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Description:

Thermoelectric (TE) materials, which directly convert heat into electricity, hold promise for sustainable energy applications, making the development of efficient, cost-effective, and non-toxic materials crucial for their widespread adoption. Here, we attempt to improve the thermoelectric properties of Fe2VAl-based full-Heusler compounds through the targeted substitution of VAl with Ti2 in Fe2(VAl)1–xTi2x . Our study reveals a miscibility gap between 0.4 < x < 0.9, yet significant enhancement of the thermoelectric performance for both p- and n-type compounds was achieved for smaller substitutions. While Fe2VAl and Fe2Ti2 are semimetals, a band gap opening occurs in the solid solution series, yielding a substantial enhancement of the Seebeck coefficient up to 130 μV/K in p-type materials. By additional optimization via isovalent V/Ta heavy-element substitution, we further optimize the TE performance, achieving one of the best zT values in p- and n-type
full-Heusler compounds, revealing the (VAl)/Ti2 substitution as a promising pathway for improving the TE efficiency of full-Heusler compounds.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: thermoelectric

Date published: 2025-04-11

Publisher: Elsevier BV

Journal:

• Materials Today Physics (ISSN: 25425293) vol. 54 101712

Funding:

• Japan Science and Technology Agency
• JST-Mirai Program JPMJMI19A1

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

MDR DOI:

First published URL: https://doi.org/10.1016/j.mtphys.2025.101712

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Updated at: 2025-11-10 12:30:38 +0900

Published on MDR: 2025-11-10 12:24:31 +0900