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Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery
Wang, Caili1,2; Wang, Fuhe2; Yang, Xiaodi1; Li, Qikai1; Shuai, Zhigang1
2008-10-01
Source PublicationORGANIC ELECTRONICS
ISSN1566-1199
Volume9Issue:5Pages:635-640
AbstractCharge mobility is the most important issue for organic semiconductors. We calculate the electron and hole mobilities for prototypical polycyclic hydrocarbon molecules, perylothiophene (pet) and benzo(g,h,i)-perylene (bnpery) using Marcus electron transfer theory coupled with a diabatic model and a homogeneous diffusion assumption to obtain the charge mobility. The first-principles DFT calculations show that the hole mobility is about an order of magnitude higher than the electron mobility in pet. However, we find that for bnpery, the electron and hole transports are balanced, namely, very close in mobility, indicating the possible application in light-emitting field-effect transistor. The crystal packing effects on the frontier orbital coupling are found to be essential to understand such differences in transport behaviors. (C) 2008 Elsevier B.V. All rights reserved.
KeywordCharge Mobility Organic Field-effect Transistor Marcus Electron Transfer Theory First-principles Calculations
DOI10.1016/j.orgel.2008.04.003
Indexed BySCI
Language英语
WOS IDWOS:000259133500011
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:72[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63226
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100080, Peoples R China
2.Capital Normal Univ, Dept Phys, Beijing 100037, Peoples R China
Recommended Citation
GB/T 7714
Wang, Caili,Wang, Fuhe,Yang, Xiaodi,et al. Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery[J]. ORGANIC ELECTRONICS,2008,9(5):635-640.
APA Wang, Caili,Wang, Fuhe,Yang, Xiaodi,Li, Qikai,&Shuai, Zhigang.(2008).Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery.ORGANIC ELECTRONICS,9(5),635-640.
MLA Wang, Caili,et al."Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery".ORGANIC ELECTRONICS 9.5(2008):635-640.
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