Thermoelectric Properties of NbCoNixSn (x = 0–1)

The half-Heusler (HH) compound NbCoSn, with 18 valence electrons, is a promising thermoelectric (TE) material due to its favourable electrical properties and excellent thermal and chemical stability. Enhancing its TE performance typically involves doping and microstructure engineering. In this study, Ni was introduced into NbCoSn to form NbCoNi_xSn (x = 0-1), and the effects of Ni content on the microstructure and TE properties were systematically investigated. At low doping levels (x ≤ 0.05), Ni occupies interstitial sites, forming NbCoNi_xSn solid solutions. At higher concentrations (x > 0.05), full-Heusler (FH) secondary phases emerge, resulting in HH-FH composites. The introduction of Co/Ni interstitials enhances TE performance by creating in-gap electronic states and increasing phonon scattering through point defects. A clear structural transition from HH to FH phases is observed with increasing Ni content. The highest figure of merit, <i>ZT</i> ≈ 0.52 at 975 K, was obtained for NbCoNi_0.05Sn, comparable to the best values reported for this system.