Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866910969624526848 |
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| author | Tong, Zhipeng Sun, Xiaoqi Qin, Guiya Bai, Jinpu Zhao, Qi Ren, Aimin Guo, Jingfu |
| author_facet | Tong, Zhipeng Sun, Xiaoqi Qin, Guiya Bai, Jinpu Zhao, Qi Ren, Aimin Guo, Jingfu |
| contents | This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of triphenylamine-ethynylene fused acene derivatives. By integrating Marcus charge transfer theory with kinetic Monte Carlo simulations, we demonstrate that sulfur-doped tricyclic arene backbones (benzodithiophene and anthracene) effectively suppress high-frequency vibrational modes reducing reorganization energy to 146.1 meV. Concurrent optimization of intermolecular $π$-$π$ slippage enhances 2D hole mobility. Notably, asymmetric charge transport pathways in 2,7-disubstituted pyrene(27DTEP) decrease transfer integrals by 34%, while 1,6-substitution (16DTEP)reconstructs HOMO orbital distribution and induces rotational stacking, boosting transfer integrals by 28% and improving mobility isotropy. We further propose a "backbone-functional group synergy" strategy, revealing that concentrated orbital localization on the backbone amplifies transfer integral gains, outweighing the 38% increase in reorganization energy and significantly enhancing mobility. These findings establish a theoretical framework and quantitative model for the rational design of high-mobility organic ultraviolet photodetectors. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_20371 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives Tong, Zhipeng Sun, Xiaoqi Qin, Guiya Bai, Jinpu Zhao, Qi Ren, Aimin Guo, Jingfu Chemical Physics Computational Physics This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of triphenylamine-ethynylene fused acene derivatives. By integrating Marcus charge transfer theory with kinetic Monte Carlo simulations, we demonstrate that sulfur-doped tricyclic arene backbones (benzodithiophene and anthracene) effectively suppress high-frequency vibrational modes reducing reorganization energy to 146.1 meV. Concurrent optimization of intermolecular $π$-$π$ slippage enhances 2D hole mobility. Notably, asymmetric charge transport pathways in 2,7-disubstituted pyrene(27DTEP) decrease transfer integrals by 34%, while 1,6-substitution (16DTEP)reconstructs HOMO orbital distribution and induces rotational stacking, boosting transfer integrals by 28% and improving mobility isotropy. We further propose a "backbone-functional group synergy" strategy, revealing that concentrated orbital localization on the backbone amplifies transfer integral gains, outweighing the 38% increase in reorganization energy and significantly enhancing mobility. These findings establish a theoretical framework and quantitative model for the rational design of high-mobility organic ultraviolet photodetectors. |
| title | Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2505.20371 |