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

作　　者：Sebastian Hutsch Michel Panhans Frank Ortmann 

机构地区：[1]School of Natural Sciences,Department of Chemistry,Technische Universität München,Garching b.München,Germany

出　　处：《npj Computational Materials》2022年第1期2199-2209,共11页计算材料学（英文）

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)].

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 theory.These opposite limits are each suitable for only a subset of modes.Here,we present a model that combines these different approaches.It 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 narrowing.We apply the combined method to 20 organic crystals,including prototypical acenes,thiophenes,benzothiophenes,and their derivatives.Their mobilities span several orders of magnitude and we find a close agreement to the experimental mobilities.Further analysis reveals clear correlations to simple mobility predictors and a combination of them can be used to identify high-mobility materials.

关 键 词：THEORY SEMICONDUCTORS LIMIT 

分 类 号：O62[理学—有机化学]