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Charge Transport in Molecular Materials: An Assessment of Computational Methods

Oberhofer, H; Reuter, K; Blumberger, J; (2017) Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews , 117 (15) pp. 10319-10357. 10.1021/acs.chemrev.7b00086. Green open access

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Abstract

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.

Type: Article
Title: Charge Transport in Molecular Materials: An Assessment of Computational Methods
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.chemrev.7b00086
Publisher version: http://doi.org/10.1021/acs.chemrev.7b00086
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1561549
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