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Research Article | Open Access

Enhancement of the thermoelectric performance of half-metallic full-Heusler Mn2VAl alloys via antisite defect engineering and Si partial substitution

Hezhang Lia,b, Kei Hayashib( ), Zhicheng Huangb, Hiroto Takeuchib, Gakuto Kannob, Jing-Feng Lib,c, Yuzuru Miyazakib
Department of Precision Instrument, Tsinghua University, Beijing, 100084, China
Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai, 980-8579, Japan
State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China

Peer review under responsibility of The Chinese Ceramic Society.

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Graphical Abstract

Abstract

A half-metallic full-Heusler Mn2VAl alloy is a potential p-type thermoelectric material that can directly generate electricity from waste heat via the Seebeck effect. For practical use, the Seebeck coefficient S of Mn2VAl should be increased while maintaining a high electrical conductivity σ from its half-metallic character. Herein, we achieved this objective through antisite defect engineering. Theoretically, it was predicted that the S was maximized by regulating partial density of states of majority-spin sp-electrons through the control of the fraction of antisite defect, fAD, between V and Al atoms in Mn2VAl. Experimentally, a significant increase in S and a slight decrease in σ were observed for an Mn2VAl sample with an optimal fAD = 33%, enhancing the thermoelectric power factor PF by 2.7 times from an Mn2VAl sample with fAD = 14%. Furthermore, we combined the antisite defect engineering with a partial substitution method. An Mn2V(Al0.96Si0.04) sample with fAD = 33% exhibited the highest PF = 4.5 × 10−4 W·m−1·K−2 at 767 K among the samples. The maximum dimensionless figure-of-merit zT of the Mn2V(Al0.96Si0.04) sample with fAD = 33% was measured to be 3.4 × 10−2 at 767 K, which is the highest among the p-type half-metallic full-Heusler alloys.

Keywords

Half metalFull-Heusler alloyThermoelectric propertiesAntisite defectPartial substitution

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Journal of Materiomics
Volume 10 Issue 2,
March 2024
Pages 511-519
DOI: 10.1016/j.jmat.2023.11.013
Cite this article:
Li H, Hayashi K, Huang Z, et al. Enhancement of the thermoelectric performance of half-metallic full-Heusler Mn2VAl alloys via antisite defect engineering and Si partial substitution. Journal of Materiomics, 2024, 10(2): 511-519. https://doi.org/10.1016/j.jmat.2023.11.013

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Received: 17 May 2023
Accepted: 28 November 2023
Published: 12 December 2023
© 2023 The Authors.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
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