Enhancement of the Thermoelectricity in Half‐Heusler TaRuAs by Substitutional Doping
Ghaith Nadhreen·Udo Schwingenschlögl·Ridwan A. Ahmed·Y.S. Wudil·Mohammed Ashraf Gondal·Abduljabar Al‐Sayoud
ABSTRACT The electronic structure and thermoelectric response of the half‐Heusler compound TaRuAs are studied based on density functional theory, deformation potential theory, and Boltzmann transport theory. The effects of doping are elucidated adopting both the rigid band approximation and supercells that explicitly include the dopant atoms. Our results reveal that TaRuAs has a bandgap of 0.3 eV. The optimal doping concentrations to achieve the highest power factor at 900 K are found to be 2 ×