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Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics.

We developed a model system for blend polymers with electron-donating and -accepting compounds. It is found that the optimal energy conversion efficiency can be achieved when the feature size is around 10 nm. The first reaction method is used to describe the key processes (e.g., the generation, the diffusion, the dissociation at the interface for the excitons, the drift, the injection from the electrodes, and the collection by the electrodes for the charge carries) in the organic solar cell by the dynamic Monte Carlo simulation. Our simulations indicate that a 5% power conversion efficiency (PCE) is reachable with an optimum combination of charge mobility and morphology. The parameters used in this model study correspond to a blend of novel polymers (bis(thienylenevinylene)-substituted polythiophene and poly(perylene diimide-alt-dithienothiophene)), which features a broad absorption and a high mobility. The I-V curves are well-reproduced by our simulations, and the PCE for the polymer blend can reach up to 2.2%, which is higher than the experimental value (>1%), one of the best available experimental results up to now for the all-polymer solar cells. In addition, the dependency of PCE on the charge mobility and the material structure are also investigated.