Effects of end-group modifications of A2-A1-D-A1-A2 type of four-bladed propeller-like non-fullerene acceptors on optoelectronic properties: a computational analysis

Effects of end-group modifications of A2-A1-D-A1-A2 type of four-bladed propeller-like non-fullerene acceptors on optoelectronic properties: a computational analysis | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 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Data may be preliminary. 9 January 2025 V1 Latest version Share on Effects of end-group modifications of A2-A1-D-A1-A2 type of four-bladed propeller-like non-fullerene acceptors on optoelectronic properties: a computational analysis Authors : Wentao Yang and Shaohui Zheng 0000-0002-2547-3985 [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.173641284.48904748/v1 Published International Journal of Quantum Chemistry Version of record Peer review timeline 277 views 199 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Small-molecule non-fullerene acceptors (SM-NFAs) featuring a three-dimensional and four-bladed propeller-like structure have gained attention due to their unique molecular framework as guest component in ternary organic solar cells (TOSCs). However, there is currently a scarcity of theoretical research into the photovoltaic properties of these SM-NFAs. This gap is especially pronounced when it comes to comprehending how modifications to their end groups (EGs) influence their electronic structures. In this work, SF-BTA1, SF-BTA2, and SF-BTA3 SM-NFA are selected since they have been experimentally synthesized and have different impacts on the performance of TOSCs. Using density functional theory (DFT) and time-dependent DFT (TDDFT), we have computed and analyzed their ground state and excited state properties, including molecular planarity, electrostatic potential maps and their corresponding fluctuations, dipole moments, frontier molecular orbitals, electron-hole distributions, UV-Vis absorption spectra, singlet-triplet energy gap difference (∆E ST ), and exciton binding energy, as well as the open-circuit voltage of OSCs based on these four-bladed propeller-like molecules. The theoretical results align well with experimental data. Furthermore, as a guest acceptor, SF-BTA1 exhibits the smallest electrostatic potential fluctuations and singlet-triplet energy gap (∆E ST ). This implies that these two factors could play crucial roles in evaluating whether a four-bladed propeller-like molecule is suitable to serve as an effective guest acceptor. Our results not only unveil the underlying mechanism about the roles of these NFAs in TOSCs but also provide valuable insights for the further design and optimization of highly efficient TOSCs. Supplementary Material File (dft-four-bladed propeller.docx) Download 1.23 MB Information & Authors Information Version history V1 Version 1 09 January 2025 Peer review timeline Published International Journal of Quantum Chemistry Version of Record 21 Sep 2025 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Collection International Journal of Quantum Chemistry Keywords dft four-bladed propeller-like molecules guest acceptor organic solar cells tddft Authors Affiliations Wentao Yang Southwest University View all articles by this author Shaohui Zheng 0000-0002-2547-3985 [email protected] Southwest University View all articles by this author Metrics & Citations Metrics Article Usage 277 views 199 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Wentao Yang, Shaohui Zheng. Effects of end-group modifications of A2-A1-D-A1-A2 type of four-bladed propeller-like non-fullerene acceptors on optoelectronic properties: a computational analysis. Authorea . 09 January 2025. DOI: https://doi.org/10.22541/au.173641284.48904748/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. 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