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<p>In this study, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, and optical properties of the diluted magnetic semiconductors Cd₀․₇₅Co₀․₂₅Se and Cd₀․₇₅Mn₀․₂₅Se. The compounds are studied in the cubic zinc-blende (B3) phase. Calculations were performed within density functional theory using the GGA-WC + U approach. This was combined with the TB-mBJ potential to achieve improved accuracy for systems containing localized d electrons. Structural optimization confirms the stability of both compounds and shows good agreement with available theoretical data. Spin density analysis reveals strong localization around Co and Mn atoms, indicating that the magnetic moments mainly originate from their 3d states. Spin-polarized band structures demonstrate a clear breaking of spin degeneracy due to doping. Density of states analysis indicates that the lower valence band is dominated by 4d(Cd) orbitals, while the upper valence band is mainly governed by Co-3d and Mn-3d states with significant contributions from Se-p orbitals. Optical and magneto-optical transitions were identified between p-s and p-d states, respectively. The calculated dielectric constants appear to be negative values of the real part of the dielectric function in the height energy range, indicating spin-polarized semiconductor optical behavior. The maximum reflectivity reaches 42.55% at 8.86&#xa0;eV for Co doping and 39.27% at 9.24&#xa0;eV for Mn doping. The absorption coefficient remains very low in the visible region, suggesting high optical transparency. It then shows a sharp increase at higher photon energies due to strong inter-band transitions. To the best of our knowledge, this work is among the first theoretical studies on the optical properties of these doped Co (Mn)-CdSe compounds. The obtained results provide a valuable reference for future experimental investigations and highlight the potential of these materials for spintronic and opto-electronic applications.</p>

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First-principles modeling of the electronic and optical properties of Mn- and Co-doped cdSe

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Noureddine Bouras,
  • Salim Djaili,
  • Ali Amor,
  • Djamel Houatis

摘要

In this study, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, and optical properties of the diluted magnetic semiconductors Cd₀․₇₅Co₀․₂₅Se and Cd₀․₇₅Mn₀․₂₅Se. The compounds are studied in the cubic zinc-blende (B3) phase. Calculations were performed within density functional theory using the GGA-WC + U approach. This was combined with the TB-mBJ potential to achieve improved accuracy for systems containing localized d electrons. Structural optimization confirms the stability of both compounds and shows good agreement with available theoretical data. Spin density analysis reveals strong localization around Co and Mn atoms, indicating that the magnetic moments mainly originate from their 3d states. Spin-polarized band structures demonstrate a clear breaking of spin degeneracy due to doping. Density of states analysis indicates that the lower valence band is dominated by 4d(Cd) orbitals, while the upper valence band is mainly governed by Co-3d and Mn-3d states with significant contributions from Se-p orbitals. Optical and magneto-optical transitions were identified between p-s and p-d states, respectively. The calculated dielectric constants appear to be negative values of the real part of the dielectric function in the height energy range, indicating spin-polarized semiconductor optical behavior. The maximum reflectivity reaches 42.55% at 8.86 eV for Co doping and 39.27% at 9.24 eV for Mn doping. The absorption coefficient remains very low in the visible region, suggesting high optical transparency. It then shows a sharp increase at higher photon energies due to strong inter-band transitions. To the best of our knowledge, this work is among the first theoretical studies on the optical properties of these doped Co (Mn)-CdSe compounds. The obtained results provide a valuable reference for future experimental investigations and highlight the potential of these materials for spintronic and opto-electronic applications.