First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

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

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.

Additional Information

Copyright © 2009 American Chemical Society. Received: January 18, 2009; Revised Manuscript Received: April 20, 2009. Publication Date (Web): June 9, 2009. This work was partially supported by RG54/07 (Grant M52110068); K.-L.H. acknowledges partial support from NKBRSF (Grant 2007CB815202) and NSFC (20833008); W.A.G. acknowledges partial support from the FENA MARCO project. Supporting Information: Illustrations of the identical surrounding of random selected molecules in the rubrene crystals (Figure S1); re-evaluation of the experimental anisotropic mobility of pentacene in ref 9 (Figure S2); the derivation of eq 6; and computation details of internal reorganization energy and electronic coupling elements (Tables S3 and S4). This material is available free of charge via the Internet at http://pubs.acs.org.

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