THERMOELECTRIC PROPERTIES INVESTIGATION OF Ni/Co DOPED ZrCoBi HALF-HEUSLER ALLOY

Half-Heusler (HH) thermoelectric (TE) composites have been intensively 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 Zr ������������Bi 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 (S), electrical conductivity to relaxation time ratio (& sigma;/& tau;), electronic thermal conductivity to relaxation time ratio (& kappa;ୣ/& tau;), thermoelectric power factor to relaxation time ratio (S ଶ& sigma;/& tau;), and the dimensionless figure-of-merit (ZT) in a temperature range of 0 - 500 K. 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 ZT approximately equal to 1, postulate that ZrCo ଵି୶Ni ୶Bi alloys could have potential thermoelectric applications.