Berlin 2015 – scientific programme
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DS: Fachverband Dünne Schichten
DS 39: Poster Session II
DS 39.34: Poster
Thursday, March 19, 2015, 16:00–18:30, Poster F
Calculation of hopping based electronic transport through donor-acceptor polymeric systems — •Florian Günther1,2, Sibylle Gemming1,3, and Gotthard Seifert2 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany — 2Physical Chemistry and Electrochemistry, TU Dresden, Germany — 3Institute of Physics, TU Chemnitz, Germany
In order to design high performance organic transistors, semiconducting materials exhibiting high charge carrier mobility are needed. Current record hole as well as electron mobilities have been achieved by diketopyrrolopyrrole (DPP) based donor-acceptor polymers.
Our study addresses the influence of the molecular structure on the electronic transport properties of such systems. Thereby, we focus on intermolecular hopping since it plays the major role in the limitation of the charge transport. For this aim, we consider a model based on Marcus transfer theory. Here, we focus on the coupling matrix elements and their dependence on the stacking configuration. Using a Boltzmann-like approach for evaluating an average value of this quantity, we obtain good agreements to experimental trends. Especially the dominating transport type is nicely reproduced by our approach.
Our calculations are based on density functional based tight binding (DFTB), because it is a well appropriate method for our aim and computational most efficient compared to other first-principle approaches.