The effects of cobalt substitution at the Fe-site on the crystal structure, electronic structure and thermoelectric (TE) properties of half-Heusler (HH) V(Fe1−xCox)Sb compounds are investigated. Crystal structural analysis using powder X-ray diffraction clarified that all compounds have deficient HH structures (Huang et al., Chem. Mater., 32, 5173-5181, 2020). With Co-substitution at the Fe 4c sites, defects are observed in the V 4a and Fe 4c sites, and a small amount of Fe atoms enter into 4d sites, which is normally vacant in an ideal HH structure. The deficient HH structures of the V(Fe1−xCox)Sb compounds are supported by electronic structural analysis using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA). All compounds exhibit n-type behaviour in both calculations and experiments with deficient HH structures. The absolute value of the Seebeck coefficient |S|, decreases with an increase in the cobalt content x. The tendency of the experimental |S| value to decrease corresponds well with the |S| determined by KKR-CPA calculations. Cobalt substitution acts as an electron dopant that effectively tunes the carrier concentration. The optimised carrier concentration of 2.1×1020 cm−3 leads to the highest power factor of 5.7×10−3 W/K2m at room temperature for the V(Fe0.99Co0.01)Sb compound. The V(Fe1−xCox)Sb compounds are thus potential candidates as n-type TE materials for power generation near room temperature.
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