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<p>Non-metal doping is an effective strategy to modulate the electronic structure of graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) and optimize its photocatalytic activity. Based on first-principles density functional theory, this work calculated the formation energy, electronic properties, and optical performance of S-doped monolayer g-C<sub>3</sub>N<sub>4</sub>. The results demonstrate that S atoms preferentially occupy interstitial sites, as characterized by low formation energy and thermodynamic spontaneity, which leads to stabilization, followed by the edge N2-sites. After introducing S impurities <i>via</i> the N2 and interstitial doping sites, the band gap of g-C<sub>3</sub>N<sub>4</sub> is narrowed from 2.63 eV (calculated by the HSE06 functional) to 2.35 eV (for N2-site doping) and 1.99 eV (for interstitial-site doping), respectively. Both C<sub>3</sub>N<sub>4</sub>-N2 and S-interstitial doping enhance the delocalization of the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Specifically, interstitial S atoms act as “bridges” to connect adjacent structural units, significantly improving carrier mobility and facilitating the separation of photogenerated electron-hole pairs. Furthermore, S-interstitial doping reduces the work function of g-C<sub>3</sub>N<sub>4</sub> from 4.16 eV to 3.64 eV, which strengthens visible light absorption. This work provides theoretical support for the design and preparation of non-metal-doped modified g-C<sub>3</sub>N<sub>4</sub> photocatalysts.</p>

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Mechanistic Insights into S-Doped g-C3N4 for Enhanced Photocatalytic Performance: A Theoretical Study

  • 期刊论文

  • 发表日期：

    2025年9月17日

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  • Yufei Yang,
  • Yi Zhao,
  • Lifang Yin,
  • Jiaying Zhao,
  • Qiang Gao,
  • Tan Su,
  • Heyang Zhang,
  • Yajun Yin,
  • Zhongmin Su,
  • Luyi Zou

摘要

Non-metal doping is an effective strategy to modulate the electronic structure of graphitic carbon nitride (g-C3N4) and optimize its photocatalytic activity. Based on first-principles density functional theory, this work calculated the formation energy, electronic properties, and optical performance of S-doped monolayer g-C3N4. The results demonstrate that S atoms preferentially occupy interstitial sites, as characterized by low formation energy and thermodynamic spontaneity, which leads to stabilization, followed by the edge N2-sites. After introducing S impurities via the N2 and interstitial doping sites, the band gap of g-C3N4 is narrowed from 2.63 eV (calculated by the HSE06 functional) to 2.35 eV (for N2-site doping) and 1.99 eV (for interstitial-site doping), respectively. Both C3N4-N2 and S-interstitial doping enhance the delocalization of the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Specifically, interstitial S atoms act as “bridges” to connect adjacent structural units, significantly improving carrier mobility and facilitating the separation of photogenerated electron-hole pairs. Furthermore, S-interstitial doping reduces the work function of g-C3N4 from 4.16 eV to 3.64 eV, which strengthens visible light absorption. This work provides theoretical support for the design and preparation of non-metal-doped modified g-C3N4 photocatalysts.