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<p>Herein, using DFT + U calculations, this study investigates the structural, optical, and magnetic properties of Ce-doped ZnS, with a focus on bandgap engineering and the induction of ferromagnetic states. Our theoretical analysis indicates that Ce doping substantially alters the electronic structure of ZnS, reducing its bandgap from 3.37&#xa0;eV in the pure material to 2.8&#xa0;eV at a 12% doping level. This bandgap reduction is attributed to the formation of localized Ce‑4<i>f</i> states within the gap, which enable sub-bandgap optical transitions, as demonstrated by increased absorption in both the infrared and visible spectra. Additionally, the incorporation of Ce<sup>3+</sup> ions introduces ferromagnetic states due to the partially filled 4f-orbitals, breaking time-reversal symmetry and enabling spin-dependent functionality. By precisely controlling Ce doping, the optical and magnetic properties of ZnS can be finely tuned, making it a promising material for advanced applications such as light-emitting diodes, phosphors, infrared detectors, and spintronic devices. This study offers a comprehensive examination of the effects of Ce doping in ZnS and underscores its potential in next-generation optoelectronic and spintronic technologies.</p>

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Ce-doped zinc sulfide (ZnS): a pathway to bandgap control, ferromagnetic behavior, and optoelectronic innovation

  • 期刊论文

  • 发表日期：

    2025年8月30日

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  • A. Mekri,
  • K. Bidai,
  • T. Seddik,
  • M. Batouche,
  • Zheng Chang,
  • Sajal Biswas,
  • A. Belfedal

摘要

Herein, using DFT + U calculations, this study investigates the structural, optical, and magnetic properties of Ce-doped ZnS, with a focus on bandgap engineering and the induction of ferromagnetic states. Our theoretical analysis indicates that Ce doping substantially alters the electronic structure of ZnS, reducing its bandgap from 3.37 eV in the pure material to 2.8 eV at a 12% doping level. This bandgap reduction is attributed to the formation of localized Ce‑4f states within the gap, which enable sub-bandgap optical transitions, as demonstrated by increased absorption in both the infrared and visible spectra. Additionally, the incorporation of Ce3+ ions introduces ferromagnetic states due to the partially filled 4f-orbitals, breaking time-reversal symmetry and enabling spin-dependent functionality. By precisely controlling Ce doping, the optical and magnetic properties of ZnS can be finely tuned, making it a promising material for advanced applications such as light-emitting diodes, phosphors, infrared detectors, and spintronic devices. This study offers a comprehensive examination of the effects of Ce doping in ZnS and underscores its potential in next-generation optoelectronic and spintronic technologies.