Develop a molecular dynamics approach to simulate the single-/multi-layer CsGeX3 (X = I, Cl, and Br) perovskite stress-strain structure at different temperatures and pressures for solar cell in building energy management

In this study, the mechanical characteristics of single-/multi-layer CsGeX3 (X = I, Cl, and Br) were analyzed employing a software application known as LAMMPS. In the simulation, making use of the LAMMPS calculation code serves as the foundation for determining the various mechanical characteristics. A two-axis test is applied to the simulated samples in this calculation code, the Young's modulus as well as the strain-stress curve of atomic structures are reported. The maximum stress (ultimate strength) for single-/multi-layer CsGeX3 (X = Br, I, and Cl) structure obtained with applying load in the X and Y directions. Molecular dynamics simulation using the LAMMPS software revealed that this atomic structure had the required mechanical characteristics to manufacture perovskite solar cells. For CsGeX3, here estimated the final strength, Elastic constants, Poisson's ratio, shear modulus, Young's modulus, and bulk modulus of the simulated atomic structures. The great precision of this simulation study was shown by the fact that the computed values for Poisson ratio and Young's modulus closely matched the previously reported experimental results. This theoretical work thus significantly addresses the existing needs on the subject of prolonging the durability of devices that produce and use perovskites. © 2022 Elsevier Ltd