Determination of the structural and optoelectronic properties of InTe cubic monochalcogenide using the WIEN2k code for its application in photovoltaics

The present study aims to investigate the structural and optoelectronic properties of the InTe cubic monochalcogenide for its application in the field of photovoltaics as a solar reflector, owing to its high optical reflectivity in the visible and ultraviolet range. We focused on this material due to its limited exploration in the literature. These studies were conducted using density functional theory (DFT), employing the WIEN2k software and the full-potential linearized augmented plane wave (FP-LAPW) method. The Local Density Approximation (LDA) was used as an approximation for considering the electron exchange–correlation energy. We optimized the volume to obtain the optimized cell structure based on the minimum energy criterion, which will be used in subsequent calculations. The calculated structural parameters closely align with experimental values. The band structure and density of states (DOS) calculations indicate that the InTe cubic monochalcogenide is metallic, with a total density (TDOS) at the Fermi level of approximately 1.2 states/eV. Optical properties were also calculated for radiations up to 14 eV. The results suggest that this material could be employed as an efficient solar reflector to mitigate heating effects from solar radiation, thereby improving the efficiency of photovoltaic installations through the judicious use of InTe reflective material.