Dresden 2011 – scientific programme
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MO: Fachverband Molekülphysik
MO 27: Poster: Theory: Quantum Chemistry
MO 27.2: Poster
Thursday, March 17, 2011, 16:00–18:00, P1
Charge and exciton transport in organic crystals — •Vera Stehr1, Johannes Pfister2, Reinhold F. Fink2, Carsten Deibel1, and Bernd Engels2 — 1Physikalisches Institut, Universität Würzburg, 97074 Würzburg — 2Institut für Physikalische und Theoretische Chemie, Universität Würzburg, 97074 Würzburg
Organic solar cells become more and more interesting for applications due to their low production costs and easy processability. In order to increase their efficiency it is very important to understand the basic principles of charge and exciton transport in these materials. The charge carrier mobility and the exciton diffusion have been studied theoretically by means of quantum chemical methods and a hopping approach using Marcus theory along with the master equation. The implementation of the approach presented here is straightforward and it is shown to provide qualitatively good results concerning the directional and morphological dependency of the transport parameters. We demonstrate that quantitatively good agreement for the exciton transport properties is obtained in several organic crystals while charge carrier transport properties turn out to be generally more demanding. Results for promising organic semiconductors such as fluorinated perylene bisimides are presented.