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...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
16 October 2015
|
| 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
|
| Verfasserangaben: | Alexander Heck, Julian J. Kranz, Tomáš Kubař, Marcus Elstner |
| Zusammenfassung: | 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. |
|---|---|
| Beschreibung: | Gesehen am 13.08.2020 |
| Beschreibung: | Online Resource |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.5b00719 |