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Journal of Computational Electronics
Published in:

12-08-2024

Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

Authors: Di Cao, Jiannong Cao

Published in: Journal of Computational Electronics | Issue 6/2024

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Abstract

First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr1−xNiSnTax (x = 0, 1/4, 1/8, 1/12, 1/16, 1/24, 1/32, 1/36, 1/48, and 1/64). Ta-doped ZrNiSn can effectively improve the Seebeck coefficient of Zr1−xNiSnTax, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of p-type and n-type Zr3/4NiSnTa1/4 are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the p-type Zr3/4NiSnTa1/4 thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the n-type Zr3/4NiSnTa1/4 thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr1−xNiSnTax studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr1−xNiSnTax for thermoelectric device applications.
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Metadata
Title
Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study
Authors
Di Cao
Jiannong Cao
Publication date
12-08-2024
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 6/2024
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-024-02207-z

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