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<p>Vacancy-ordered double perovskites have recently emerged as promising multifunctional materials for energy and spin-based technologies. In this work, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, mechanical, and thermoelectric properties of Cs<sub>2</sub>MBr<sub>6</sub> (M=Mn, Mo, Ta, Ir). The compounds are found to be thermodynamically and mechanically stable, exhibiting ductile mechanical behavior suitable for device fabrication. Electronic structure analysis reveals robust half-metallic ferromagnetism with 100% spin polarization at the Fermi level, classifying Cs<sub>2</sub>MnBr<sub>6</sub> and Cs<sub>2</sub>TaBr<sub>6</sub> as inverted half-metals, while Cs<sub>2</sub>MoBr<sub>6</sub> and Cs<sub>2</sub>IrBr<sub>6</sub> show conventional half-metallic character. Remarkably high thermoelectric performance is predicted over a wide temperature range (300–1000&#xa0;K). Substantial Seebeck coefficients exceeding 400–1000&#xa0;μV/K at room temperature, combined with thermally activated electrical conductivity and suppressed electronic thermal conductivity, yield near-unity and thermally stable figures of merit (ZT ≈ 0.83–0.99). The outstanding thermoelectric efficiency is directly correlated with spin-selective transport, large spin-dependent band gaps, and favorable carrier effective masses.</p>

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High temperature thermoelectric energy conversion in half metallic Cs2MBr6 double perovskites M=Mn, Mo, Ta, Ir from first principles

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月6日

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  • Mohamed El Amine El Goutni,
  • Yasmeen G. Abou El-Reash,
  • Mohammed Batouche,
  • Hela Ferjani,
  • Taieb Seddik

摘要

Vacancy-ordered double perovskites have recently emerged as promising multifunctional materials for energy and spin-based technologies. In this work, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, mechanical, and thermoelectric properties of Cs2MBr6 (M=Mn, Mo, Ta, Ir). The compounds are found to be thermodynamically and mechanically stable, exhibiting ductile mechanical behavior suitable for device fabrication. Electronic structure analysis reveals robust half-metallic ferromagnetism with 100% spin polarization at the Fermi level, classifying Cs2MnBr6 and Cs2TaBr6 as inverted half-metals, while Cs2MoBr6 and Cs2IrBr6 show conventional half-metallic character. Remarkably high thermoelectric performance is predicted over a wide temperature range (300–1000 K). Substantial Seebeck coefficients exceeding 400–1000 μV/K at room temperature, combined with thermally activated electrical conductivity and suppressed electronic thermal conductivity, yield near-unity and thermally stable figures of merit (ZT ≈ 0.83–0.99). The outstanding thermoelectric efficiency is directly correlated with spin-selective transport, large spin-dependent band gaps, and favorable carrier effective masses.