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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2010.03.23

Ab initio based modeling of charge transport in organic semiconductors

C. Gollub, S. Avdoshenko, and G. Cuniberti

DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)

2010.03.23; (H 37) Regensburg, Germany

In organic electronics, theory is expected to play an important role for the search of organic semiconducting materials with improved charge carrier mobilities. Current theoretical efforts are devoted to the understanding of the charge transport mechanism and the accurate prediction of the structure-mobility relationship. In this contribution, an approach for the charge migration in organic semicondutors is presented based on a self-consistent propagation of the charge carrier wave function effected by the molecular dynamics of the system, i.e. the electronic and nuclear dynamics are treated on an equal footing. The simulation comprises the evaluation of charge transfer parameters from ab initio calculations, the quantum dynamical calculation of the evolution of the charge carrier wave function and the molecular dynamics of the studied system. The method allows to follow the real-time and real-space transport and can be used to extract charge carrier mobilities in dependence of the chemical functionality, the temperature or the structure assembly. The technique will be demonstrated for hole transport in a 1D stack of coronene molecules.

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