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

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• 作者：Alexander Heck ; Julian J. Kranz ; Tom谩拧 Kuba艡 ; Marcus Elstner
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：November 10, 2015
• 年：2015
• 卷：11
• 期：11
• 页码：5068-5082
• 全文大小：697K
• ISSN：1549-9626

文摘

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鈥損honon 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.