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学科主题物理化学
First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals
Huang, Jin-Dou1,2; Wen, Shu-Hao1; Huang JD(黄金斗); Wen SH(温书豪)
关键词Anisotropy Charge Transfer First-principles Calculations Heterocycles Oligomers
刊名CHEMPHYSCHEM
2013-08-05
DOI10.1002/cphc.201300085
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000322339100033
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119612
专题中国科学院大连化学物理研究所
通讯作者Huang JD(黄金斗); Wen SH(温书豪)
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,Huang JD,et al. 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,黄金斗,&温书豪.(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.
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