Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Feng, Zhenzhen; Fu, Yuhao; Putatunda, Aditya; Zhang, Yongsheng; Singh, David J.

doi:10.1103/PhysRevB.100.085202

Title: Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Journal Article · Mon Aug 12 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.085202· OSTI ID:1556124

Feng, Zhenzhen ^[1]; Fu, Yuhao ^[2]; Putatunda, Aditya ^[2]; Zhang, Yongsheng ^[3]; Singh, David J. ^[2]

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)

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: SC0019114

OSTI ID:: 1556124

Alternate ID(s):: OSTI ID: 1556836

Journal Information:: Physical Review B, Vol. 100, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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