期刊
PHYSICA B-CONDENSED MATTER
卷 610, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physb.2021.412823
关键词
Band structure; Thermoelectric properties; GGA plus U; mBJ approximation; Seeback coefficient; LuNiSb compound
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.
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.
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