Fang Teng, Zhao Xinbing, Zhu Tiejun
State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
Materials (Basel). 2018 May 19;11(5):847. doi: 10.3390/ma11050847.
Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type NiSb ( = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type FeSb ( = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed.
半赫斯勒（HH）化合物的价电子数为8或18，由于其优异的电学性能、强大的机械性能和良好的高温热稳定性，作为有前景的高温热电（TE）材料而受到广泛关注。借助第一性原理计算，半赫斯勒热电材料取得了很大进展。在这篇综述中，我们总结了一些关于HH化合物能带结构和输运性质的代表性理论工作。我们介绍了如何利用基本的能带结构计算来研究n型NiSb（ = Ti、Zr、Hf）化合物中的原子无序，并指导能带工程以提高基于p型FeSb（ = V、Nb）体系的热电性能。还展示了对电输运性质的计算，特别是散射时间和晶格热导率的计算。此外，还讨论了HH热电材料第一性原理计算未来研究方向的展望。
