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    Charge Transport in Molecular Materials: An Assessment of Computational Methods
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    † Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany
    ‡ Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
    § Institute for Advanced Study, Technische Universität München, Lichtenbergstrasse 2 a, D-85748 Garching, Germany
    *E-mail: [email protected]
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    Cite this: Chem. Rev. 2017, 117, 15, 10319–10357
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    https://doi.org/10.1021/acs.chemrev.7b00086
    Published June 23, 2017
    Copyright © 2017 American Chemical Society
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    Abstract

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    The booming field of molecular electronics has fostered a surge of computational research on electronic properties of organic molecular solids. In particular, with respect to a microscopic understanding of transport and loss mechanisms, theoretical studies assume an ever-increasing role. Owing to the tremendous diversity of organic molecular materials, a great number of computational methods have been put forward to suit every possible charge transport regime, material, and need for accuracy. With this review article we aim at providing a compendium of the available methods, their theoretical foundations, and their ranges of validity. We illustrate these through applications found in the literature. The focus is on methods available for organic molecular crystals, but mention is made wherever techniques are suitable for use in other related materials such as disordered or polymeric systems.

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    Cite this: Chem. Rev. 2017, 117, 15, 10319–10357
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