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<p>A first-principles study of the spinel oxide ceramic ZnRh₂O₄ is presented, emphasizing structural stability and multifunctional properties relevant to advanced ceramic applications. The DFT calculations were performed for normal and inverse spinel configurations. The normal phase is found to be energetically favored, mechanically stable, and dynamically robust, as confirmed by elastic constants and phonon analysis. The modified Becke–Johnson potential predicts a direct wide band gap of 2.66 eV, consistent with experiment, identifying ZnRh₂O₄ as a transparent p-type oxide ceramic. Strong Rh–O hybridization governs the electronic structure, while optical results reveal high visible transparency and strong ultraviolet absorption. Thermoelectric calculations indicate Seebeck coefficients exceeding 200 μV K⁻<sup>1</sup> at elevated temperatures, supported by low lattice thermal conductivity. In addition to its optoelectronic properties, the chemical stability of ZnRh₂O₄ spinel oxide may also provide potential relevance for oxide ceramics used in ore processing and mineral-related high-temperature environments. These findings establish ZnRh₂O₄ as a mechanically stable, wide-band-gap spinel ceramic with promising optoelectronic and thermoelectric functionality, providing guidance for future experimental development.</p>

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First-principles insights into structural, elastic, electronic, optical, and thermoelectric properties of ZnRh₂O₄ spinel oxide ceramic

  • 期刊论文

  • 发表日期：

    2026年5月11日

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  • K. Bouferrache,
  • M. A. Ghebouli,
  • M. Fatmi,
  • B. Ghebouli,
  • Faisal K. Alanazi,
  • Mustafa Jaipallah Abdelmageed Abualreish,
  • Aseel Smerat,
  • Murat Yaylacı

摘要

A first-principles study of the spinel oxide ceramic ZnRh₂O₄ is presented, emphasizing structural stability and multifunctional properties relevant to advanced ceramic applications. The DFT calculations were performed for normal and inverse spinel configurations. The normal phase is found to be energetically favored, mechanically stable, and dynamically robust, as confirmed by elastic constants and phonon analysis. The modified Becke–Johnson potential predicts a direct wide band gap of 2.66 eV, consistent with experiment, identifying ZnRh₂O₄ as a transparent p-type oxide ceramic. Strong Rh–O hybridization governs the electronic structure, while optical results reveal high visible transparency and strong ultraviolet absorption. Thermoelectric calculations indicate Seebeck coefficients exceeding 200 μV K⁻1 at elevated temperatures, supported by low lattice thermal conductivity. In addition to its optoelectronic properties, the chemical stability of ZnRh₂O₄ spinel oxide may also provide potential relevance for oxide ceramics used in ore processing and mineral-related high-temperature environments. These findings establish ZnRh₂O₄ as a mechanically stable, wide-band-gap spinel ceramic with promising optoelectronic and thermoelectric functionality, providing guidance for future experimental development.