First Principles Calculations of New Half Heusler Semi-Conductor: Green Energy Application

The half Heusler is a prominent material in Solar's cells research. This paper provides a theoretical investigation to new half Heusler compound TaXPt (X= Tl, In and Ga), within ab-initio calculation implemented in Wien-2K code bases on the FP-LAPW “Full Potential linearized augmented plane wave” method combined to GGA-PBE exchange-correlation functional “the Perdew-BurkeErzerhof generalized gradient approximation”. Additionally, to improve the band structure and optical properties of the concerning compounds the Tran-Blaha modified Becke-Johnson potential was implemented. The TaXPt (X= Tl, In and Ga) have a direct band gap. In visible spectra, the absorption coefficients were approximatively 118.68, suggesting significant opportunities for solar cells applications, various optoelectronic devices. Moreover, these compounds are promising for green energy applications such as the UV absorbers since the absorption coefficient maximum attends in UV spectra. The compounds reveal outstanding absorption capacities in the visible and ultraviolet (UV) spectra, characterized by low reflectivity and tiniest energy loss, which are crucial for high-efficiency solar cells. These features suggest that TaXPt half-Heusler compounds are promising candidates for next-generation photovoltaic materials, supplying an ideal electronic structure and exceptional optical performance.