An Insight into the Electronic, Optical and Transport Properties of a Half Heusler Alloy: NiVSi

Abstract

The half-Heusler alloy NiVSi is investigated theoretically by using first-principles calculations based on the density functional theory (DFT). For a better description of the electronic properties, the TB-mBJ potential is used for exchange-correlation potential. The structural, electronic, magnetic, optical and thermoelectric properties was calculated by WIEN2k software. The negative cohesive and formation energies found reveal that the NiVSi is thermodynamically stable. Electronically, the NiVSi is a half-metal with an indirect band gap of 0.73 eV in the spin-down channel whereas the spin up channel is metallic. The total magnetic moment is of 1. Optically, the obtained high absorption coefficient in ultraviolet wavelength range, make the NiVSi useful as effective ultraviolet absorber. Thermoelectrically, a high figure of merit in the p- and n-type region was obtained, what makes this compound very functional for thermoelectric applications. The generation of a fully spin-polarized current make this compound unsuitable for spintronic applications at room temperature, a doping may be a satisfactory solution to improve this property.