Organic halide perovskites are the most emerging and intriguing material for solar power conversion. The inclusion of halide atoms and organic molecules in the perovskite structure has been a turning point in progressing the solar cell power conversion efficiency from 3% up to a value of 25.5%. Most of these rapid advances are due to changes in the preparation conditions and the connection to the underlying processes at the atomic level is basically missing. Computer simulation can in principle elucidate the atomistic mechanisms behind these phenomena but the systems involved are highly complex involving multiple species and high activation barriers. Improving the efficiency of perovskite solar cells is the main goal of our research, with a particular attention to surface stabilization, crystallization and optimization of the organic Pb and Sn based perovskites solar cells.
