Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions

Leitherer, S. and Jäger, C.M. and Krause, A. and Halik, M. and Clark, T. and Thoss, M. (2017) Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions. Physical Review Materials, 1 (6). 064601. ISSN 2475-9953

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Abstract

In weakly interacting organic semiconductors, static disorder and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular-dynamics simulations, electronic-structure calculations, and a transport theory that uses time-dependent nonequilibrium Green’s functions. We apply the methodology to investigate charge transport in C60-containing self-assembled monolayers, which are used in organic field-effect transistors.

Item Type: Article
RIS ID: https://nottingham-repository.worktribe.com/output/893921
Schools/Departments: University of Nottingham, UK > Faculty of Engineering > Department of Chemical and Environmental Engineering
Identification Number: https://doi.org/10.1103/PhysRevMaterials.1.064601
Depositing User: Eprints, Support
Date Deposited: 15 Nov 2017 14:19
Last Modified: 04 May 2020 19:17
URI: http://eprints.nottingham.ac.uk/id/eprint/48161

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