Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 39: Organic Electronics and Photovoltaics IV (joint session CPP/HL/O/DS)
CPP 39.10: Vortrag
Donnerstag, 14. März 2013, 12:15–12:30, H34
Morphology and Charge Transport in Polythiophene/PCBM Blends: Insight from Molecular Simulations — •Olga Guskova1, Julia Romanova2, Andreas John1, Peter Friedel1, and Jens-Uwe Sommer1,3 — 1Leibniz Institute of Polymer Research, Dresden, Germany — 2University of Namur, Namur, Belgium — 3TU Dresden, Dresden, Germany
Combined structural-computational approach to study the organic photovoltaic materials, namely mixtures of polythiophenes (donor, D) and [6,6]phenyl-C61-butyric acid methyl ester (acceptor, A) was applied. The quantum mechanical computational level was used (1) to improve the force field for subsequent molecular dynamics (MD) modeling, (2) to calculate the ionization energies, electron affinities, HOMO/LUMO energies and charge transfer characteristics of D/A pair. We have performed a large-scale all-atomistic MD simulation to investigate both the geometry of D/A interface between two crystals and the D/A blend morphology in self-organized systems (the ordering and molecular orientation, the formation of polythiophene paracrystalls and PCBM-rich phases in amorphous regions of polythiophene).