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Literature DB >> 19552453

First-principles investigation of anistropic hole mobilities in organic semiconductors.

Shu-Hao Wen¹, An Li, Junling Song, Wei-Qiao Deng, Ke-Li Han, William A Goddard.

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.

Entities: Chemical

Year: 2009 PMID： 19552453 DOI： 10.1021/jp900512s

Source DB: PubMed Journal: J Phys Chem B ISSN： 1520-5207 Impact factor: 2.991

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Cited

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