Influence of intrinsic defects on the structure and dynamics of the mixed Pb–Sn perovskite: first-principles DFT and NAMD simulations

The mixed tin (Sn) and lead (Pb) perovskite compositions have shown great potential in perovskite photovoltaic devices due to the significantly enhanced material stability and prolonged carrier lifetime, compared to the pure Sn halide perovskites.