Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes
文献类型：期刊论文
| 作者 | Nan, Guangjun1; Wang, Linjun1; Yang, Xiaodi1; Shuai, Zhigang1,4; Zhao, Yi2,3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-01-14 |
| 卷号 | 130期号:2 |
| 关键词 | Charge Exchange Hole Mobility Organic Semiconductors |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3055519 |
| 英文摘要 | Semiclassical Marcus electron transfer theory is often employed to investigate the charge transport properties of organic semiconductors. However, quite often the electronic couplings vary several orders of magnitude in organic crystals, which goes beyond the application scope of semiclassical Marcus theory with the first-order perturbative nature. In this work, we employ a generalized nonadiabatic transition state theory (GNTST) [Zhao , J. Phys. Chem. A 110, 8204 (2004)], which can evaluate the charge transfer rates from weak to strong couplings, to study charge transport properties in prototypical organic semiconductors: quaterthiophene and sexithiophene single crystals. By comparing with GNTST results, we find that the semiclassical Marcus theory is valid for the case of the coupling < 10 meV for quaterthiophene and < 5 meV for sexithiophene. It is shown that the present approach can be applied to design organic semiconductors with general electronic coupling terms. Taking oligothiophenes as examples, we find that our GNTST-calculated hole mobility is about three times as large as that from the semiclassical Marcus theory. The difference arises from the quantum nuclear tunneling and the nonperturbative effects. |
| 语种 | 英语 |
| WOS记录号 | WOS:000263112600036 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/67133]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Nan, Guangjun |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 3.Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China 4.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Nan, Guangjun,Wang, Linjun,Yang, Xiaodi,et al. Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(2). |
| APA | Nan, Guangjun,Wang, Linjun,Yang, Xiaodi,Shuai, Zhigang,&Zhao, Yi.(2009).Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes.JOURNAL OF CHEMICAL PHYSICS,130(2). |
| MLA | Nan, Guangjun,et al."Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes".JOURNAL OF CHEMICAL PHYSICS 130.2(2009). |
入库方式： OAI收割
来源：化学研究所
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