First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals

	First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals
	Huang, Jin-Dou 1,2; Wen, Shu-Hao 1
刊名	chemphyschem
	2013-08-05
卷号	14 期号:11 页码:2579-2588
关键词	anisotropy charge transfer first-principles calculations heterocycles oligomers
通讯作者	黄金斗 ; 温书豪
产权排序	待补充
合作状况	英
英文摘要	based on quantum chemistry calculations combined with the marcus-hush electron transfer theory, we investigated the charge-transport properties of oligothiophenes (nts) and oligopyrroles (nps) (n= 6, 7, 8) as potential p-or n-type organic semiconductor materials. the results of our calculations indicate that 1) the nps show intrinsic hole mobilities as high as or even higher than those of nts, and 2) the vertical ionization potentials (vips) of the nps are about 0.6-0.7 ev smaller than the corresponding vips of the nts. based on their charge-trans-port ability and hole-injection efficiency, the nps have potential as p-type organic semiconducting materials. furthermore, it was also found that the maximum values of the electron-transfer mobility for the nts are larger by one-to-two orders of magnitude than the corresponding maximum values of hole-transfer mobility, which suggests that the nts have the potential to be developed as promising n-type organic semiconducting materials owing to their electron mobility.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	charge-transport properties ; field-effect transistors ; organic semiconductors ; ultraviolet photoemission ; oligothiophene films ; thiophene oligomers ; single-crystals ; energy-transfer ; design ; octithiophene
收录类别	SCI
资助信息	1，1
原文出处	2588
语种	英语
WOS记录号	WOS:000322339100033
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119612]
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Nationalities Univ, Sch Phys & Mat Engn, Dalian 116600, Peoples R China
推荐引用方式 GB/T 7714	Huang, Jin-Dou,Wen, Shu-Hao. First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals[J]. chemphyschem,2013,14(11):2579-2588.
APA	Huang, Jin-Dou,&Wen, Shu-Hao.(2013).First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals.chemphyschem,14(11),2579-2588.
MLA	Huang, Jin-Dou,et al."First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals".chemphyschem 14.11(2013):2579-2588.