From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

doi:10.1039/c3cs60319a

CORC > 化学研究所 > 中国科学院化学研究所

	From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation
	Shuai, Zhigang 1; Geng, Hua 2; Xu, Wei 2; Liao, Yi 3; Andre, Jean-Marie 1
刊名	CHEMICAL SOCIETY REVIEWS
	2014
卷号	43 期号:8 页码:2662-2679
ISSN号	0306-0012
DOI	10.1039/c3cs60319a
英文摘要	This review introduces the development and application of a multiscale approach to assess the charge mobility for organic semiconductors, which combines quantum chemistry, Kinetic Monte Carlo (KMC), and molecular dynamics (MD) simulations. This approach is especially applicable in describing a large class of organic semiconductors with intermolecular electronic coupling (V) much less than intramolecular charge reorganization energy (lambda), a situation where the band description fails obviously. The charge transport is modeled as successive charge hopping from one molecule to another. We highlight the quantum nuclear tunneling effect in the charge transfer, beyond the semiclassical Marcus theory. Such an effect is essential for interpreting the "paradoxical'' experimental finding that optical measurement indicated "local charge'' while electrical measurement indicated "bandlike''. Coupled MD and KMC simulations demonstrated that the dynamic disorder caused by intermolecular vibration has negligible effect on the carrier mobility. We further apply the approach for molecular design of n-type materials and for rationalization of experimental results. The charge reorganization energy is analyzed through decomposition into internal coordinates relaxation, so that chemical structure contributions to the intramolecular electron-phonon interaction are revealed and give helpful indication to reduce the charge reorganization energy.
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000333330200014
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/52653]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	1.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 3.Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China
推荐引用方式 GB/T 7714	Shuai, Zhigang,Geng, Hua,Xu, Wei,et al. From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation[J]. CHEMICAL SOCIETY REVIEWS,2014,43(8):2662-2679.
APA	Shuai, Zhigang,Geng, Hua,Xu, Wei,Liao, Yi,&Andre, Jean-Marie.(2014).From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation.CHEMICAL SOCIETY REVIEWS,43(8),2662-2679.
MLA	Shuai, Zhigang,et al."From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation".CHEMICAL SOCIETY REVIEWS 43.8(2014):2662-2679.