Multi-scale approach to non-adiabatic charge transport in high-mobility organic semiconductors
A linear scaling QM/MM model for studying charge transport in high-mobility molecular semiconductors is presented and applied to an anthracene single crystal and a hexabenzocoronene derivative in its liquid crystalline phase. The model includes both intra- and intermolecular electron-phonon coupling...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
16 October 2015
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| In: |
Journal of chemical theory and computation
Year: 2015, Volume: 11, Issue: 11, Pages: 5068-5082 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.5b00719 |
| Online Access: | Verlag, Volltext: https://doi.org/10.1021/acs.jctc.5b00719
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| Author Notes: | Alexander Heck, Julian J. Kranz, Tomáš Kubař, Marcus Elstner |
| Summary: | A linear scaling QM/MM model for studying charge transport in high-mobility molecular semiconductors is presented and applied to an anthracene single crystal and a hexabenzocoronene derivative in its liquid crystalline phase. The model includes both intra- and intermolecular electron-phonon couplings, long-range interactions with the environment, and corrections to the self-interaction error of density functional theory. By performing Ehrenfest simulations of the cationic system, hole mobilities are derived and compared to the experiment. A detailed picture of the charge carrier dynamics is given, and the performance of our method is discussed. |
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| Item Description: | Gesehen am 13.08.2020 |
| Physical Description: | Online Resource |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.5b00719 |