Thermoelectric Properties Investigation of Ni/Co Doped ZrCoBi Half-Heusler Alloy

Half-Heusler (HH) thermoelectric (TE) composites have been extensively inspected due to their excellent TE properties in the medium- to high-temperature range. First-principle calculations make it easier to discover or improve more HH compounds. This article presents an ab initio theoretical evaluation of TE properties of Half-Heusler alloy, when doped with Nickel (Ni), using FP-LAPW and the semi classic Boltzmann theory. Thermoelectric parameters were calculated using BoltzTraP code, like Seebeck coefficient ( ), electrical conductivity to relaxation time ratio ( ), electronic thermal conductivity to relaxation time ratio ( ), thermoelectric power factor to relaxation time ratio ( ), and the dimensionless figure-of-merit ( ) in a temperature range of . Calculated Seebeck coefficient reveals that the studied alloys show a tendency to conduct as p-type with balanced TE performance between both charge carriers (holes and electrons). A high electronic thermal conductivity value is found, which predicts a potential use in heat sink applications for the investigated alloys. Obtained results, such as a high thermoelectric power factor and , postulate that alloys could have potential thermoelectric applications.