title: Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors.
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.
authors.affiliation: Department of Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.|Heidelberg Karlsruhe Research Partnership (HEiKA), Heidelberg University, Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Heck
authors.affiliation: Department of Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Julian J
authors.initials: JJ
authors.lastname: Kranz
authors.affiliation: Department of Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Tomáš
authors.initials: T
authors.lastname: Kubař
authors.affiliation: Department of Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.|Heidelberg Karlsruhe Research Partnership (HEiKA), Heidelberg University, Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner