Abstract
First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as [Formula: see text]-type doping alloys.