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First-Principle Calculations to Investigate the Elastic, Thermoelectric, and Electronic Performances of XRhSn (X = V, Nb, Ta) Half-Heusler Compounds

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Abstract

Half-Heusler alloy is an excellent thermoelectric material. In our studies, we studied and compared the elastic, electronic, and thermoelectric properties of three half-Heusler alloys, VRhSn, NbRhSn, and TaRhSn by combining the Boltzmann transport theory and deformation potential theory. Additionally, we used Slack’s model to compute the lattice thermal conductivity. We found that n-type compound TaRhSn has ZT values of 2.13 with 1.22 × 1020 cm−3 at 1200 K; NbRhSn has ZT values of 1.41 with 1.26 × 1020 cm−3 at 1100 K, respectively. These discoveries suggest that TaRhSn and NbRhSn compounds may become new high-temperature thermoelectric materials. The effective masses of TaRhSn and NbRhSn conduction bands are only 0.38 me and 0.33 me, respectively, causing the higher carrier mobilities and relaxation times. At 1200 K, the lattice thermal conductivities of TaRhSn and NbRhSn compounds are only 3.60 W/mK and 3.41 W/mK, respectively; this may be caused by strong phonon–phonon interaction.

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Data Availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Authors and Affiliations

  1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, People’s Republic of China

    Kai Yang, Rundong Wan, Zhengfu Zhang & Guocai Tian

  2. School of Metallurgy Engineering, Anhui University of Technology, Ma’anshan, 243002, People’s Republic of China

    Ying Lei

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Contributions

Kai Yang: writing—original draft; methodology; data curation; formal analysis. Rundong Wan: investigation; supervision; writing—review and editing. Zhengfu Zhang: writing—review and editing. Ying Lei: writing—review and editing. Guocai Tian: software.

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Correspondence to Rundong Wan.

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Yang, K., Wan, R., Zhang, Z. et al. First-Principle Calculations to Investigate the Elastic, Thermoelectric, and Electronic Performances of XRhSn (X = V, Nb, Ta) Half-Heusler Compounds. J Supercond Nov Magn 36, 1043–1051 (2023). https://doi.org/10.1007/s10948-023-06536-1

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