Abstract
In this study, using density functional and Boltzmann transport theories, we systematically investigated the effects of tensile and compressive strains on the elastic properties, phonon dispersion relation, electronic structure, and transport properties of the half-Heusler compound BiBaK. We calculated the elastic constants and phonon dispersion curves for BiBaK, which demonstrated its mechanical and thermodynamic stability, respectively, under different isotropic strains. Further, calculations showed that the electronic structure and energy bandgap of BiBaK changed with the application of isotropic strain. A high power factor and low thermal conductivity are key to improving the performance of thermoelectric materials. The figure of merit of BiBaK is 0.6 when it is unstrained and reaches a maximum value of 0.93 at -9% compressive strain and a temperature of 1200 K, indicating that under isotropic compressive strain, BiBaK compounds are efficient thermoelectric materials for high-temperature applications.