Simulation of ion demixing in halide perovskites using Cahn-Hilliard equation

Abstract

Light-induced ion demixing in mixed-halide perovskites is simulated numerically using the phenomenological Cahn-Hilliard equation. In the model we consider the energy of local elastic deformation as well as the contribution of free carriers, assuming both the polaron and the bandgap-fluctuation models. The simulation shows that elastic deformation suppresses the demixing while free carriers promote it, however both effects lead to different ion distributions. The free-carrier-induced demixing appears only for larger starting random fluctuations of the ion concentration.