Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green's Functions
In weakly interacting organic semiconductors, static 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...
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| creator | Leitherer, Susanne Jäger, Christof M Krause, Andreas Halik, Marcus Clark, Tim Thoss, Michael |
| description | In weakly interacting organic semiconductors, static 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 non-equilibrium Green's functions. We apply the methodology to investigate the charge transport in C\(_{60}\)-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors. |
| doi_str_mv | 10.48550/arxiv.1705.07323 |
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| subjects | Charge simulation Charge transport Electronic structure Field effect transistors Green's functions Molecular dynamics Molecular structure Multiscale analysis Organic semiconductors Physics - Materials Science Self-assembled monolayers Self-assembly Semiconductor devices Semiconductors Time dependence Transport properties Transport theory Variation |
| title | Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green's Functions |
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