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学科主题: 物理化学
题名: First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals
作者: Huang, Jin-Dou1, 2;  Wen, Shu-Hao1
通讯作者: 黄金斗 ;  温书豪
关键词: anisotropy ;  charge transfer ;  first-principles calculations ;  heterocycles ;  oligomers
刊名: CHEMPHYSCHEM
发表日期: 2013-08-05
DOI: 10.1002/cphc.201300085
卷: 14, 期:11, 页:2579-2588
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
资助者: 1,1
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: CHARGE-TRANSPORT PROPERTIES ;  FIELD-EFFECT TRANSISTORS ;  ORGANIC SEMICONDUCTORS ;  ULTRAVIOLET PHOTOEMISSION ;  OLIGOTHIOPHENE FILMS ;  THIOPHENE OLIGOMERS ;  SINGLE-CRYSTALS ;  ENERGY-TRANSFER ;  DESIGN ;  OCTITHIOPHENE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000322339100033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119612
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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