Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors

doi:10.1063/1.3632105

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	Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
	Geng, Hua 1,2; Niu, Yingli 1; Peng, Qian 1; Shuai, Zhigang 1,3; Coropceanu, Veaceslav 4,5; Bredas, Jean-Luc 4,5
刊名	JOURNAL OF CHEMICAL PHYSICS
	2011-09-14
卷号	135 期号:10
ISSN号	0021-9606
DOI	10.1063/1.3632105
英文摘要	Chemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic level, substitutions in general tend to increase the molecular reorganization enemy and thus decrease the intrinsic charge-carrier mobility. Through density functional theory calculations, we elucidate strategies that could be followed to reduce the reorganization energy upon chemical substitution. Specific examples are given here for hole-transport materials including indolocarbazoles and several triarylamine derivatives. Through decomposition of the total reorganization energy into the internal coordinate space, we are able to identify the molecular segment that provides the most important contributions to the reorganization energy. It is found that when substitution reduces (enhances) the amplitude of the relevant frontier molecular orbital in that segment, the total reorganization energy decreases (increases). In particular, chlorination at appropriate positions can significantly reduce the reorganization energy. Several other substituents are shown to play a similar role, to a greater or lesser extent. (C) 2011 American Institute of Physics. [doi:10.1063/1.3632105]
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000296032400048
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/72033]
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, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100190, Peoples R China 3.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 4.Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA 5.Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA
推荐引用方式 GB/T 7714	Geng, Hua,Niu, Yingli,Peng, Qian,et al. Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(10).
APA	Geng, Hua,Niu, Yingli,Peng, Qian,Shuai, Zhigang,Coropceanu, Veaceslav,&Bredas, Jean-Luc.(2011).Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors.JOURNAL OF CHEMICAL PHYSICS,135(10).
MLA	Geng, Hua,et al."Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors".JOURNAL OF CHEMICAL PHYSICS 135.10(2011).