Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
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DOI：
10.1021/acs.jctc.5b00719
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发表时间：
2015-11-01
影响因子：
5.5
通讯作者：
Elstner, Marcus
中科院分区：
文献类型：
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作者：
Heck, Alexander;Kranz, Julian J.;Elstner, Marcus
提出了一种用于研究高迁移率分子半导体中电荷输运的线性缩放QM/MM模型，并将其应用于蒽单晶及其液晶相的六苯并杂蒽衍生物。该模型包括分子内和分子间的电子-声子耦合，与环境的远程相互作用，以及对密度泛函理论的自相互作用误差的修正。通过对阳离子体系进行Ehrenfest模拟，得出了孔迁移率，并与实验结果进行了比较。给出了载流子动力学的详细描述，并讨论了该方法的性能。
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.