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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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
16 October 2015
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| In: |
Journal of chemical theory and computation
Year: 2015, Jahrgang: 11, Heft: 11, Pages: 5068-5082 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.5b00719 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1021/acs.jctc.5b00719
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| Verfasserangaben: | Alexander Heck, Julian J. Kranz, Tomáš Kubař, Marcus Elstner |
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| 520 | |a 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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