First-principles insights into structural, elastic, electronic, optical, and thermoelectric properties of ZnRh<sub>2</sub>O<sub>4</sub> spinel oxide ceramic

Bouferrache K., Ghebouli M. A., Fatmi M., Ghebouli B., Alanazi F. K., Abualreish M. J. A., ...Daha Fazla

JOURNAL OF THE KOREAN CERAMIC SOCIETY, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1007/s43207-026-00616-3
  • Dergi Adı: JOURNAL OF THE KOREAN CERAMIC SOCIETY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

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 mu V 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.