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题名: Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors
作者: Zhang, Yahong1;  Duan, Yuping1;  Song, Lulu1;  Zheng, Daoyuan2;  Zhang, Mingxing2, 3;  Zhao, Guangjiu2, 3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2017-09-21
DOI: 10.1063/1.5003395
卷: 147, 期:11
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The intramolecular charge transfer properties of a phenyl-end-capped aniline tetramer (ANIH) and a chloro-substituted derivative (ANICl) as organic semiconductors were theoretically studied through the first-principles calculation based on the Marcus-Hush theory. The reorganization energies, intermolecular electronic couplings, angular resolution anisotropic mobilities, and density of states of the two crystals were evaluated. The calculated results demonstrate that both ANIH and ANICl crystals show the higher electron transfer mobilities than the hole-transfer mobilities, which means that the two crystals should prefer to function as n-type organic semiconductors. Furthermore, the angle dependence mobilities of the two crystals show remarkable anisotropic character. The maximum mobility mu(max) of ANIH and ANICl crystals is 1.3893 and 0.0272 cm(2) V-1 s(-1), which appear at the orientation angles near 176 degrees/356 degrees and 119 degrees/299 degrees of a conducting channel on the a-b reference plane. It is synthetically evaluated that the ANIH crystal possesses relatively lower reorganization energy, higher electronic coupling, and electron transfer mobility, which means that the ANIH crystal may be the more ideal candidate as a high performance n-type organic semiconductor material. The systematic theoretical studies on organic crystals should be conducive to evaluating the charge-transport properties and designing higher performance organic semiconductor materials. Published by AIP Publishing.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  TRANSPORT-PROPERTIES ;  ELECTRONIC-STRUCTURE ;  MOLECULAR MATERIALS ;  HOPPING TRANSPORT ;  CARRIER MOBILITY ;  HOLE MOBILITIES ;  POLYANILINE ;  CRYSTALS ;  DERIVATIVES
语种: 英语
WOS记录号: WOS:000411462100035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150216
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.Dalian Univ Technol, Key Lab Solidificat Control & Digital Preparat Te, Sch Mat Sci & Engn, Dalian 116085, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China
3.Tianjin Univ, Tianjin Key Lab Mol Optoelect Sci, Inst Chem, Dept Chem,Sch Sci, Tianjin 300072, Peoples R China

Recommended Citation:
Zhang, Yahong,Duan, Yuping,Song, Lulu,et al. Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors[J]. JOURNAL OF CHEMICAL PHYSICS,2017,147(11).
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