Monte-Carlo Study of Ion-Sputtering Parameters and Ab-Initio Calculations of Selected Perovskites for Solar-Powered Electricity

Abstract

Attributable to efficiencies as high as 25.2%, organic inorganic hybrid perovskite has become the quickest developing solartechnology, rivalling the conventional photovoltaic technology. Although, they are unique and remarkable, stability concern and toxic behaviour of perovskites impedemass production. With this impetusofrealizing a non-toxic perovskite, a new approach was proposed by performing Monte Carlo simulations. In this paper, this approach was further studied with an First principlesinvestigations using the plane-wave pseudopotential method within the density functional theory (DFT) as employed in Quantum ESPRESSO (QE) software package. Mechanical and electronic properties of CH3NH3PbBr3, CH3NH3SnBr3, CH3NH3SnI3, and CH3NH3PbI3, perovskites were investigated. Lattice constants were calculated to understand the mechanical properties, while band gaps were calculated to shed more light on their electronic properties. Our resultswere compared with the experimental and theoretical values and found a good agreement between them. These indicated that the two materials were remarkably similar and that Sn was a good substitute for Pb in solar cell perovskite materials.