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First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors
Wen, Shu-Hao1,2; Li, An1; Song, Junling1; Deng, Wei-Qiao1,2; Han, Ke-Li2; Goddard, William A., III3; Deng WQ(邓伟侨); Han KL(韩克利); William A. Goddard III
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2009-07-02
DOI10.1021/jp900512s
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
关键词[WOS]FIELD-EFFECT TRANSISTORS ; THIN-FILM TRANSISTORS ; SINGLE-CRYSTAL ; CHARGE-TRANSPORT ; CARRIER TRANSPORT ; ELECTRON-TRANSFER ; RUBRENE ; PERFORMANCE ; PENTACENE ; HEXATHIAPENTACENE
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.
语种英语
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WOS记录号WOS:000267384400003
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被引频次:169[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102017
专题中国科学院大连化学物理研究所
通讯作者Deng WQ(邓伟侨); Han KL(韩克利); William A. Goddard III
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
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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.
APA Wen, Shu-Hao.,Li, An.,Song, Junling.,Deng, Wei-Qiao.,Han, Ke-Li.,...&William A. Goddard III.(2009).First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors.JOURNAL OF PHYSICAL CHEMISTRY B,113(26),8813-8819.
MLA Wen, Shu-Hao,et al."First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors".JOURNAL OF PHYSICAL CHEMISTRY B 113.26(2009):8813-8819.
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