Jiang Quanwei, Wan Rundong, Zhang Zhengfu, Lei Ying, Tian Guocai
Department of Materials Science and Technology, Kunming University of Science and Technology, Kunming 650093, People's Republic of China.
School of Metallurgy Engineering, Anhui University of Technology, Ma'anshan 243002, People's Republic of China.
J Phys Condens Matter. 2021 Sep 1;33(46). doi: 10.1088/1361-648X/ac1e48.
Half-Heusler compounds have distinguished themselves as outstanding thermoelectric materials on account of high temperature stability and large thermopower. However, the dimensionless figure of merit of traditional half-Heusler alloys remains low. In this study, we investigate the thermoelectric performance of novel ZrPb (= Ni, Pd, and Pt) ternary compounds by semi-classical Boltzmann transport theory combining with deformation potential. The n-type ZrNiPb and ZrPtPb exhibits obviously largevalues of 1.71 around 650 K and 1.75 around 1200 K, with 1.17 × 10 cmand 3.43 × 10 cm, respectively. The electron and phonon structure calculations demonstrate that for the n-type ZrPb (= Ni, Pd, and Pt) compounds, doping at Pb site can not only modify the carrier concentrations but also significantly decrease the lattice thermal conductivity. These investigations are expected to be beneficial to the exploration of novel highthermoelectric materials.
半赫斯勒化合物因其高温稳定性和大热电势而成为杰出的热电材料。然而，传统半赫斯勒合金的无量纲优值仍然较低。在本研究中，我们通过结合形变势的半经典玻尔兹曼输运理论研究了新型ZrPb（=Ni、Pd和Pt）三元化合物的热电性能。n型ZrNiPb和ZrPtPb在650 K左右表现出明显较大的值1.71，在1200 K左右表现出1.75，电子迁移率分别为1.17×10 cm和3.43×10 cm。电子和声子结构计算表明，对于n型ZrPb（=Ni、Pd和Pt）化合物，在Pb位点进行掺杂不仅可以改变载流子浓度，还可以显著降低晶格热导率。这些研究有望有助于新型高热电材料的探索。
