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Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes
Nan, Guangjun1; Wang, Linjun1; Yang, Xiaodi1; Shuai, Zhigang1,4; Zhao, Yi2,3
2009-01-14
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume130Issue:2
AbstractSemiclassical 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.
KeywordCharge Exchange Hole Mobility Organic Semiconductors
DOI10.1063/1.3055519
Indexed BySCI
Language英语
WOS IDWOS:000263112600036
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:74[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67134
Collection中国科学院化学研究所
Corresponding AuthorNan, Guangjun
Affiliation1.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
Recommended Citation
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).
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