Theoretical Analysis of Bulk Structure and Carrier Generation for Organic Thin-Film Solar Cells by Method of Combining MD Simulations and QM Calculations

抄録

Organic thin-film solar cells attract rising attention as a next generation materials. However, a detailed bulk structure is not understood. In this calculation, we applied the method combining MD simulations and QM calculations. For C₆₀ and H₂PC, and PCBM and P3HT mixture, the bulk structure was clarified by MD simulations. It was observed that P3HT coiled PCBM molecule. The career generation mechanisms were confirmed by B3LYP/3-21G^* level QM calculations with TD-DFT method to extracted structures obtained from MD simulations. It was explained that p-type donor molecules were excited by visible light and then an electron moves from acceptor to a hole of donor molecules.