First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

Highlights: • We suggested that Magnesium Hafnium Sulfide (MgHfS₃) is a stable chalcogenide perovskite material for photovoltaic applications. • The band structure analysis shows that the compound is a direct band gap material with a value of 1.43 eV; making it a good absorber material for photovoltaic applications. • The calculated optical absorbance is in the order of 10⁸ cm⁻¹, with matching wavelength of 540 nm within the visible region. • The refractive index and reflectivity of the material showed a better value than Silicon, GaAs and BaZrS₃. Thus, the evolution of new chalcogenide perovskite material. The development of a non-toxic, efficient, cheap, and emerging class of semiconductor as solar absorber is vital for photovoltaic applications. The first-principle calculation method, based on the density functional theory (DFT) and the plane-wave method as implemented in the Quantum Espresso package has been used to obtain the structural, electronic, and optical properties of MgHfS₃. From analysis, the band structure shows that the material has a direct band-gap with a value of 1.43 eV, which is in close agreement with the estimates of refractive index, reflectivity and extinction coefficient. A strong optical absorption coefficient of the order of 10⁸ cm⁻¹ with wavelength of 540 nm in the visible region was predicted, reflectivity of 0.52, refractive index of 4.3 and extinction coefficient of 4.7 shows the optical potential of the compound when compared to other chalcogenide and halide perovskites. Hence, an attractive non-toxic, stable, and cost-effective material for photovoltaic application.