Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations

Abstract This study presents a comprehensive density functional theory (DFT) examination of CoHfSb and RhHfSb Heusler alloys, elucidating their structural, electronic, and thermoelectric properties. Utilizing Quantum ESPRESSO and Thermo_pw, optimized lattice constants reveal a semiconducting nature with computed band gap energies of 0.78 eV (CoHfSb) and 0.81 eV (RhHfSb). Exceptional thermoelectric performance is demonstrated through Figures of Merit (ZT) values: 0.74 (n-type) and 0.99 (p-type) for CoHfSb, and 0.78 (n-type) and 0.99 (p-type) for RhHfSb. Indirect band gaps are confirmed by non-aligned valence and conduction band edges. These findings underscore the significant potential of CoHfSb and RhHfSb for efficient thermoelectric applications, particularly in energy harvesting and power generation.