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This study investigates the electronic structure and bonding properties of rare-earth antimonide compounds, specifically Yb₄Sb₃ and La₄Sb₃, utilizing density functional theory calculations. The research aims to elucidate the differences in thermoelectric performance between these materials, which are considered for high-temperature applications. The analysis reveals that Yb₄Sb₃ exhibits a predominantly ionic character with divalent ytterbium, leading to p-type conduction at high temperatures. In contrast, La₄Sb₃ displays more covalent bonding and n-type conduction. The study also explores the challenges of doping Yb₄Sb₃ with trivalent rare-earth atoms, a process crucial for enhancing its thermoelectric efficiency. The findings provide insights into the structural and electronic properties that govern the performance of R₄Sb₃ compounds, contributing to the development of advanced materials for thermoelectric energy conversion.

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• In Copyright
  

Keyword: thermoelectric

Date published: 2025-04-17

Publisher: Elsevier BV

Journal:

• Solid State Sciences (ISSN: 12932558) vol. 164 107936

Funding:

• ANR ANR-18-CE05-0037

Manuscript type: Author's version (Submitted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5876

First published URL: https://doi.org/10.1016/j.solidstatesciences.2025.107936

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Updated at: 2025-11-10 16:30:05 +0900

Published on MDR: 2025-11-10 16:25:08 +0900