First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds

Abstract

In this study, we investigated the structural, elastic, electronic, and thermodynamic properties of NbCoSn and VRhSn HH compounds using the first-principles calculations as implemented in the density functional theory (DFT). The computed lattice constants of NbCoSn and VRhSn compounds were found to be consistent with the available theoretical as well as the experimental data. The compounds are mechanically stable since their elastic constants satisfy the Born-Huang criteria for cubic system stability. Due to the absence of imaginary phonons, NbCoSn is dynamically stable, whereas VRhSn is unstable. NbCoSn is harder than VRhSn HH because it has a higher Vicker’s hardness and shear modulus. Both compounds feature band gaps, indicating that they are semiconductors. When compared to NbCoSn HH compound, VRhSn has a narrow band gap. Furthermore, thermodynamic properties are computed and thoroughly explored. As a result of the findings, NbCoSn and VRhSn HH compounds are viable thermoelectric materials; however, doping and alloying could be employed to enhance the stability of VRhSn HH compound.