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<p>Here, we achieve a high peak <i>ZT</i> of 2.5 as well as an exceptional average <i>ZT</i> of 1.9 through nanotwin architecture and inducing ultra-high valley degeneracy. We find that nanotwins, ordered vacancy arrays and point defects serve as intense phonon scattering centers for enhancing wide-frequency phonon scattering, resulting in ultralow lattice thermal conductivity in GeTe. Interestingly, density-functional theory calculations reveal that CuBiS<sub>2</sub> alloying realizes refined valence band alignment in GeTe, generating an ultra-high valley degeneracy of 22. The dramatic enhancement of the Seebeck coefficient induced by the ultra-high valley degeneracy contributes to remarkably enhanced power factor over a very wide temperature range. The maximum power factor reaches as high as 49 μW cm<sup>-1</sup> K<sup>-2</sup>. Consequently, a high peak <i>ZT</i> as well as a large average <i>ZT</i> are realized in GeTe without involving toxic elements. Importantly, the presence of nanotwins boundaries in GeTe effectively provides adequate barriers to block dislocation motion, leading to excellent hardness and compressive strength. Our finding provides a feasible pathway to design fascinating thermoelectric materials with high thermoelectric performance and mechanical properties.</p>

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Nanotwin architecture and ultra-high valley degeneracy lead to high thermoelectric performance in GeTe-based thermoelectric materials

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月31日

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  • Song Li,
  • Yuxuan Yang,
  • Xiaoyu Fei,
  • Yang Geng,
  • Jiajun Nan,
  • Pubao Peng,
  • Guizhong Li,
  • Yang Zhang,
  • Xiaobing Liu,
  • Yongsheng Zhang,
  • Haijun Wu,
  • Guodong Tang

摘要

Here, we achieve a high peak ZT of 2.5 as well as an exceptional average ZT of 1.9 through nanotwin architecture and inducing ultra-high valley degeneracy. We find that nanotwins, ordered vacancy arrays and point defects serve as intense phonon scattering centers for enhancing wide-frequency phonon scattering, resulting in ultralow lattice thermal conductivity in GeTe. Interestingly, density-functional theory calculations reveal that CuBiS2 alloying realizes refined valence band alignment in GeTe, generating an ultra-high valley degeneracy of 22. The dramatic enhancement of the Seebeck coefficient induced by the ultra-high valley degeneracy contributes to remarkably enhanced power factor over a very wide temperature range. The maximum power factor reaches as high as 49 μW cm-1 K-2. Consequently, a high peak ZT as well as a large average ZT are realized in GeTe without involving toxic elements. Importantly, the presence of nanotwins boundaries in GeTe effectively provides adequate barriers to block dislocation motion, leading to excellent hardness and compressive strength. Our finding provides a feasible pathway to design fascinating thermoelectric materials with high thermoelectric performance and mechanical properties.