A DFT study of FeVBi, a half Heusler alloy as a potential thermoelectric material

We explored the thermoelectric potential of bismuth-based 18-valence electron count (VEC) half-Heusler alloy, FeVBi using first-principles calculations. Our motivation stems from the anticipated lower thermal conductivity of these Bi materials and the recent discovery of promising thermoelectric properties in CoZrBi-based compounds. Notably, our calculations reveal the electronic bands and density of states that can be helpful in understanding the high power factor value of this systemcompared to the reported p-type CoTiSb. Based on their electronic properties, we suggest that doping at the Bi site could further enhance the power factor value. Overall, our findings highlight bismuth-based ternary compound as a promising candidate for high thermoelectric efficiency.