Probing the effects of atomic position changes on the structural, electronic, and thermoelectric properties of alpha phase of half-Heusler ZrPtPb compound: A first-principles study

Abstract

The structural and electronic responses of two α-phases of ZrPtPb compound were considered by employing Perdew-Burke-Ernzehof-Projected - Augmented-Wave (PBE-PAW) Generalized Gradient Approximation(GGA) based on Density Functional Theory as exchange correlation function found in Quantum Espresso code. The thermoelectric properties of ZrPtPb were investigated to evaluate its suitability for high-temperature energy conversion applications through semi-classical Boltzmann Transport equations. The study examined the Seebeck coefficient, electrical conductivity, power factor, and figure of merit (ZT) for both p-type and n-type configurations. The results indicate that p-type ZrPtPb exhibits superior thermoelectric performance, with a Seebeck coefficient reaching 6.65 µV/K at 800K and a peak power factor of 6.57 × 1010W/msK². The figure of merit (ZT) for the p-type material consistently exceeds 1, with a maximum value of 6.52 at 800K, confirming its strong potential for waste heat recovery. This study also reported a high electronic fitness function (EFF) of 0.92194 × 10-19 W⁵/³ms⁻¹/³K⁻² at 800K, further supporting the efficiency of hole conduction over electron conduction in ZrPtPb. The alignment of these trends suggests that the material’s thermoelectric properties are robust and reproducible. With its increasing efficiency at higher temperatures, ZrPtPb remains a strong candidate for advanced thermoelectric applications. Further optimization of doping concentrations and microstructural properties could enhance its performance, positioning it as a leading material for sustainable energy conversion technologies.