Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

作者:Heck Alexander; Kranz Julian J; Kubar Tomas; Elstner Marcus
来源:Journal of Chemical Theory and Computation, 2015, 11(11): 5068-5082.
DOI:10.1021/acs.jctc.5b00719

摘要

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.

  • 出版日期2015-11