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Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities
Zhang, Yahong1; Duan, Yuping1; Liu, Jia1; Zheng, Daoyuan3; Zhang, Mingxing2,3; Zhao, Guangjiu1,2,3
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2017-08-24
DOI10.1021/acs.jpcc.7b04942
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
关键词[WOS]ORBITAL ENERGY-LEVELS ; ORGANIC SEMICONDUCTORS ; TRANSPORT PROPERTIES ; PENTACENE DERIVATIVES ; ELECTRON-TRANSPORT ; HOLE MOBILITIES ; POLYANILINE ; PERFORMANCE ; OLIGOMERS ; POLYMERS
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.
语种英语
WOS记录号WOS:000408598600011
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149860
专题中国科学院大连化学物理研究所
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
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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.
APA Zhang, Yahong,Duan, Yuping,Liu, Jia,Zheng, Daoyuan,Zhang, Mingxing,&Zhao, Guangjiu.(2017).Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities.JOURNAL OF PHYSICAL CHEMISTRY C,121(33),17633-17640.
MLA Zhang, Yahong,et al."Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities".JOURNAL OF PHYSICAL CHEMISTRY C 121.33(2017):17633-17640.
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