Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery

doi:10.1016/j.orgel.2008.04.003

CORC > 化学研究所 > 中国科学院化学研究所

	Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery
	Wang, Caili 1,2; Wang, Fuhe 2; Yang, Xiaodi 1; Li, Qikai 1; Shuai, Zhigang 1
刊名	ORGANIC ELECTRONICS
	2008-10-01
卷号	9 期号:5 页码:635-640
关键词	Charge Mobility Organic Field-effect Transistor Marcus Electron Transfer Theory First-principles Calculations
ISSN号	1566-1199
DOI	10.1016/j.orgel.2008.04.003
英文摘要	Charge 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.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000259133500011
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/63225]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	1.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
推荐引用方式 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.