Enhancing the Photovoltaic Performance through Mg3AsBr3 Perovskite using Interface Engineering

Mg3AsBr3 is a material with great potential for solar cell applications owing to its unique features that enable efficient and affordable performance. Using density functional theory (DFT) with the Generalized Gradient Approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) functionals, combined with the Linear Combination of Atomic Orbitals (LCAO) computational approach, Mg3AsBr3 is identified as an indirect bandgap material. Its bandgap, calculated using the GGA functional, is 1.485 eV. Optical analysis studies established that the absorption band for the material lies in the visible range from 382 to 774 nm. At 382 nm, the real values of the dielectric constant is reported as 3.3, and the optical conductivity is found as 665 A V–1 cm–1. We explored the potential of Mg3AsBr3 as an absorbing layer for solar energy conversion and other optoelectronic applications through solar cell simulations conducted using the ContourPV 1D simulator and established that an impressive efficiency of 27.7%.