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<p>In this study, we investigated the stability, optoelectronic, and magnetic properties of CdEr<sub>2</sub>S<sub>4</sub>&#xa0;spinel. Structural stability was evaluated using the PBE-GGA functional, while the optoelectronic properties were analyzed with the modified Becke–Johnson potential, incorporating spin-orbit coupling. The cubic phase was confirmed through tolerance factor analysis, phonon dispersion, and formation energy calculations. The electronic structure revealed a direct band gap for both spin channels. The optical response was examined from 0 to 12 eV, focusing on polarization, refractive index, and absorption coefficient. The material exhibited strong ultraviolet absorption, making it a promising candidate for solar energy applications. Although experimental validation is lacking, CdEr<sub>2</sub>S<sub>4</sub>&#xa0;is proposed as a potential material for energy conversion technologies.</p>

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Probing the Structural, Electronic, and Optical Properties of Ferromagnetic Rare-Earth-Based CdEr2S4 Spinel for Energy Harvesting Applications

  • 期刊论文

  • 发表日期：

    2025年5月21日

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  • M. Salama,
  • H. Kerrai,
  • E. M. Jalal,
  • H. Saadi,
  • E. B. Choubabi,
  • M. El Bouziani

摘要

In this study, we investigated the stability, optoelectronic, and magnetic properties of CdEr2S4 spinel. Structural stability was evaluated using the PBE-GGA functional, while the optoelectronic properties were analyzed with the modified Becke–Johnson potential, incorporating spin-orbit coupling. The cubic phase was confirmed through tolerance factor analysis, phonon dispersion, and formation energy calculations. The electronic structure revealed a direct band gap for both spin channels. The optical response was examined from 0 to 12 eV, focusing on polarization, refractive index, and absorption coefficient. The material exhibited strong ultraviolet absorption, making it a promising candidate for solar energy applications. Although experimental validation is lacking, CdEr2S4 is proposed as a potential material for energy conversion technologies.