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<p>To integrate SiO<sub>2</sub> with two-dimensional devices, it is essential to investigate its fundamental properties. We employ density functional theory to explore the optoelectronic characteristics of the SiO<sub>2</sub> monolayer. We also examined the doping effect of transition metals (group IVB: Ti, Zr, and Hf; group IVB: Mo and W) to tailor their physical properties. The electronic findings revealed that pure and doped SiO<sub>2</sub> monolayers are large bandgap insulating materials. Thus, it can be utilized as an insulating layer between components in electronic devices to prevent short circuits. Doping slightly changes its band gap. However, the indirect band gap feature remains intact even after doping; moreover, doping results in the formation of intermediate electronic impurity states within the gap region. The band structure was corroborated with the corresponding density of states. The frontier molecular orbitals confirm the post-doping electronic redistribution. The obtained absorption and reflection coefficients reveal high optical transparency in the infrared and visible regions, indicating its potential applications as an optically transparent material, such as serving as an anti-reflecting layer. A low refractive index of SiO<sub>2</sub> suggests its suitability for antireflective coatings on optical instruments such as lenses, filters, and solar cells. Therefore, this study provides a pathway for realizing SiO<sub>2</sub> monolayers in nanoelectronics and photoelectronic device applications.</p>

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Tailoring the optoelectronic properties of transition metal-doped octahedrally coordinated silicon dioxide (SiO2) monolayer

  • 期刊论文

  • 发表日期：

    2025年11月11日

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  • Vipin Kumar,
  • Pushpendra Kumar,
  • Mahendra Singh

摘要

To integrate SiO2 with two-dimensional devices, it is essential to investigate its fundamental properties. We employ density functional theory to explore the optoelectronic characteristics of the SiO2 monolayer. We also examined the doping effect of transition metals (group IVB: Ti, Zr, and Hf; group IVB: Mo and W) to tailor their physical properties. The electronic findings revealed that pure and doped SiO2 monolayers are large bandgap insulating materials. Thus, it can be utilized as an insulating layer between components in electronic devices to prevent short circuits. Doping slightly changes its band gap. However, the indirect band gap feature remains intact even after doping; moreover, doping results in the formation of intermediate electronic impurity states within the gap region. The band structure was corroborated with the corresponding density of states. The frontier molecular orbitals confirm the post-doping electronic redistribution. The obtained absorption and reflection coefficients reveal high optical transparency in the infrared and visible regions, indicating its potential applications as an optically transparent material, such as serving as an anti-reflecting layer. A low refractive index of SiO2 suggests its suitability for antireflective coatings on optical instruments such as lenses, filters, and solar cells. Therefore, this study provides a pathway for realizing SiO2 monolayers in nanoelectronics and photoelectronic device applications.