Electronic, optical and transport properties of perovskite BaZrS3 compound doped with Se for photovoltaic applications

The chalcogenide perovskite BaZrS3 compound has a huge scientist interest recently due to their properties, and it is known as a new generation of photovoltaic semiconductor, with a specific gap value which is a major element who influences on the efficiency of panels. In this work, the electronic, optical and transport properties of perovskite BaZrS3-xSex compound doped with different concentrations of Se (x = 0%, 10%, 15% and 20%) are investigated using the density functional theory (DFT). It is found that the band gap values decreases by increasing the doping concentrations from 1.59 eV (for 0% of Se) to 1.35 eV (for 20% of Se). In addition, the optical properties indicate that the perovskite BaZrS3 is a good absorber. Also, from the transport proprieties we observed that the BaZrS3-xSex compound is a p-type material. These results show that the BaZrS3 compound doped with Se is a good candidate for photovoltaics applications.