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Title: 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:
 [1];  [2];  [2];  [3];  [2]
  1. Chinese Academy of Sciences (CAS), Hefei (China); Univ. of Science and Technology of China, Hefei (China); Univ. of Missouri, Columbia, MO (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
  3. 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. doi: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. doi: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 = {2019},
month = {8}
}

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