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:
-
[1];
[1];
[5];
[10];
[1];
more »
- Univ. of Houston, TX (United States)
- Univ. of Missouri, Columbia, MO (United States)
- Chinese Academy of Sciences (CAS), Beijing (China)
- Southwest Univ., Chongqing (China)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany)
- Univ. of Houston, TX (United States); Univ. of Electronic Science and Technology of China, Chengdu (China)
- Univ. of Houston, TX (United States); Shanghai Univ. (China)
- Univ. of Electronic Science and Technology of China, Chengdu (China)
- 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); National Natural Science Foundation of China (NSFC)
- 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. https://doi.org/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. https://doi.org/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 = {Thu Jan 17 00:00:00 EST 2019},
month = {Thu Jan 17 00:00:00 EST 2019}
}
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journal, February 2020
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- Physical Review B, Vol. 101, Issue 6
Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
journal, June 2019
- Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen
- Science Advances, Vol. 5, Issue 6
High thermoelectric cooling performance of n-type Mg 3 Bi 2 -based materials
journal, July 2019
- Mao, Jun; Zhu, Hangtian; Ding, Zhiwei
- Science, Vol. 365, Issue 6452
Phase Boundary Mapping in ZrNiSn Half-Heusler for Enhanced Thermoelectric Performance
journal, January 2020
- Li, Xiaofang; Yang, Pengbo; Wang, Yumei
- Research, Vol. 2020
Half-Heusler Compounds: Promising Materials For Mid-To-High Temperature Thermoelectric Conversion
text, January 2019
- Poon, S. Joseph
- arXiv
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
text, January 2020
- Feng, Zhenzhen; Fu, Yuhao; Zhang, Yongsheng
- arXiv
Revealing the Intrinsic Electronic Structure of 3D Half‐Heusler Thermoelectric Materials by Angle‐Resolved Photoemission Spectroscopy
journal, November 2019
- Fu, Chenguang; Yao, Mengyu; Chen, Xi
- Advanced Science, Vol. 7, Issue 1
Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
journal, June 2019
- Zhu, Hangtian; Mao, Jun; Feng, Zhenzhen
- Science Advances, Vol. 5, Issue 6
High Thermoelectric Performance of Cu-Doped PbSe-PbS System Enabled by High-Throughput Experimental Screening
journal, January 2020
- You, Li; Li, Zhili; Ma, Quanying
- Research, Vol. 2020
Phase Boundary Mapping in ZrNiSn Half-Heusler for Enhanced Thermoelectric Performance
journal, January 2020
- Li, Xiaofang; Yang, Pengbo; Wang, Yumei
- Research, Vol. 2020