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Half-Heusler compounds are promising high-temperature thermoelectric materials due to their high figure of merit and excellent mechanical properties. The capability of the Heusler structure to accommodate a large variety of different elements allows for a vast phase space of substitutions and compositions. The quaternary half-Heuslers (also known as “double half-Heuslers”) with X(Y0.5Y′0.5)Z stoichiometry have sparked particular interest as a route to lower the lattice thermal conductivity and enhance thermoelectric performance. Here, we unveil the pivotal role of intrinsic defects, namely Sb vacancies, in nominally stoichiometric X(Ni0.5Fe0.5)Sb quaternary half-Heuslers, where X = Ti, Zr, Hf. Sb vacancies naturally occur during synthesis and can switch the conduction behavior from intrinsic n-type to p-type. To control the formation of Sb vacancies, we developed a sophisticated synthesis method, which we argue will be crucial for rational design of n and p-type quaternary half-Heusler thermoelectrics.

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• cc-by-nc-3.0
  

Keyword: thermoelectric

Date published: 2025-04-14

Publisher: Royal Society of Chemistry (RSC)

Journal:

• Journal of Materials Chemistry A (ISSN: 20507488) vol. 13 issue. 20 p. 15268-15277

Funding:

• JST-Mirai Program JPMJMI19A1
• Support for Pioneering Research Initiated by the Next Generation JPMJSP2124

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1039/d5ta01437a

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Updated at: 2025-11-11 12:30:11 +0900

Published on MDR: 2025-11-11 12:22:31 +0900