro-perovskites NaXF3:(X\u0026thinsp;=\u0026thinsp;Ni, Co, Be, Ba).\u003c/em\u003e 2022. 269: p. 169897\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM. Husain et al., DFT-based computational investigations of structural, mechanical, optoelectronics, and thermoelectric properties of InXF3 (X\u0026thinsp;=\u0026thinsp;Be and Sr) ternary fluoroperovskites compounds. 2023. \u003cb\u003e98\u003c/b\u003e(7): p. 075905\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM. Arif et al., Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (X F and Cl). 2022. \u003cb\u003e46\u003c/b\u003e(3): p. 2467\u0026ndash;2476\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM. Husain et al., The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X\u0026thinsp;=\u0026thinsp;F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach. 2023. \u003cb\u003e55\u003c/b\u003e(10): p. 920\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eG.K. Madsen et al., Efficient linearization augmented plane-wave method. \u003cb\u003e64\u003c/b\u003e(19), 195134 (2001)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eJ.P. Perdew, K. Burke, .r.l. Ernzerhof. Generalized gradient approximation made simple. \u003cb\u003e77\u003c/b\u003e(18), 3865 (1996)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eX. Gui et al., Superconducting SrSnP with Strong Sn\u0026ndash;P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent? Chem. Mater. \u003cb\u003e30\u003c/b\u003e(17), 6005\u0026ndash;6013 (2018)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eR.C. Buchanan et al., High piezoelectric actuation response in graded Nd 2 O 3 and ZrO 2 doped BaTiO 3 structures. J. Electroceram. \u003cb\u003e26\u003c/b\u003e, 116\u0026ndash;121 (2011)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eA. Dutta, N.J.A.E.L. Pradhan, Phase-stable red-emitting CsPbI3 nanocrystals: successes and challenges. 2019. \u003cb\u003e4\u003c/b\u003e(3): p. 709\u0026ndash;719\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM.I. Hussain et al., Investigations of structural, electronic and optical properties of TM-GaO3 (TM\u0026thinsp;=\u0026thinsp;Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study. Mater. Res. Express. \u003cb\u003e7\u003c/b\u003e(1), 015906 (2020)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eN. Korozlu et al., The elastic and mechanical properties of MB12 (M\u0026thinsp;=\u0026thinsp;Zr, Hf, Y, Lu) as a function of pressure. J. Alloys Compd. \u003cb\u003e546\u003c/b\u003e, 157\u0026ndash;164 (2013)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eC.J. Bartel et al., New tolerance factor to predict the stability of perovskite oxides and halides. Sci. Adv. \u003cb\u003e5\u003c/b\u003e(2), eaav0693 (2019)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eM.L. Ali, M.Z. Rahaman, Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M\u0026thinsp;=\u0026thinsp;P and As) semiconductors: A DFT-based first principles study. Int. J. Mod. Phys. B \u003cb\u003e32\u003c/b\u003e(10), 1850121 (2018)\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eA. Bouhemadou, F. Djabi, R. Khenata, First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO3. Phys. Lett. A \u003cb\u003e372\u003c/b\u003e(24), 4527\u0026ndash;4531 (2008)\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Perovskite material, density functional theory, electronic properties, optical properties","lastPublishedDoi":"10.21203/rs.3.rs-4630004/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4630004/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWe conducted an investigation on materials composed of bismuth-based fluoro-perovskites XBiF\u003csub\u003e3\u003c/sub\u003e (X = Na, Li), employing a density functional theory (DFT). This study included to examine the structural, electronic, mechanical, and optical properties of novel perovskites XBiF\u003csub\u003e3\u003c/sub\u003e (X = Na, Li) materials. According to Born stability criteria NaBiF\u003csub\u003e3 \u003c/sub\u003eand LiBiF\u003csub\u003e3\u003c/sub\u003e are in cubic phase and stable. The lattice parameters of NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e were found after geometry optimization 3.78 and 4.11 Å, respectively. Concern compound NaBiF\u003csub\u003e3\u003c/sub\u003e and LiBiF\u003csub\u003e3\u003c/sub\u003e having band gap energy 2.14eV and 1.71eV respectively. NaBiF\u003csub\u003e3\u003c/sub\u003e shows direct band gap and LiBiF\u003csub\u003e3\u003c/sub\u003e shows indirect band gap properties. Optical properties are described in the energy range of 0-40eV. NaBiF\u003csub\u003e3\u003c/sub\u003e shows the high absorption as compared to the LiBiF\u003csub\u003e3\u003c/sub\u003e. Concern properties highlights that NaBiF\u003csub\u003e3\u003c/sub\u003e exhibits favorable dielectric properties and potentially for optoelectronic applications. Moreover, their reflectance is notably low over the visible spectrum in both compounds, suggesting a high absorption and potential for efficient solar energy harvesting applications.\u003c/p\u003e","manuscriptTitle":"An extensive first-principles study of structural, electronic, optical, and mechanical properties of XBiF3 (where X = Na, Li) for optoelectronic applications ","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-07-18 05:37:53","doi":"10.21203/rs.3.rs-4630004/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"056dbd4d-9e84-40bc-b6fe-9fc6b770992d","owner":[],"postedDate":"July 18th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2024-08-16T07:26:20+00:00","versionOfRecord":[],"versionCreatedAt":"2024-07-18 05:37:53","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4630004","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4630004","identity":"rs-4630004","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}