Charge transport in organic donor-acceptor mixed-stack crystals: the role of nonlocal electron-phonon couplings
文献类型：期刊论文
| 作者 | Zhu, Lingyun1; Geng, Hua2; Yi, Yuanping2; Wei, Zhixiang1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2017-02-14 |
| 卷号 | 19期号:6页码:4418-4425 |
| 英文摘要 | The charge-transport properties in C8BTBT-F(n)TCNQ and DMQtT-F(4)TCNQ mixed-stack crystals have been investigated by means of density functional theory, molecular dynamics and kinetic Monte Carlo simulations. The super-exchange nature of charge transport in these crystals is elucidated by the Larsson partition-based electronic coupling method that was developed recently by us. Compared with hole transport, in addition to the donor HOMO-acceptor LUMO interaction, the interaction between the donor HOMO-1 and the acceptor LUMO will also make an important contribution to electron transport. Moreover, this additional interaction plays an opposite role and results in electron-dominant and hole-dominant transport in the C8BTBT-FnTCNQ and DMQtT-F(4)TCNQ crystals, respectively. Most importantly, our calculations point out that the nonlocal electron-phonon couplings are very weak and much smaller than the electronic couplings in all the studied crystals. This implies that the nonlocal couplings have little influence on charge transport. In contrast to the experimental measurements, the external reorganization energies are thus expected to play an essential role in determining charge carrier mobilities. These findings pave the way for rational design of high performance organic donor-acceptor mixed-stack semiconductors. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38284]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Natl Ctr Nanosci & Technol, CAS Key Lab Nanosyst & Hierarch Fabricat, CAS Ctr Excellence Naosci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Lingyun,Geng, Hua,Yi, Yuanping,et al. Charge transport in organic donor-acceptor mixed-stack crystals: the role of nonlocal electron-phonon couplings[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(6):4418-4425. |
| APA | Zhu, Lingyun,Geng, Hua,Yi, Yuanping,&Wei, Zhixiang.(2017).Charge transport in organic donor-acceptor mixed-stack crystals: the role of nonlocal electron-phonon couplings.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(6),4418-4425. |
| MLA | Zhu, Lingyun,et al."Charge transport in organic donor-acceptor mixed-stack crystals: the role of nonlocal electron-phonon couplings".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.6(2017):4418-4425. |
入库方式： OAI收割
来源：化学研究所
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