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

Hangtian Zhu, Jun Mao, Yuwei Li, Jifeng Sun, Yumei Wang, Qing Zhu, Guannan Li, Qichen Song, Jiawei Zhou, Yuhao Fu, Ran He, Tian Tong, Zihang Liu, Wuyang Ren, Li You, Zhiming Wang, Jun Luo, Andrei Sotnikov, Jiming Bao, Kornelius Nielsch, Gang Chen, David J. Singh () and Zhifeng Ren ()
Additional contact information
Hangtian Zhu: University of Houston
Jun Mao: University of Houston
Yuwei Li: University of Missouri
Jifeng Sun: University of Missouri
Yumei Wang: Institute of Physics, Chinese Academy of Sciences
Qing Zhu: University of Houston
Guannan Li: Southwest University
Qichen Song: Massachusetts Institute of Technology
Jiawei Zhou: Massachusetts Institute of Technology
Yuhao Fu: University of Missouri
Ran He: IFW-Dresden
Tian Tong: University of Houston
Zihang Liu: University of Houston
Wuyang Ren: University of Houston
Li You: University of Houston
Zhiming Wang: University of Electronic Science and Technology of China
Jun Luo: Shanghai University
Andrei Sotnikov: IFW-Dresden
Jiming Bao: University of Houston
Kornelius Nielsch: IFW-Dresden
Gang Chen: Massachusetts Institute of Technology
David J. Singh: University of Missouri
Zhifeng Ren: University of Houston

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: Abstract 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.

Date: 2019
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DOI: 10.1038/s41467-018-08223-5

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