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题名: Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities
作者: Zhang, Yahong1;  Duan, Yuping1;  Liu, Jia1;  Zheng, Daoyuan3;  Zhang, Mingxing2, 3;  Zhao, Guangjiu1, 2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2017-08-24
DOI: 10.1021/acs.jpcc.7b04942
卷: 121, 期:33, 页:17633-17640
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The halogen-substituted derivatives and the parent aniline tetramer as organic semiconductors have been theoretically investigated with a focus on the electronic properties and charge transport properties through density functional theory and Marcus Hush theory methods. The study on the transport properties of holes and electrons can obtain insight into the effect of halogenation substitution on injection of charge carriers and transport character. The equilibrium geometries, reorganization energies, frontier molecular orbitals, intermolecular electronic couplings, electrostatic potential isosurfaces, and angular resolution anisotropic mobilities were calculated. The calculated results revealed that perfluorination and perchlorination can induce stronger structure relaxation and effectively lower the highest occupied molecular orbital and lowest unoccupied molecular orbital levels. The angle dependence mobilities of the three crystals show remarkable anisotropic character. The carrier mobility curves for both electron and hole transport of the parent aniline tetramer and halogen-substituted derivatives all show a remarkable anisotropic feature. Furthermore, the ANIH and ANIC1 crystals show higher electron-transfer mobilities than hole-transfer mobilities and, hence perform better as an n-type organic semiconductor. The ANIH crystal possesses a low reorganization energy combined with a high electronic coupling and electron-transfer mobility, which indicates that the ANIH crystal might be a more ideal candidate as an n-type organic semiconductor material.
关键词[WOS]: ORBITAL ENERGY-LEVELS ;  ORGANIC SEMICONDUCTORS ;  TRANSPORT PROPERTIES ;  PENTACENE DERIVATIVES ;  ELECTRON-TRANSPORT ;  HOLE MOBILITIES ;  POLYANILINE ;  PERFORMANCE ;  OLIGOMERS ;  POLYMERS
语种: 英语
WOS记录号: WOS:000408598600011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149960
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, Sch Mat Sci & Engn, Key Lab Solidificat Control & Digital Preparat Te, Dalian 116085, Peoples R China
2.Tianjin Univ, Sch Sci, Inst Chem, Dept Chem,Tianjin Key Lab Mol Optoelect Sci, Tianjin 300072, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Yahong,Duan, Yuping,Liu, Jia,et al. Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(33):17633-17640.
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