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

Journal article


Publication Details

Author(s): Leitherer S, Jager CM, Jager CM, Krause A, Halik M, Clark T, Thoss M
Journal: Physical Review Materials
Publisher: AMER PHYSICAL SOC
Publication year: 2017
Volume: 1
Journal issue: 6
ISSN: 2475-9953


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.


FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Halik, Marcus Prof. Dr.
Professur für Werkstoffwissenschaften (Polymerwerkstoffe)
Krause, Andreas
Computer-Chemie-Centrum
Leitherer, Susanne
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen
Thoss, Michael Prof. Dr.
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions
University of Nottingham


How to cite

APA:
Leitherer, S., Jager, C.M., 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://dx.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).

BibTeX: 

Last updated on 2018-19-12 at 00:08