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. 2009 Jul 2;113(26):8813-9.
doi: 10.1021/jp900512s.

First-principles investigation of anistropic hole mobilities in organic semiconductors

Shu-Hao Wen  1 , An Li, Junling Song, Wei-Qiao Deng, Ke-Li Han, William A Goddard
Affiliations
Free article

First-principles investigation of anistropic hole mobilities in organic semiconductors

Shu-Hao Wen et al. J Phys Chem B. .
Free article

Abstract

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.

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