Simulations of lead-free organic-inorganic perovskites under tensile/compressive loads and different force fields

Organic-inorganic perovskites provide a favourable material system for photon and force-driven electronic systems. Lead-free methylammonium perovskite has the advantage, being an eco-friendly and simple material that can be used directly in smart and wearable electronic textile systems. However, its usage in wearables risks it being worn off and collapsing in a short time. This research assessed the resistance of lead-free methylammonium perovskite (CH3NH3SnI3) to mechanical impacts by employing Large-scale Atomic/Molecular Massively Parallel Simulator molecular dynamics theories. To show the effect, stress-strain behaviour and Young's moduli of CH3NH3SnI3 were simulated by considering its molecular lattice. First, a two-axis (planar) model simulates stress and strain. Further computations were then performed to obtain the Poisson ratio, shear modulus, torsional modulus, and Pugh's ratio. This simulation's output renders a theoretical framework for the design and engineering of long-lasting wearable photon, and force-driven electronic and wearable devices based on CH3NH3SnI3.