Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance

• Published in: Nature communications Vol. 10; no. 1; p. 270
• Main Authors: Zhu, Hangtian, Mao, Jun, Li, Yuwei, Sun, Jifeng, Wang, Yumei, Zhu, Qing, Li, Guannan, Song, Qichen, Zhou, Jiawei, Fu, Yuhao, He, Ran, Tong, Tian, Liu, Zihang, Ren, Wuyang, You, Li, Wang, Zhiming, Luo, Jun, Sotnikov, Andrei, Bao, Jiming, Nielsch, Kornelius, Chen, Gang, Singh, David J., Ren, Zhifeng
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 17-01-2019; Nature Publishing Group; Nature Portfolio
• Subjects: 147/135; 147/137; 639/301/299/2736; 639/4077/4072/4062; charge transport; Crystal structure; defects; Design; Efficiency; Electricity; Electricity distribution; Energy; Heat conductivity; Humanities and Social Sciences; Inverse design; materials and chemistry by design; MATERIALS SCIENCE; mechanical behavior; multidisciplinary; optics; phonons; Physics; Science; Science (multidisciplinary); solar (photovoltaic); solar (thermal); solid state lighting; spin dynamics; synthesis (novel materials); synthesis (scalable processing); synthesis (self-assembly); Target recognition; thermal conductivity; thermoelectric; Thermoelectric materials; Thermoelectric power generation
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-018-08223-5

Discovery of thermoelectric materials has long been realized by the Edisonian trial and error approach. However, recent progress in theoretical calculations, including the ability to predict structures of unknown phases along with their thermodynamic stability and functional properties, has enabled the so-called inverse design approach. Compared to the traditional materials discovery, the inverse design approach has the potential to substantially reduce the experimental efforts needed to identify promising compounds with target functionalities. By adopting this approach, here we have discovered several unreported half-Heusler compounds. Among them, the p-type TaFeSb-based half-Heusler demonstrates a record high
ZT
of ~1.52 at 973 K. Additionally, an ultrahigh average
ZT
of ~0.93 between 300 and 973 K is achieved. Such an extraordinary thermoelectric performance is further verified by the heat-to-electricity conversion efficiency measurement and a high efficiency of ~11.4% is obtained. Our work demonstrates that the TaFeSb-based half-Heuslers are highly promising for thermoelectric power generation.
The discovery of thermodynamically stable thermoelectric materials for power generation has relied on empirical methods that were not effective. Here, the authors apply the inverse design approach to identify and experimentally realize TaFeSb-based half Heuslers with high thermoelectric performance.