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

Susanne Leitherer, C. M. Jager, A. Krause, M. Halik, T. Clark, M. Thoss

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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 C-60-containing self-assembled monolayers, which are used in organic field-effect transistors.
Original languageEnglish
Article number064601
JournalPhysical Review Materials
Volume1
Issue number6
Number of pages6
ISSN2475-9953
DOIs
Publication statusPublished - 2017
Externally publishedYes

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