The stability of CsPb(BrxCl1− x)3 all-inorganic mixed halide perovskites

The use of mixed halide perovskites in the preparation of blue light-emitting diodes (LEDs) is considered to be the most effective and direct approach. However, the introduction of chlorine (Cl) element might raise stability issues in the system and lead to low efficiency, thereby impeding the development of deep blue light-emitting diodes with high efficiency and stability. Determining the alloy concentration and the atomic distribution of bromine–chlorine (Br–Cl) mixed systems is essential for further application of deep blue light-emitting diodes. In this work, we have systematically investigated the stability of bromine–chlorine (Br–Cl) mixed alloy systems in various substitution configurations using high-throughput theoretical calculations. Based on this, we have examined the relationship between configuration stability and three aspects: the type of octahedra, the orientation of the octahedra and the Pb–X–Pb distortion angle in the configuration.