Theoretical investigation of the mechanical properties of single- and multi-layer CH3NH3XI3 (X = Pb, Sn, Mn) perovskites at various temperatures and pressures

AbstractThe mechanical qualities of single – and multi-layer CH3NH3XI3 (X = Pb, Sn, Mn) perovskite structures have been computed using the LAMMPS programme via the molecular dynamics' method. The LAMMPS analysis code is the keystone for computing mechanical characteristics in simulations. The stress–strain curves of the simulated atomic structures are offered for tests in the X and Y directions. The stress–strain curves were significantly computed by employing the loading technique and the deform command during the computational tests. Mechanical data was retrieved by inducing deformation in the simulated structures. The stress–strain curves for the single – (SL) and the multi-layer (ML) CH3NH3XI3 at various temperature and pressure values in the X and Y directions were also produced and compared, after applying a maximum stress (ultimate strength) using a load. Molecular dynamics (MD) simulations using LAMMPS software showed that layered perovskite materials possess high flexibility compared to the non-layered perovskite materials, which is essential in perovskite solar cells. The studied atomic structures thus provided the significant mechanical properties for designing proficient perovskite solar cells via the MD simulation.KEYWORDS: CH3NH3XI3molecular dynamicsstress–strainultimate strength Disclosure statementNo potential conflict of interest was reported by the author(s).