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<p>To further assess the potential of monolayer ScX<sub>2</sub> (X = Cl, Br, I) and YX<sub>2</sub> (X = Cl, Br, I) for spintronic and valleytronic applications, we systematically investigated their magnetic properties and valley polarization through first-principles calculations under an applied vertical electric field. The results indicate that these monolayers are intrinsic bipolar ferromagnetic semiconductors exhibiting spontaneous valley polarization and robust thermal stability. When applying a vertical electric field varying between 0.1 and 1.5&#xa0;V/Å, both the Curie temperature (<i>T</i><sub><i>c</i></sub>) and magnetic anisotropy energy (MAE) of ScX<sub>2</sub> and YX<sub>2</sub> are enhanced. When spin orbit coupling (SOC) is taken into account, all monolayer ScX₂ and YX₂ exhibit clear valley polarization. Notably, the magnitude of valley polarization increases with the atomic radius of the halogen, reaching 91.913 meV for ScI<sub>2</sub> monolayer and 104.702 meV for YI₂ monolayer. Moreover, under the influence of a vertical electric field, monolayer ScX<sub>2</sub> and YX<sub>2</sub> undergo a semiconductor-to-half metal-to-metal transition. These findings suggest that applying a vertical electric field can effectively tune several key properties of monolayer ScX<sub>2</sub> and YX<sub>2</sub>, thereby broadening their application prospects in the field of valleytronics.</p>

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Tunable electronic and magnetic properties of monolayer Sc/YX2 (X = Cl, Br, I) via external electric fields

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Baocheng Liu,
  • Dongni Wu,
  • Xuming Wu,
  • Jing Xie

摘要

To further assess the potential of monolayer ScX2 (X = Cl, Br, I) and YX2 (X = Cl, Br, I) for spintronic and valleytronic applications, we systematically investigated their magnetic properties and valley polarization through first-principles calculations under an applied vertical electric field. The results indicate that these monolayers are intrinsic bipolar ferromagnetic semiconductors exhibiting spontaneous valley polarization and robust thermal stability. When applying a vertical electric field varying between 0.1 and 1.5 V/Å, both the Curie temperature (Tc) and magnetic anisotropy energy (MAE) of ScX2 and YX2 are enhanced. When spin orbit coupling (SOC) is taken into account, all monolayer ScX₂ and YX₂ exhibit clear valley polarization. Notably, the magnitude of valley polarization increases with the atomic radius of the halogen, reaching 91.913 meV for ScI2 monolayer and 104.702 meV for YI₂ monolayer. Moreover, under the influence of a vertical electric field, monolayer ScX2 and YX2 undergo a semiconductor-to-half metal-to-metal transition. These findings suggest that applying a vertical electric field can effectively tune several key properties of monolayer ScX2 and YX2, thereby broadening their application prospects in the field of valleytronics.