Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions

作     者：S. Leitherer C. M. Jäger A. Krause M. Halik T. Clark M. Thoss 

作者机构：Institute for Theoretical Physics and Interdisciplinary Center for Molecular Materials University Erlangen-Nürnberg Staudtstrasse 7/B2 D-91058 Erlangen Germany Department of Chemical and Environmental Engineering University of Nottingham University Park NG7 2RD Nottingham United Kingdom Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials Department of Chemistry and Pharmacy University Erlangen-Nürnberg Nägelsbachstrasse 25 91052 Erlangen Germany Organic Materials & Devices Institute of Polymer Materials Department of Materials Science University Erlangen-Nürnberg Martensstrasse 7 D-91058 Erlangen Germany 

出 版 物：《Physical Review Materials》 (Physic. Rev. Mat.)

年 卷 期：2017年第1卷第6期

页      面：064601-064601页

核心收录：

基　　金：Deutsche Forschungsgemeinschaft  DFG  (SFB 953) 

主　　题：Electrical conductivity Organic electronics Quantum transport Transport phenomena Field-effect transistors Multiple time scale dynamics Organic semiconductors Green's function methods Landauer formula Methods in transport Molecular dynamics Multiscale modeling 

摘      要：In weakly interacting organic semiconductors, static disorder and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular-dynamics simulations, electronic-structure calculations, and a transport theory that uses time-dependent nonequilibrium Green s functions. We apply the methodology to investigate charge transport in C60-containing self-assembled monolayers, which are used in organic field-effect transistors.