Structural, electronic and thermoelectric performance of narrow gap LuNiSb half Heusler compound: Potential thermoelectric material

We report the band structure calculations of rare earth based half Heusler LuNiSb compound for thermoelectric performance. A narrow energy gap of 0.227 eV is opened using TB-mBJ approximation. The value of Seebeck coefficient 288 (IVK -1) at room temperature using mBJ scheme is quite large as compared to the experiment as well as well known thermoelectric material PbTe at same temperature. The observed highest value (6.1 ? 10 10 Wm -1 K -2 s -1) at 647 K is close to our calculated value 9.93 ? 10 10 Wm -1 K -2 s -1 at 650 K using GGA + U approximations. We found the Lu-4 f flat bands lie in conduction band along ?? X direction are mainly responsible for maximum peaks of Power factor. The high value 0.804 of ZT and value of other thermoelectric parameters indicate that LuNiSb would be a favourable material for room temperature thermo electric applications.

Automated summary

LuNiSb, a rare earth based half Heusler material, exhibits excellent thermoelectric performance at room temperature with high Seebeck coefficient. The flat bands of Lu-4 f, along ?? X direction in the conduction band, are crucial for the high power factor observed. The calculated ZT value and other thermoelectric parameters indicate LuNiSb's suitability for room temperature thermoelectric applications.