Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study

	Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study
	Chai, Shuo 1,2; Huang, Jin-Dou 2,3
刊名	computational and theoretical chemistry
	2015-10-01
卷号	1069 页码:48-55
关键词	Mobility Halogenated substituent Organic semiconductors Intermolecular interaction Molecular packing
英文摘要	the electronic and charge transport properties of the derivatives based on tetracene with aryl and halogenated aryl substituents have been investigated theoretically. this kind of functionalization is demonstrated to have a significant effect to stabilize the molecular orbital, densify the molecular packing, enhance the electronic coupling, and further lead to a high mobility, though it would also cause some increases in the reorganization energy. the packing modes of fppt and ppt crystals are analyzed in details and effective coupling projected areas are put forward to understand the intermolecular interactions. interestingly, fppt is found to have a well-ordered packing as well as the improved hole mobility of 4.67 cm(2) v-1 s(-1). in addition, the contributions of different frequencies of vibration to the total reorganization energies are also discussed with the normal mode analysis. this study clarifies the halogenated substituent effect on transport properties and provides the guide for molecular design of novel functional materials. (c) 2015 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	field-effect transistors ; thin-film transistors ; density-functional theory ; hole mobilities ; performance ; derivatives ; pentacene ; polythiophene ; tetracene ; energies
收录类别	SCI
语种	英语
WOS记录号	WOS:000360868400007
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146508]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Dalian Nationalities Univ, Sch Phys & Mat Engn, Dalian 116600, Peoples R China
推荐引用方式 GB/T 7714	Chai, Shuo,Huang, Jin-Dou. Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study[J]. computational and theoretical chemistry,2015,1069:48-55.
APA	Chai, Shuo,&Huang, Jin-Dou.(2015).Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study.computational and theoretical chemistry,1069,48-55.
MLA	Chai, Shuo,et al."Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study".computational and theoretical chemistry 1069(2015):48-55.