Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Poster: Structural Ordering and Electronic Transport (joint focus with HL)
CPP 6.1: Poster
Montag, 26. März 2012, 17:30–19:30, Poster A
Multiscale molecular simulations of P3HT:PCBM blends — •Olga Guskova1, Andreas John1, Peter Friedel1, and Jens-Uwe Sommer1,2 — 1Leibniz Institute of Polymer Research, Dresden, Germany — 2TU Dresden, Dresden, Germany
We apply a multi-level approach including micro- and mesoscale simulation to investigate the nanoscale morphologies of bulk heterojunction blend films comprising poly(3-hexylthiophene) (P3HT) and the methanofullerene derivative phenyl-C61-butyric acid methyl ester (PCBM). DFT provides the information about local system morphology and the electronic properties that are important for device performance. Full-atomistic MD simulations expand the accessible length and time scale to ranges of heterojunction regions. Combination of these methods provides a deeper insight into the relations between structural and electronic properties of polymer-based donor/acceptor materials. Since existing force-fields do not properly reproduce the torsion angle between neighboring thiophene rings, we optimized dihedral angle potential between neighboring thiophene rings and validated the empirical force field PCFF for PCBM and P3HT. Simulations of blended P3HT and PCBM molecules were carried out to study the conformations at the P3HT/PCBM interface which crucial to our understanding of both the morphology evolution of the active layer in photovoltaic devices and charge separation/recombination rules. Since morphology has a direct impact on the electronic properties of the device, DFT studies of the realistic morphologies, based on MD simulations, enables a more accurate prediction of the device performance.