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Effects of hydrostatic pressure on the thermoelectric performance of BaZrS3

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Abstract

Recently, the BaZrS3 is considered suitable for thermoelectric (TE) applications due to relatively small band gap and low lattice thermal conductivity. To unravel the TE transport properties of BaZrS3 under high-pressure condition, first-principles calculations combined with semi-classical Boltzmann transport theory are carried out to investigate the effects of pressure on its TE transport properties. The nonlinear relationship between lattice thermal conductivity and pressure has been observed, which can be explained by the irregular response behavior of phonon lifetime to pressure, due to the synergetic effects of lattice anharmonicity and three-phonon scattering channel. Also, application of hydrostatic pressure can tune the electronic structure of BaZrS3, i.e., both band effective mass and band degeneracy generally decrease with the increasing pressure, which causes decrease in the Seebeck coefficient and increase in the electrical conductivity, ultimately leading to reduced power factor. The increased thermal conductivity together with decreased power factor results in a decrease in optimal figure of merit value for BaZrS3. The presented results, thus, suggest that the TE properties of BaZrS3 is degraded under hydrostatic pressure.

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: The data that support the findings of this study are available from corresponding author upon reasonable request.]

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Acknowledgments

The authors acknowledge support from the NSFC of China (U1930120, 52072059), the Foundation of Sichuan Excellent Young Talents (2021JDJQ0015), Fundamental Research Funds for the Central Universities (ZYGX2020J023), Natural Science Foundation of Chongqing [CSTB2022NSCQ-MSX0441, CSTB2022NSCQ-MSX1365]. The authors acknowledge Beijing PARATERA Tech CO., Ltd. for providing HPC resources that have contributed to the research results reported within this paper.

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Authors and Affiliations

  1. School of Physics, University of Electronic Science and Technology of China, Chengdu, 611731, China

    Menglu Li, Siqin Zhao, Buda Li, Xiaotao Zu, Liang Qiao & Haiyan Xiao

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Li, M., Zhao, S., Li, B. et al. Effects of hydrostatic pressure on the thermoelectric performance of BaZrS3. Eur. Phys. J. Plus 138, 149 (2023). https://doi.org/10.1140/epjp/s13360-023-03741-8

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