DICP OpenIR
Subject Area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)
KeywordAnisotropy Charge Transfer First-principles Calculations Heterocycles Oligomers
Source PublicationCHEMPHYSCHEM
2013-08-05
DOI10.1002/cphc.201300085
Volume14Issue:11Pages:2579-2588
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1101
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCHARGE-TRANSPORT PROPERTIES ; FIELD-EFFECT TRANSISTORS ; ORGANIC SEMICONDUCTORS ; ULTRAVIOLET PHOTOEMISSION ; OLIGOTHIOPHENE FILMS ; THIOPHENE OLIGOMERS ; SINGLE-CRYSTALS ; ENERGY-TRANSFER ; DESIGN ; OCTITHIOPHENE
AbstractBased 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
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WOS IDWOS:000322339100033
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119612
Collection中国科学院大连化学物理研究所
Corresponding AuthorHuang JD(黄金斗); Wen SH(温书豪)
Affiliation1.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
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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