Multi-scale approach to non-adiabatic charge transport in high-mobility organic semiconductors

• Verfasst von: Heck, Alexander [VerfasserIn]
• Verfasst von: Kranz, Julian [VerfasserIn]
• Verfasst von: Kubař, Tomáš [VerfasserIn]
• Verfasst von: Elstner, Marcus [VerfasserIn]
• Titel: Multi-scale approach to non-adiabatic charge transport in high-mobility organic semiconductors
• Verf.angabe: Alexander Heck, Julian J. Kranz, Tomáš Kubař, Marcus Elstner
• E-Jahr: 2015
• Jahr: 16 October 2015
• Umfang: 15 S.
• Fussnoten: Gesehen am 13.08.2020
• Titel Quelle: Enthalten in: Journal of chemical theory and computation
• Ort Quelle: Washington, DC, 2004
• Jahr Quelle: 2015
• Band/Heft Quelle: 11(2015), 11, Seite 5068-5082
• ISSN Quelle: 1549-9626
• DOI: doi:10.1021/acs.jctc.5b00719
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1726979857

Abstract

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.