中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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.

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来源:化学研究所

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