Recently, the research team of Zhang Yongsheng, a researcher at the Institute of Solid Physics, Hefei Academy of Material Sciences, Chinese Academy of Sciences, has made new progress in screening high-performance half-Heusler (HH) alloy thermoelectric materials. It provides ideas for understanding the physical mechanism of thermoelectric performance. Related research results were published in the Journal of Physical Chemistry C. Thermoelectric materials can convert temperature difference into electrical energy, which has important application value in alleviating energy crisis. The thermoelectric conversion efficiency of materials is usually characterized by thermoelectric figure of merit ZT. HH materials have received extensive attention from the thermoelectric material community due to their excellent electrical properties, mechanical properties, thermal stability, and rich mineral deposits. At present, the most studied are p-type NbFeSb and n-type ZrNiSn, but their high thermal conductivity hinders the increase of ZT value. Therefore, it is urgent to find the parent HH material with high thermoelectric performance. However, there are still a large number of HH systems whose thermoelectric properties have not been studied, and the existing high-throughput work generally uses a simpler model approximation. Therefore, a more accurate method is used to search for efficient HH parent materials and explore behind The physical mechanism is of great significance. To this end, Zhang Yongsheng's research group searched for 95 HH compounds using high-throughput deformation theory. Taking into account factors such as band gap, mineral deposits, and non-toxicity, 9 p-type and 6 n-type HH candidate systems were finally selected, and their electrical performance (power factor) is superior to the currently widely studied NbFeSb and ZrNiSn materials. Through research, it is found that its excellent electrical performance is due to the high energy band degeneracy contributing to the Seebeck coefficient, and the low deformation potential, light band, and high group velocity synergistically contributing to its high conductivity. In addition, through the calculation of thermal properties, it was found that the two compounds (LiZnSb and CaZnGe) caused lower lattice thermal conductivity (less than 4 W m-1 K-1 at 300 K) due to their strong non-harmonic lattice vibration. Through calculation, it is found that the thermoelectric figure of merit of HH compounds is mainly dominated by electrical properties. VCoGe, NbCoSi, and TiNiGe are good candidates for thermoelectric materials because of their high power factor and relatively low thermal conductivity. This work not only provides a good candidate system for the experiment, but also provides ideas for understanding the physical mechanism of thermoelectric performance. The above research was funded by the National Natural Science Foundation of China, Hefei Branch Center of the Supercomputing Center of the Chinese Academy of Sciences, and Suzhou New Material Supercomputing Center. Soft Round Sling,Endless Soft Sling,Round Webbing Sling,Endless Round Sling Jiangsu Zhongyi Work Rigging Co., Ltd. , https://www.zy-rigging.com
Figure 1. Flow chart of high-throughput search for p (n) precursor HH candidate materials with better electrical performance than NbFeSb (ZrNiSn). 
Figure 2. ZT values ​​of theoretically calculated HH candidate materials at 900 K. The red and purple lines represent the theoretically calculated ZT values ​​for p-type NbFeSb and n-type ZrNiSn, respectively.