Molecular dynamics study of perovskite structures with modified interatomic interaction potentials

摘要

The structure of compounds with the perovskite structure ABX(3) (A and B are cations, X are anions O2-, 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 O2-) 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.