Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys

We use the density functional theory along with the Boltzmann transport theory to calculate the structural, electronic, elastic and thermoelectric properties of ZrRhBi half-Heusler alloy. The band structure and the density of states calculations revealed ZrRhBi as a narrow, indirect bandgap semiconductor materials with an energy gap of 0.79 eV. The Stability of ZrRhBi in the cubic phase was determined through the following elastic and mechanical criteria C 11 > 0, C 44 > 0, C 11 > C12, (C 11 + 2C 12 ) > 0. Furthermore, considering the B/G ratio condition, we report ZrRhBi to be a ductile material. From the calculated thermoelectric properties such as Seebeck Coefficient and the power factor, we conclude that ZrRhBi possesses thermolectric trait that can perform optimally at 1e22 carrier concentration.