期刊
ORGANIC ELECTRONICS
卷 9, 期 5, 页码 635-640出版社
ELSEVIER
DOI: 10.1016/j.orgel.2008.04.003
关键词
charge mobility; organic field-effect transistor; marcus electron transfer theory; first-principles calculations
资金
- Ministry of Science and Technology of China [2006CB932100, 2006CB0N0100]
- NSFC
- EU
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.
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