Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential.

The CsPbI3 perovskite is a promising candidate for photovoltaic applications, for which several critical phase transitions govern both its efficiency and stability. Large-scale molecular dynamics simulations are valuable in understanding the microscopic mechanisms of these transitions, in which the accuracy of the simulation heavily depends on the empirical potential. This study parameterizes two efficient and stable empirical potentials for the CsPbI3 perovskite. In these two empirical potentials, the short-ranged repulsive interaction is described by the Lennard-Jones model or the Buckingham model, while the long-ranged Coulomb interaction is summed by the damped shifted force method. Our molecular dynamics simulations show that these two empirical potentials accurately capture the γ ↔ β ↔ α and δ → α phase transitions for the CsPbI3 perovskite. Furthermore, they are up to two orders of magnitude more efficient than previous empirical models, owing to the high efficiency of the damped shifted force truncation treatment for the Coulomb interaction.