Investigation of MgHfX3 (X = S, Se) Chalcogenide Perovskites: Findings on Structural, Electronic, and Optical Properties for Photovoltaic Applications

Due to their various qualities and their potential use in optoelectronic, thermoelectric and photovoltaic systems, chalcogenide perovskites materials have received much attention. Using a computational approach as per DFT (density functional theory), studying structural, optical, electronic properties of MgHfX3(X = S, Se) chalcogenides has been carried out. The optimized volume, bulk modulus along with lattice parameters is calculated to evaluate stability of these compounds. Electronic characteristics such as density of states or band structure reveal their band gap tunability and semiconducting behavior. To examine their potential in photovoltaic utilizations, optical characteristics comprising refractive index, dielectric functions, absorption coefficients, optical conductivity are determined. From analysis of all these properties, it is showed these materials possess high absorption coefficient and direct band gap which is appropriate for photovoltaic utilizations.