Exploring the Mn doped BaTe alloy for spintronics and energy harvesting applications

Abstract

Abstract In the present study, the ferromagnetic semiconductor behavior of Mn doped BaTe is reported along with their physical properties. The calculations are done by full potential linearized augmented plane wave (FP-LAPW) approach within spin-polarized density functional theory (SP-DFT). Formation energies were computed to satisfy the stability of reported alloys. The spin-polarization is included in the calculations to study the electronic (band structure (BS), density of states (DOS)) and magnetic characteristics. Ba1−xMnxTe elucidates the magnetic semiconductor nature with direct band gap (Eg) in both spin channels while indirect Eg (1.66 eV) is observed for pure BaTe compound. Stable ferromagnetic (FM) states are vindicated owing to the p-d hybridization which are contributors in inducing magnetic moments (μ B) at interstitial and non-magnetic sites. The optical parameters (reflectivity, absorption coefficient, refraction, optical conductivity and dielectric function) were computed within an energy range of 0–10 eV. Thermoelectric (TE) features are also figured using Boltaz-Trap code in terms of thermal and electrical conductivity, figure of merit, Seebeck coefficient and power factor. The analysis of optical parameters suggests that the considered alloys is active within visible to UV-range, having potential applications in optoelectronic, photovoltaic and thermoelectric applications.