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<p>Defect-induced spin polarization in two-dimensional wide-bandgap semiconductors such as ZnO offers a promising route to spintronic functionality, yet its effective control remains challenging. Using first-principles calculations with the HSE06 hybrid functional, we demonstrate that the spin state generated by a zinc vacancy in a ZnO monolayer, which exhibits a giant splitting of 3.30&#xa0;eV, can be linearly and continuously tuned via biaxial strain. The spin-down bandgap exhibits a strong strain response of − 32.5&#xa0;meV/%, while the spin-up channel remains nearly rigid, resulting in a strain-driven modulation of the total spin splitting by 34.3&#xa0;meV/%. Orbital analysis reveals that this tunability originates from strain-engineered hybridization between O 2<i>p</i> and Zn 3<i>d</i> orbitals at the defect site. This work establishes biaxial strain as a powerful external variable for controlling defect-mediated spin states and provides a design principle for strain-sensitive spintronic devices.</p>

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Strain Engineering of Spin Polarization Induced by Zinc Vacancy in ZnO Monolayer: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2026年6月23日

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  • Wen Yu,
  • Xiao Wang,
  • Wei Tao,
  • Jiamin Chen,
  • Lixia Xiao

摘要

Defect-induced spin polarization in two-dimensional wide-bandgap semiconductors such as ZnO offers a promising route to spintronic functionality, yet its effective control remains challenging. Using first-principles calculations with the HSE06 hybrid functional, we demonstrate that the spin state generated by a zinc vacancy in a ZnO monolayer, which exhibits a giant splitting of 3.30 eV, can be linearly and continuously tuned via biaxial strain. The spin-down bandgap exhibits a strong strain response of − 32.5 meV/%, while the spin-up channel remains nearly rigid, resulting in a strain-driven modulation of the total spin splitting by 34.3 meV/%. Orbital analysis reveals that this tunability originates from strain-engineered hybridization between O 2p and Zn 3d orbitals at the defect site. This work establishes biaxial strain as a powerful external variable for controlling defect-mediated spin states and provides a design principle for strain-sensitive spintronic devices.