Scholarlink

<p>This paper systematically investigates the influence of different Sn-Cl co-doping concentrations on the electronic structure and optical properties of β-Ga<sub>2</sub>O<sub>3</sub> by employing density functional theory (DFT) calculations based on the generalized gradient approximation with Hubbard correction (GGA+U). The results demonstrate that the co-doped systems exhibit excellent thermodynamic stability under oxygen-rich conditions. The synergistic incorporation of Sn<sup>4+</sup> and Cl<sup>−</sup> ions induces microstructural lattice expansion and bond-length adjustments, effectively introducing shallow energy states, significantly reducing the bandgap, and enhancing carrier activity. Particularly, at a doping concentration of 2.5 at.%, the system displays metal-like properties. Furthermore, at doping levels of 1.67 at.% and 2.5 at.%, the materials show remarkable optical absorption performance spanning the visible to ultraviolet region and exhibit notably low reflectivity, with significantly improved optical responses in the spectral range of 150–500&#xa0;nm, while maintaining structural stability. This study provides theoretical guidance for tuning and optimizing the optoelectronic properties of β-Ga<sub>2</sub>O<sub>3</sub>, offering important reference value for potential practical applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

First-Principles Study of the Electronic Structure and Optical Properties of Sn-Cl Co-doped β-Ga2O3

  • 期刊论文

  • 发表日期：

    2025年7月16日

查看全文
  • Lin Chen,
  • Haixia Li,
  • Shangju Chen

摘要

This paper systematically investigates the influence of different Sn-Cl co-doping concentrations on the electronic structure and optical properties of β-Ga2O3 by employing density functional theory (DFT) calculations based on the generalized gradient approximation with Hubbard correction (GGA+U). The results demonstrate that the co-doped systems exhibit excellent thermodynamic stability under oxygen-rich conditions. The synergistic incorporation of Sn4+ and Cl− ions induces microstructural lattice expansion and bond-length adjustments, effectively introducing shallow energy states, significantly reducing the bandgap, and enhancing carrier activity. Particularly, at a doping concentration of 2.5 at.%, the system displays metal-like properties. Furthermore, at doping levels of 1.67 at.% and 2.5 at.%, the materials show remarkable optical absorption performance spanning the visible to ultraviolet region and exhibit notably low reflectivity, with significantly improved optical responses in the spectral range of 150–500 nm, while maintaining structural stability. This study provides theoretical guidance for tuning and optimizing the optoelectronic properties of β-Ga2O3, offering important reference value for potential practical applications.