Molecular dynamics study of perovskite structures with modified interatomic interaction potentials

Abstract

The structure of compounds with the perovskite structure ABX₃ (A and B are cations, X are anions O^2—, F^—, Cl^—, Br^—, and I^—), which are widely used in engineering due to unique electrical, optical, and photovoltaic properties, has been considered. Hybrid organic—inorganic halide perovskites important for photovoltaics of a new generation are worth mentioning; they contain cations of organic nitrogen bases as monovalent cations. A molecular dynamics (MD) study of the CaTiO₃ base structure (Ca²⁺, Ti⁴⁺, and O^2—) has been performed in order to develop the methodology of computer simulation and optimization of the shape and parameters of atomic potentials for perovskite systems.