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<p>In this study, we improved the optoelectronic characteristics of titanium dioxide (TiO₂) in its anatase form by doping it with isovalent elements such as carbon (C), silicon (Si), germanium (Ge), and tin (Sn). This process effectively narrowed its broad 3.2&#xa0;eV bandgap to a range of 3.0–3.17&#xa0;eV. The alteration permits the material to absorb and react to photons of relatively lower energy by shifting its optical sensitivity from the ultraviolet to lower-energy areas. In an energy range where the pure material was previously inactive, this shift increases its photoactivity. These adjustments were achieved without sacrificing thermodynamic stability, leading to significant enhancements in the material’s electronic and optical properties. Utilizing the SIESTA framework and density functional theory (DFT), we examined the structural, electronic, optical, and thermodynamic properties of both the pristine and doped TiO₂ anatase. The modifications introduced new electronic states and greatly improved light absorption capabilities, addressing major limitations of the original TiO₂, such as low conductivity and inadequate absorption. The altered TiO₂ now exhibits much higher electrical conductivity and photosensitivity compared to its original form.</p>

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Modifying the optoelectronic properties of TiO2 anatase photoelectrode material for enhanced electronic, optical and thermodynamic characteristics

  • 期刊论文

  • 发表日期：

    2026年5月6日

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  • Farman Ullah Khan,
  • Muhammad Ishfaq Khan,
  • Shabeer Ahmad,
  • Shehzad Sher

摘要

In this study, we improved the optoelectronic characteristics of titanium dioxide (TiO₂) in its anatase form by doping it with isovalent elements such as carbon (C), silicon (Si), germanium (Ge), and tin (Sn). This process effectively narrowed its broad 3.2 eV bandgap to a range of 3.0–3.17 eV. The alteration permits the material to absorb and react to photons of relatively lower energy by shifting its optical sensitivity from the ultraviolet to lower-energy areas. In an energy range where the pure material was previously inactive, this shift increases its photoactivity. These adjustments were achieved without sacrificing thermodynamic stability, leading to significant enhancements in the material’s electronic and optical properties. Utilizing the SIESTA framework and density functional theory (DFT), we examined the structural, electronic, optical, and thermodynamic properties of both the pristine and doped TiO₂ anatase. The modifications introduced new electronic states and greatly improved light absorption capabilities, addressing major limitations of the original TiO₂, such as low conductivity and inadequate absorption. The altered TiO₂ now exhibits much higher electrical conductivity and photosensitivity compared to its original form.