Investigation of the photovoltaic properties of BaHf1-xZrxS3 (x≤1 Chalcogenide perovskite using first Principles calculations

Abstract Electronic, optical, and photovoltaic properties of BaHf1-xZrxS3 (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys were evaluated by using first Principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. The band structure calculations reveal that these compounds exhibit semiconductor behavior with a small band gap (Eg