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

Author(s)
Song, Qichen; Zhou, Jiawei; Chen, Gang
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Creative Commons Attribution 4.0 International license https://creativecommons.org/licenses/by/4.0/
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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 issued
2019-01-17
URI
https://hdl.handle.net/1721.1/124610
Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
Journal
Nature communications
Publisher
Springer Science and Business Media LLC
Citation
Zhu, Hangtian et al. "Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance." Nature communications 10 (2019): 1038 © 2019 The Author(s)
Version: Final published version
ISSN
2041-1723
Keywords
General Biochemistry, Genetics and Molecular Biology, General Physics and Astronomy, General Chemistry

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