Molecular-dynamics modeling of structural stability of MAPbX3 (X=I-, CL-, BR-) as solar cells elements

Abstract

The methods for forming hybrid organo-inorganic perovskite structures in the form of thin films and their stability are studied. The molecular-dynamics (MD) simulation approach was used to conduct theoretical analyses of materials based on the hybrid organo-inorganic perovskites MAPbX3. The classical perovskite structures based on CaTiO3 are considered the basic structure to refine the methodology of computer simulation and optimize the shape and parameters of the interaction of atomic potentials. Series of MD calculations with various model concepts, and models of flexible and rigid coupling of perovskites, the heating process's influence on the structure has been analyzed in a wide range.