Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds
Abstract
In this study, we adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity σ and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. Lastly, we apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.
- Authors:
-
- Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Science and Technology of China, Hefei (China); Univ. of Missouri, Columbia, MO (United States)
- Univ. of Missouri, Columbia, MO (United States)
- Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Science and Technology of China, Hefei (China)
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
- OSTI Identifier:
- 1556124
- Alternate Identifier(s):
- OSTI ID: 1556836
- Grant/Contract Number:
- SC0019114
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; half-Heusler
Citation Formats
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, and Singh, David J. Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.100.085202.
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, & Singh, David J. Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds. United States. https://doi.org/10.1103/PhysRevB.100.085202
Feng, Zhenzhen, Fu, Yuhao, Putatunda, Aditya, Zhang, Yongsheng, and Singh, David J. Mon .
"Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds". United States. https://doi.org/10.1103/PhysRevB.100.085202. https://www.osti.gov/servlets/purl/1556124.
@article{osti_1556124,
title = {Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds},
author = {Feng, Zhenzhen and Fu, Yuhao and Putatunda, Aditya and Zhang, Yongsheng and Singh, David J.},
abstractNote = {In this study, we adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity σ and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples σ and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. Lastly, we apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.},
doi = {10.1103/PhysRevB.100.085202},
journal = {Physical Review B},
number = 8,
volume = 100,
place = {United States},
year = {Mon Aug 12 00:00:00 EDT 2019},
month = {Mon Aug 12 00:00:00 EDT 2019}
}
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Figures / Tables:
FIG. 1: Peak EFF and corresponding carrier concentration for the 74 half-Heusler compounds. The calculations are for 1000 K, and are shown for p-type (left) and n-type (right).
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Works referencing / citing this record:
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
text, January 2020
- Feng, Zhenzhen; Fu, Yuhao; Zhang, Yongsheng
- arXiv
Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.