期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 11, 页码 5068-5082出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00719
关键词
-
资金
- German states
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据