Abstract
We present a theoretical investigation on the electronic structures and the thermoelectric properties of doped ZrCoBi half-Heusler compound using a combination of density functional theory calculations, semi classical Boltzmann transport theory and deformation potential theory. The effect of doping is described by a combination of rigid band approximation (RBA) and a model that explicitly includes the dopant atom within the lattice of ZrCoBi. The results demonstrate a high power factor with considerable n- and p-doping concentrations at high temperatures. Our findings further reveal that the electronic transport coefficients of ZrCo0.75M0.25Bi (M = Ni, Pd, Pt) are comparable because of their identical electronic structures. At 900 K, a high figure of merit (ZT) of ~ 0.35, ~ 0.38, and ~ 0.40 are obtained for ZrCo0.75Ni0.25Bi, ZrCo0.75Pd0.25Bi and ZrCo0.75Pt0.25Bi respectively.
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