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 (μVK ⁻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 Γ– 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.

我们报告了基于稀土的半赫斯勒LuNiSb化合物热电性能的能带结构计算。使用TB-mBJ近似可打开0.227 eV的窄能隙。与实验以及相同温度下的众所周知的热电材料PbTe相比，使用mBJ方案在室温下的塞贝克系数288（μVK ^-1）的值非常大。使用GGA + U近似，在647 K时观察到的最大值（6.1×10 ¹⁰ Wm ^-1  K ^-2  s ^-1）接近我们在650 K时计算得出的值9.93×10 ¹⁰ Wm ^-1  K ^-2  s ^-1。我们发现了Lu-4 f沿Γ– X方向位于导带中的平坦带主要负责功率因数的最大峰值。Z T的高值0.804和其他热电参数的值表明LuNiSb将是室温热电应用的理想材料。