Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the final strength of the modeled atomic structures and the Young's modulus

Abstract

The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software is used to do molecular dynamics simulations, which entail modeling atom behavior over time using interatomic potentials. This approach is used to calculate perovskite structures' mechanical characteristics. For testing purposes, stress-strain curves are completed in the X, Y, and Z directions to represent the material's reaction to applied stress in terms of strain. The simulated structures are deformed inside the computational experiments using the loads and deform approaches command to get the stress-strain curves. The mechanical data of the structures may be retrieved by producing a deformation. These stress-strain curves are then compared in three axes of X, Y, and Z for XSnO3 (X= Cs, Rb, and K) at varied temperature and pressure settings. Finally, we applied this material to solar cell devices to find the performance of perovskite materials and calculated the efficiency.