First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

被引：292

作者：

Wen, Shu-Hao ^{[1
,2
]}

Li, An ^{[1
]}

Song, Junling ^{[1
]}

Deng, Wei-Qiao ^{[1
,2
]}

Han, Ke-Li ^{[2
]}

Goddard, William A., III ^{[3
]}

机构：

[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

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 26期

关键词：

FIELD-EFFECT TRANSISTORS; CHARGE-TRANSPORT; CARRIER TRANSPORT; SINGLE-CRYSTALS; RUBRENE; PERFORMANCE; PENTACENE; HEXATHIAPENTACENE;

D O I：

10.1021/jp900512s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：8813 / 8819

页数：7

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