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First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

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

2009J. Phys. Chem. B, 113(26), 8813-8819
DOI: 10.1021/jp900512s

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.

Cite this publication
Wen, S., Li, A., Song, J., Deng, W., Han, K., & III, W. A. G. (2009). First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors. *J. Phys. Chem. B*, *113*(26), 8813-8819. https://doi.org/10.1021/jp900512s