Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications

DM Huang and R Faller and K Do and AJ Moule, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 526-537 (2010).

DOI: 10.1021/ct900496t

We develop coarse-grained (CG) computer simulation models of poly(3-hexylthiophene) (P3HT) and P3HT/fullerene-C(60) mixtures, in which collections of atoms from a physically accurate atomistic model are mapped onto a smaller number of "superatoms". These CG models allow much larger systems to be simulated for longer durations than is achievable atomistically, making it possible to study in molecular detail the morphology of polymer/fullerene bulk heterojunctions at length and time scales relevant to organic photovoltaic devices. We demonstrate that our CG models, parametrized at two state points, accurately capture the structure of atomistic systems at other points in the mixture phase diagram. Finally, we use our CG models to study the dynamic evolution of the microstructure of a P3HT/C(60) bulk heterojunction in a system approaching the device scale.

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