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<p>Two-dimensional (2D) non-van der Waals (non-vdW) materials has garnered significant attention in recent years, driven by the remarkable properties inherent in their parent bulk. However, a comprehensive high-throughput exfoliation strategy for non-vdW materials remains unestablished. In this study, we propose a bond density and binding strength criterion to identify exfoliable crystallographic planes in ABO<sub>3</sub> compounds, realizing massive exfoliation of ABO<sub>3</sub> monolayers with exfoliation energies as low as 0.049 <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\text{eV}/{{\rm{\mathring{\rm A} }}}^{2}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mtext>eV</mtext> <mo>/</mo> <msup> <mrow> <mi mathvariant="normal">Å</mi> </mrow> <mrow> <mn>2</mn> </mrow> </msup> </mrow> </math></EquationSource> </InlineEquation>. We screened 35 stable ABO<sub>3</sub> monolayers, which not only harbor diverse multiferroic orders, but also possess intriguing physical properties, such as high Néel/Curie temperature, giant spin splitting (0.606 eV), and wide band gaps (0 − 3.758 eV). The candidates demonstrate tunable band ordering, transition from semiconductor to spin-polarized metal, and switching between antiferromagnetic/ferromagnetic states, with low barrier energy (9.1 meV/atom). Our study builds an approach for the design and discovery of 2D non-vdW monolayers from crystallogrphic planes, offering versatile phase-controlled electronic and spin capabilities and providing new insights into phase manipulation in 2D spintronic devices.</p>

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High-throughput exfoliation of multiferroic ternary oxide monolayers with high transition temperature and giant spin splitting

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月22日

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  • Yongle Zhong,
  • Yuxiang Xiao,
  • Zhengfang Qian,
  • Wen Xiong,
  • Pu Huang

摘要

Two-dimensional (2D) non-van der Waals (non-vdW) materials has garnered significant attention in recent years, driven by the remarkable properties inherent in their parent bulk. However, a comprehensive high-throughput exfoliation strategy for non-vdW materials remains unestablished. In this study, we propose a bond density and binding strength criterion to identify exfoliable crystallographic planes in ABO3 compounds, realizing massive exfoliation of ABO3 monolayers with exfoliation energies as low as 0.049 \(\text{eV}/{{\rm{\mathring{\rm A} }}}^{2}\) eV / Å 2 . We screened 35 stable ABO3 monolayers, which not only harbor diverse multiferroic orders, but also possess intriguing physical properties, such as high Néel/Curie temperature, giant spin splitting (0.606 eV), and wide band gaps (0 − 3.758 eV). The candidates demonstrate tunable band ordering, transition from semiconductor to spin-polarized metal, and switching between antiferromagnetic/ferromagnetic states, with low barrier energy (9.1 meV/atom). Our study builds an approach for the design and discovery of 2D non-vdW monolayers from crystallogrphic planes, offering versatile phase-controlled electronic and spin capabilities and providing new insights into phase manipulation in 2D spintronic devices.