Atomistic modeling of Iodine diffusion in halide perovskite

Abstract

The exponential growth in electronic devices have created enormous interest in compact , light weight energy storage materials . In this present work atomistic modelling is performed on a perovskite material. Basically perovskite have an advantage of low temperature fabrication and shows better structural stability and cyclability. Computational modeling can be a powerful tool to study behaviour of materials at the molecular level. In this work the atomistic modeling technique is adopted to simulate a paerovskite material and structure optimization is obtained when the most accurate force field is applied on the structure. Different diffusing species within the material are studied. Vacancy assisted diffusion of Iodine is performed and studied in a simulated cell. Nudged Elastic Band (NEB) method is adopted to find the transition states and migration paths which is used to calculate the activation barrier for Iodine species . All simulations have been performed on General Utility Lattice Program (GULP) whereas the results obtained are matched with the already existing literature wherever necessary.