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题名: First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors
作者: Wen, Shu-Hao1, 2;  Li, An1;  Song, Junling1;  Deng, Wei-Qiao1, 2;  Han, Ke-Li2;  Goddard, William A., III3
通讯作者: 邓伟侨 ;  韩克利 ;  William A. Goddard III
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2009-07-02
DOI: 10.1021/jp900512s
卷: 113, 期:26, 页:8813-8819
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 2;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  SINGLE-CRYSTAL ;  CHARGE-TRANSPORT ;  CARRIER TRANSPORT ;  ELECTRON-TRANSFER ;  RUBRENE ;  PERFORMANCE ;  PENTACENE ;  HEXATHIAPENTACENE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000267384400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102017
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.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

Recommended Citation:
Wen, Shu-Hao,Li, An,Song, Junling,et al. First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2009,113(26):8813-8819.
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