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<p>In recent years, two-dimensional (2D) materials beyond graphene have garnered significant interest owing to their distinctive structural configurations and properties. In this work, we utilize first-principles calculations to investigate the structural stability, mechanical response, electronic structure, optical, and magnetic characteristics of novel AuXO<sub>2</sub> (<i>X</i> = Cl/Br) monolayers. Our analysis of the mechanical property reveals anisotropic Young’s modulus and Poisson’s ratios, as well as high ideal strengths. Hybrid functional (HSE06) calculations including spin–orbit coupling (SOC) calculations predict direct band gaps of 1.87&#xa0;eV and 1.63&#xa0;eV for AuClO<sub>2</sub> and AuBrO<sub>2</sub>, respectively. Carrier mobility calculations demonstrate significant in-plane anisotropy. Specifically, the calculated hole mobility for AuClO<sub>2</sub> reaches 17.6/4359.1&#xa0;<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({\text{cm}}^{2}{\text{ V}}^{-1} {\text{s}}^{-1}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msup> <mrow> <mtext>cm</mtext> </mrow> <mn>2</mn> </msup> <msup> <mrow> <mspace width="0.333333em" /> <mtext>V</mtext> </mrow> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </msup> <msup> <mrow> <mtext>s</mtext> </mrow> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </msup> </mrow> </math></EquationSource> </InlineEquation> along the <i>a</i>/<i>b</i> direction; for AuBrO<sub>2</sub>, the corresponding values are 124.3/7237.3&#xa0;<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\({\text{cm}}^{2}{\text{ V}}^{-1} {\text{s}}^{-1}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msup> <mrow> <mtext>cm</mtext> </mrow> <mn>2</mn> </msup> <msup> <mrow> <mspace width="0.333333em" /> <mtext>V</mtext> </mrow> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </msup> <msup> <mrow> <mtext>s</mtext> </mrow> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </msup> </mrow> </math></EquationSource> </InlineEquation>. The calculated optical absorption spectra exhibit strong absorption (up to 10<sup>5</sup>&#xa0;cm⁻<sup>1</sup>) in the visible region. Furthermore, controlled O/X atomic substitution induces robust ferromagnetism and modulates the electronic state, enabling a semiconductor-to-metal transition. These findings suggest that AuXO<sub>2</sub> monolayers as promising candidates for optoelectronic and spintronic applications.</p> Graphical abstract <p></p>

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First-principles study of two-dimensional novel AuXO2 (X = Cl/Br) monolayer with multiple electronic, optical, and magnetic properties

  • 期刊论文

  • 发表日期：

    2025年12月18日

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  • Tong Zhu,
  • Zihan Qu,
  • Ke Wang,
  • Junjie Zhang,
  • Xi Sun,
  • Yongjie Zhao,
  • Ying Zhu,
  • Zuyu Xu,
  • Zuheng Wu,
  • Yunlai Zhu

摘要

In recent years, two-dimensional (2D) materials beyond graphene have garnered significant interest owing to their distinctive structural configurations and properties. In this work, we utilize first-principles calculations to investigate the structural stability, mechanical response, electronic structure, optical, and magnetic characteristics of novel AuXO2 (X = Cl/Br) monolayers. Our analysis of the mechanical property reveals anisotropic Young’s modulus and Poisson’s ratios, as well as high ideal strengths. Hybrid functional (HSE06) calculations including spin–orbit coupling (SOC) calculations predict direct band gaps of 1.87 eV and 1.63 eV for AuClO2 and AuBrO2, respectively. Carrier mobility calculations demonstrate significant in-plane anisotropy. Specifically, the calculated hole mobility for AuClO2 reaches 17.6/4359.1  \({\text{cm}}^{2}{\text{ V}}^{-1} {\text{s}}^{-1}\) cm 2 V - 1 s - 1 along the a/b direction; for AuBrO2, the corresponding values are 124.3/7237.3  \({\text{cm}}^{2}{\text{ V}}^{-1} {\text{s}}^{-1}\) cm 2 V - 1 s - 1 . The calculated optical absorption spectra exhibit strong absorption (up to 105 cm⁻1) in the visible region. Furthermore, controlled O/X atomic substitution induces robust ferromagnetism and modulates the electronic state, enabling a semiconductor-to-metal transition. These findings suggest that AuXO2 monolayers as promising candidates for optoelectronic and spintronic applications.

Graphical abstract