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<p>Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability – key aspects for practical device integration. While a wide range of XYZ-type half-Heusler compounds have been studied for high-temperature applications, X<sub>2</sub>YZ-type full-Heuslers, often characterized by narrower band gaps, may offer potential advantages at different temperature regimes but remain less explored. In this work, the discovery of <i>p</i>-type Ru<sub>2</sub>Ti<sub>1−x</sub>Hf<sub>x</sub>Si full-Heusler thermoelectrics, exhibiting a high figure of merit <i>zT</i> = 0.7 over a broad range of temperatures 700–1000 K, is reported. These results not only represent the largest values known to date among full-Heusler materials but confirm earlier theoretical predictions that <i>p</i>-type Ru<sub>2</sub>TiSi systems would be superior to their <i>n</i>-type counterparts. Moreover, using a two-band model, electronic structure changes induced by the Hf substitution at the Ti site are unveiled and strategies to further improve <i>zT</i> up to <i>zT</i> &gt; 1 are outlined. These findings highlight the untapped potential of new semiconducting full-Heusler phases and the crucial need for continued exploration of this rich materials class for thermoelectric applications.</p>

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Orbital-selective band engineering realizes high zT in p-type Ru2Ti1−xHfxSi full-Heusler thermoelectrics

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月9日

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  • Fabian Garmroudi,
  • Illia Serhiienko,
  • Michael Parzer,
  • Andrej Pustogow,
  • Raimund Podloucky,
  • Takao Mori,
  • Ernst Bauer

摘要

Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability – key aspects for practical device integration. While a wide range of XYZ-type half-Heusler compounds have been studied for high-temperature applications, X2YZ-type full-Heuslers, often characterized by narrower band gaps, may offer potential advantages at different temperature regimes but remain less explored. In this work, the discovery of p-type Ru2Ti1−xHfxSi full-Heusler thermoelectrics, exhibiting a high figure of merit zT = 0.7 over a broad range of temperatures 700–1000 K, is reported. These results not only represent the largest values known to date among full-Heusler materials but confirm earlier theoretical predictions that p-type Ru2TiSi systems would be superior to their n-type counterparts. Moreover, using a two-band model, electronic structure changes induced by the Hf substitution at the Ti site are unveiled and strategies to further improve zT up to zT > 1 are outlined. These findings highlight the untapped potential of new semiconducting full-Heusler phases and the crucial need for continued exploration of this rich materials class for thermoelectric applications.