Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions
Leitherer S, Jager CM, Krause A, Halik M, Clark T, Thoss M (2017)
Publication Status: Published
Publication Type: Journal article
Publication year: 2017
Journal
Publisher: AMER PHYSICAL SOC
Book Volume: 1
Journal Issue: 6
DOI: 10.1103/PhysRevMaterials.1.064601
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.
Authors with CRIS profile
Susanne Leitherer
Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien
Andreas Krause
Computer-Chemie-Centrum (CCC)
Marcus Halik
Professur für Werkstoffwissenschaften (Polymerwerkstoffe)
Timothy Clark
Computer-Chemie-Centrum (CCC)
Michael Thoss
Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien
Additional Organisation(s)
Involved external institutions
United Kingdom (GB)How to cite
APA:
Leitherer, S., Jager, C.M., Krause, A., Halik, M., Clark, T., & 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). https://doi.org/10.1103/PhysRevMaterials.1.064601
MLA:
Leitherer, Susanne, et al. "Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions." Physical Review Materials 1.6 (2017).
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