Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions
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 mu...
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| Format: | Article |
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American Physical Society
2017
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| Online Access: | https://eprints.nottingham.ac.uk/48161/ |
| _version_ | 1848797706737156096 |
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| author | Leitherer, S. Jäger, C.M. Krause, A. Halik, M. Clark, T. Thoss, M. |
| author_facet | Leitherer, S. Jäger, C.M. Krause, A. Halik, M. Clark, T. Thoss, M. |
| author_sort | Leitherer, S. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:08:09Z |
| format | Article |
| id | nottingham-48161 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:08:09Z |
| publishDate | 2017 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-481612020-05-04T19:17:04Z https://eprints.nottingham.ac.uk/48161/ Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions Leitherer, S. Jäger, C.M. Krause, A. Halik, M. Clark, T. Thoss, M. 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. American Physical Society 2017-11-09 Article PeerReviewed Leitherer, S., Jäger, C.M., Krause, A., Halik, M., 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 https://doi.org/10.1103/PhysRevMaterials.1.064601 doi:10.1103/PhysRevMaterials.1.064601 doi:10.1103/PhysRevMaterials.1.064601 |
| spellingShingle | Leitherer, S. Jäger, C.M. Krause, A. Halik, M. Clark, T. Thoss, M. Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title | Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title_full | Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title_fullStr | Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title_full_unstemmed | Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title_short | Simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium Green's functions |
| title_sort | simulation of charge transport in organic semiconductors: a time-dependent multiscale method based on nonequilibrium green's functions |
| url | https://eprints.nottingham.ac.uk/48161/ https://eprints.nottingham.ac.uk/48161/ https://eprints.nottingham.ac.uk/48161/ |