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<p>This paper reports a first-principles study on structural, electronic, and magnetic properties of the ZnI₂ monolayers doped with 3d transition-metal (TM) atoms (from Sc to Cu). We investigate the effect of TM substitution on the electronic band structure, density of state, spin polarization, magnetic moment, and charge distribution using spin-polarized density functional theory within the generalized gradient approximation (GGA). The pristine ZnI₂ monolayer is confirmed to be a non-magnetic indirect semiconductor with a band gap of 2.002&#xa0;eV. We find that the TM doping of ZnI2 can result in various electronic properties: Sc-doping yields a nearly semimetallic gap (0.006&#xa0;eV), Ti- and Co-doping produce spin-polarized semiconductors with gaps of 0.210&#xa0;eV and 0.296&#xa0;eV, respectively; Cr-, Fe-, and Cu-doped systems exhibit half-metallic behavior with band gaps of 0.0006&#xa0;eV, 0.0014&#xa0;eV, and 0.0022&#xa0;eV, respectively. V-, Mn-, and Ni-doped systems lead to bipolar magnetic semiconductors with total gaps of 0.8584&#xa0;eV, 1.4865&#xa0;eV, and 0.8407&#xa0;eV, respectively. The computed magnetic moments increase from 0.89<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\:\:{\mu\:}_{B}\)</EquationSource> </InlineEquation> (Sc) to 5.00 <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\:{\mu\:}_{B}\)</EquationSource> </InlineEquation> (Mn) and then decrease towards 1.00 <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\:{\mu\:}_{B}\)</EquationSource> </InlineEquation> (Cu) as the 3d orbitals are filled. Overall, these results show a clear and progressive evolution in the system’s behavior from semimetallic to spin-polarized semiconducting, bipolar magnetic semiconducting, and finally half-metallic states, reflecting how the 3d orbital filling systematically modifies the electronic and magnetic characteristics of the ZnI₂ lattice. The spin density indicates the localized or delocalized magnetic behavior of the dopant, and the charge analysis confirms the partial electron transfer, which is related to the occupation of the d-orbital. Such tunable changes in the magnetic and electronic states suggest that 3d transition-metal doping offers a practical pathway to engineer ZnI₂ monolayers for spintronic and magneto-electronic applications.</p>

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Electronic Structure and Magnetic Behavior of 3 d Transition-Metal Doped ZnI₂ Monolayer

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • M. Merdan,
  • Hamad Rahman Jappor,
  • Ali Obies Muhsen Almayyali,
  • Hikmat A. Banimuslem

摘要

This paper reports a first-principles study on structural, electronic, and magnetic properties of the ZnI₂ monolayers doped with 3d transition-metal (TM) atoms (from Sc to Cu). We investigate the effect of TM substitution on the electronic band structure, density of state, spin polarization, magnetic moment, and charge distribution using spin-polarized density functional theory within the generalized gradient approximation (GGA). The pristine ZnI₂ monolayer is confirmed to be a non-magnetic indirect semiconductor with a band gap of 2.002 eV. We find that the TM doping of ZnI2 can result in various electronic properties: Sc-doping yields a nearly semimetallic gap (0.006 eV), Ti- and Co-doping produce spin-polarized semiconductors with gaps of 0.210 eV and 0.296 eV, respectively; Cr-, Fe-, and Cu-doped systems exhibit half-metallic behavior with band gaps of 0.0006 eV, 0.0014 eV, and 0.0022 eV, respectively. V-, Mn-, and Ni-doped systems lead to bipolar magnetic semiconductors with total gaps of 0.8584 eV, 1.4865 eV, and 0.8407 eV, respectively. The computed magnetic moments increase from 0.89 \(\:\:{\mu\:}_{B}\) (Sc) to 5.00 \(\:{\mu\:}_{B}\) (Mn) and then decrease towards 1.00 \(\:{\mu\:}_{B}\) (Cu) as the 3d orbitals are filled. Overall, these results show a clear and progressive evolution in the system’s behavior from semimetallic to spin-polarized semiconducting, bipolar magnetic semiconducting, and finally half-metallic states, reflecting how the 3d orbital filling systematically modifies the electronic and magnetic characteristics of the ZnI₂ lattice. The spin density indicates the localized or delocalized magnetic behavior of the dopant, and the charge analysis confirms the partial electron transfer, which is related to the occupation of the d-orbital. Such tunable changes in the magnetic and electronic states suggest that 3d transition-metal doping offers a practical pathway to engineer ZnI₂ monolayers for spintronic and magneto-electronic applications.