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<p>We investigate the electronic, magnetic, and structural properties of NiCl₂ nanoribbons with armchair and zigzag edge terminations, focusing on the effects of edge reconstruction and hydrogen passivation. The pristine NiCl₂ monolayer exhibits a ferromagnetic ground state with easy-axis magnetization along the Z-direction and a bandgap of 0.9&#xa0;eV, driven by strong Ni d–Cl p orbital hybridization. In armchair nanoribbons, edge asymmetry enhances magnetization and energetic stability. Ferromagnetic ordering dominates in odd-width symmetric ribbons, while asymmetric edges stabilize even-width ribbons, with magnetic ordering weakening as width increases. Edge reconstruction leads to dimer formation, bandgap narrowing, and a transition to antiferromagnetic ordering. Hydrogen passivation induces a semiconductor-to-metal transition and significantly increases the spin-state energy difference. For zigzag nanoribbons, Cl–Cl edge reconstruction reduces the bandgap, which increases with width, approaching monolayer behavior. Ni–Ni edges undergo a magnetic transition from ferromagnetic to antiferromagnetic upon reconstruction. Hydrogen passivation is ineffective for Ni-rich edges due to the partially filled Ni d orbitals and structural rearrangement, resulting in unstable bonding. These results highlight edge engineering as a key strategy for modulating the electronic and magnetic properties of NiCl₂ nanoribbons, offering new design pathways for low-dimensional spintronic and quantum materials.</p>

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Exploring edge-dependent magnetism and electronic properties in NiCl₂ nanoribbons

  • 期刊论文

  • 发表日期：

    2025年9月24日

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  • Setayesh Haghdadi Kordmahaleh,
  • Saeed Mahdavifar,
  • Meysam Bagheri Tagani

摘要

We investigate the electronic, magnetic, and structural properties of NiCl₂ nanoribbons with armchair and zigzag edge terminations, focusing on the effects of edge reconstruction and hydrogen passivation. The pristine NiCl₂ monolayer exhibits a ferromagnetic ground state with easy-axis magnetization along the Z-direction and a bandgap of 0.9 eV, driven by strong Ni d–Cl p orbital hybridization. In armchair nanoribbons, edge asymmetry enhances magnetization and energetic stability. Ferromagnetic ordering dominates in odd-width symmetric ribbons, while asymmetric edges stabilize even-width ribbons, with magnetic ordering weakening as width increases. Edge reconstruction leads to dimer formation, bandgap narrowing, and a transition to antiferromagnetic ordering. Hydrogen passivation induces a semiconductor-to-metal transition and significantly increases the spin-state energy difference. For zigzag nanoribbons, Cl–Cl edge reconstruction reduces the bandgap, which increases with width, approaching monolayer behavior. Ni–Ni edges undergo a magnetic transition from ferromagnetic to antiferromagnetic upon reconstruction. Hydrogen passivation is ineffective for Ni-rich edges due to the partially filled Ni d orbitals and structural rearrangement, resulting in unstable bonding. These results highlight edge engineering as a key strategy for modulating the electronic and magnetic properties of NiCl₂ nanoribbons, offering new design pathways for low-dimensional spintronic and quantum materials.