The Highly Accurate Interatomic Potential of CsPbBr3 Perovskite with Temperature Dependence on the Structure and Thermal Properties

Abstract

CsPbBr3 perovskite has excellent optoelectronic properties and many important application prospects in solar cells, photodetectors, high-energy radiation detectors and other fields. For this kind of perovskite structure, to theoretically predict its macroscopic properties through molecular dynamic (MD) simulations, a highly accurate interatomic potential is first necessary. In this article, a new classical interatomic potential for CsPbBr3 was developed within the framework of the bond-valence (BV) theory. The optimized parameters of the BV model were calculated through first-principle and intelligent optimization algorithms. Calculated lattice parameters and elastic constants for the isobaric–isothermal ensemble (NPT) by our model are in accordance with the experimental data within a reasonable error and have a higher accuracy than the traditional Born–Mayer (BM) model. In our potential model, the temperature dependence of CsPbBr3 structural properties, such as radial distribution functions and interatomic bond lengths, was calculated. Moreover, the temperature-driven phase transition was found, and the phase transition temperature was close to the experimental value. The thermal conductivities of different crystal phases were further calculated, which agreed with the experimental data. All these comparative studies proved that the proposed atomic bond potential is highly accurate, and thus, by using this interatomic potential, the structural stability and mechanical and thermal properties of pure inorganic halide and mixed halide perovskites can be effectively predicted.