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

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.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2];  [2];  [3];  [1];  [4]; ORCiD logo [5];  [5];  [2];  [6];  [1];  [1];  [7];  [8];  [9]; ORCiD logo [10];  [6]; ORCiD logo [1];  [6] more »; ORCiD logo [5];  [2];  [1] « less
  1. Univ. of Houston, TX (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
  3. Chinese Academy of Sciences (CAS), Beijing (China)
  4. Southwest Univ., Chongqing (China)
  5. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  6. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany)
  7. Univ. of Houston, TX (United States); Univ. of Electronic Science and Technology of China, Chengdu (China)
  8. Univ. of Houston, TX (United States); Shanghai Univ. (China)
  9. Univ. of Electronic Science and Technology of China, Chengdu (China)
  10. Shanghai Univ. (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Houston, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1566609
Grant/Contract Number:  
SC0001299; SC0010831
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)

Citation Formats

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., and Ren, Zhifeng. Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance. United States: N. p., 2019. Web. doi:10.1038/s41467-018-08223-5.
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. Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance. United States. doi:10.1038/s41467-018-08223-5.
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., and Ren, Zhifeng. Thu . "Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance". United States. doi:10.1038/s41467-018-08223-5. https://www.osti.gov/servlets/purl/1566609.
@article{osti_1566609,
title = {Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance},
author = {Zhu, Hangtian and Mao, Jun and Li, Yuwei and Sun, Jifeng and Wang, Yumei and Zhu, Qing and Li, Guannan and Song, Qichen and Zhou, Jiawei and Fu, Yuhao and He, Ran and Tong, Tian and Liu, Zihang and Ren, Wuyang and You, Li and Wang, Zhiming and Luo, Jun and Sotnikov, Andrei and Bao, Jiming and Nielsch, Kornelius and Chen, Gang and Singh, David J. and Ren, Zhifeng},
abstractNote = {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.},
doi = {10.1038/s41467-018-08223-5},
journal = {Nature Communications},
number = 1,
volume = 10,
place = {United States},
year = {2019},
month = {1}
}

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