Here I am going to report our recent research progress on the simulations of different functional materials by combining multi-scale simulation methods. By combining atomistic simulation and meso-scale simulations, we are able to predict the morphology of the active layer of polymer solar cell, which is critical for its performance. Our approach successfully predicts the parameters influencing the morphology, including the composition ratio, temperature, and the parameters not available from experiments, such as the Flory-Huggins parameters, etc. The new method provides a useful filter for designing new high efficient and stable BHJ polymer solar cells. We collaborate with experimental groups and successfully obtain high performance OPV devices.We use DFT and related methods to study structure and bandgap engineering of nano materials, which includes TiO2, ZnO, graphene, quantum dots etc. By using large scale atomistic simulation, we successfully investigate the interaction between nanomaterials and proteins, which is critical for rational design of these nanomaterials for bio-applications.

Multi-scale simulations of functional materials

248th National Meeting (2014)

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