Based on first-principles calculations and semi-classical Boltzmann transport theory, the electronic structures and thermoelectric properties of half-Heusler compound Zr doping on the TiPdSn have been investigated, the Ti_1-xZr_xPdSn is found to be a narrow-gap direct semiconductor. The predicted maximum ZT values of p-type Ti_1-xZr_xPdSn is 2.43 at 1100K, which suggest that p-type Ti_1-xZr_xPdSn semiconductor has potential applications in the future.

中文翻译：

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掺杂Zr的TiPdSn半霍斯勒化合物的结构和热电性质的第一性原理计算

基于第一性原理计算和半经典玻尔兹曼输运理论，研究了半霍斯勒化合物Zr掺杂在TiPdSn上的电子结构和热电性能，发现Ti _1-x Zr _x PdSn是窄间隙直接半导体。p型Ti _1-x Zr _x PdSn的最大预测ZT值为1100K，为2.43，这表明p型Ti _1-x Zr _x PdSn半导体在未来具有潜在的应用前景。