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<p>Half-Heusler (HH) compounds have significant potential for thermoelectric applications. However, in the pure phase of HH compounds, the alloy scattering weakly suppresses phonon conduction, leading to high lattice thermal conductivity at high temperatures, which is detrimental to improving thermoelectric efficiency. In this study, we systematically investigated the electronic structure and thermoelectric properties of Hf<sub>1−<i>x</i></sub>Zr<sub><i>x</i></sub>PtPb (<i>x</i> = 0, 0.25, 0.5, 0.75, 1) compounds. These compounds exhibit a narrow bandgap and are thermodynamically stable. We found that Zr doping enhances the anharmonic scattering, which strengthens the coupling between high-frequency optical and low-frequency acoustic phonons in the phonon spectrum. This phonon–phonon anharmonic scattering reduces the lattice thermal conductivity and effectively improves thermoelectric performance. Ultimately, the thermoelectric figure of merit of Hf<sub>0.75</sub>Zr<sub>0.25</sub>PtPb is approximately 1.65 times higher than that of the pure phase. Therefore, phonon engineering through doping of atoms can effectively reduce the lattice thermal conductivity and enhance the thermoelectric performance of the material.</p>

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Effect of Zr Doping on Thermoelectric Properties of n-Type HfPtPb Compounds

  • 期刊论文

  • 发表日期：

    2025年2月9日

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  • Hao Wei,
  • Rundong Wan,
  • Zhengfu Zhang,
  • Fanbin Hu,
  • Guocai Tian,
  • Huilong Luo

摘要

Half-Heusler (HH) compounds have significant potential for thermoelectric applications. However, in the pure phase of HH compounds, the alloy scattering weakly suppresses phonon conduction, leading to high lattice thermal conductivity at high temperatures, which is detrimental to improving thermoelectric efficiency. In this study, we systematically investigated the electronic structure and thermoelectric properties of Hf1−xZrxPtPb (x = 0, 0.25, 0.5, 0.75, 1) compounds. These compounds exhibit a narrow bandgap and are thermodynamically stable. We found that Zr doping enhances the anharmonic scattering, which strengthens the coupling between high-frequency optical and low-frequency acoustic phonons in the phonon spectrum. This phonon–phonon anharmonic scattering reduces the lattice thermal conductivity and effectively improves thermoelectric performance. Ultimately, the thermoelectric figure of merit of Hf0.75Zr0.25PtPb is approximately 1.65 times higher than that of the pure phase. Therefore, phonon engineering through doping of atoms can effectively reduce the lattice thermal conductivity and enhance the thermoelectric performance of the material.