Theoretical Investigations on the Electronic and Optical Properties of Na-doped CH3NH3PbI3 Perovskite

The development of important materials for photovoltaic applications is rapidly advancing, particularly in the field of perovskite materials. This study investigates the optical and electronic characteristics of CH 3 NH 3 Pb I3 and analyzes the influence of doping in perovskite CH 3 NH 3 Pb I3 with different concentrations of sodium ions Na+. In this study, we employed Density Functional Theory to assess the optical and electronic properties of both pure and Na+ ion-doped CH 3 NH 3 Pb I3, with Na+ concentrations of 12.5 %, 25 %, and 37.5 %. The bandgap energy of pure CH 3 NH 3 Pb I3 rises from 1.205 eV to 1.573 eV as the concentration of Na+ ions increases from 0 % to 37.5 %, respectively. Doping with Na+ ions leads to an increase in the absorption coefficient of pristine CH 3 NH 3 Pb I3 perovskite in both UV and visible ranges. Doping likewise affects the density of states, dielectric function, and the refractive index of CH 3 NH 3 Pb I3 material. These findings offer vital insights into modulating the electronic and optical characteristics of CH 3 NH 3 Pb I3 through Na+ ion doping.