Charge carrier mobilities of organic semiconductors:ab initio simulations with mode-specific treatment of molecular vibrations

作     者：Sebastian Hutsch Michel Panhans Frank Ortmann 

作者机构：School of Natural SciencesDepartment of ChemistryTechnische Universität MünchenGarching b.MünchenGermany 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2022年第8卷第1期

页      面：2199-2209页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：We would like to thank the Deutsche Forschungsgemeinschaft for financial support[Projects No.OR 349/3 and the Cluster of Excellence e-conversion(grant no.EXC2089)] 

主　　题：theory semiconductors limit 

摘      要：The modeling of charge transport in organic semiconductors usually relies on the treatment of molecular vibrations by assuming a certain limiting case for all vibration modes,such as the dynamic limit in polaron theory or the quasi-static limit in transient localization *** opposite limits are each suitable for only a subset of ***,we present a model that combines these different *** is based on a separation of the vibrational spectrum and a quantum-mechanical treatment in which the slow modes generate a disorder landscape,while the fast modes generate polaron band *** apply the combined method to 20 organic crystals,including prototypical acenes,thiophenes,benzothiophenes,and their *** mobilities span several orders of magnitude and we find a close agreement to the experimental *** analysis reveals clear correlations to simple mobility predictors and a combination of them can be used to identify high-mobility materials.