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<p>This study employs first-principles calculations to construct two van der Waals heterojunction models, namely GaS/Ga<sub>2</sub>SSe-S (heterojunction A) and GaS/Ga<sub>2</sub>SSe-Se (heterojunction B). Their structural stability, electronic structure, photocatalytic and optical properties, as well as the regulatory effects of biaxial strain, are systematically investigated. The results demonstrate that both heterojunctions exhibit excellent thermodynamic and dynamic stability. Both are indirect bandgap semiconductors with bandgaps of 2.5317&#xa0;eV (A) and 2.4146&#xa0;eV (B), featuring Type-I and Type-II band alignments. Notably, heterojunction B possesses a stronger built-in electric field and more efficient charge transfer. Biaxial strain can effectively modulate the performance of the heterojunctions: tensile strain reduces the bandgap, and under 4–8% tensile strain, the light absorption coefficients in the ultraviolet and infrared regions are significantly enhanced. Both heterojunctions satisfy the band edge potential requirements for photocatalytic water splitting, indicating that GaS/Ga<sub>2</sub>SSe heterojunctions hold great promise as high-performance photocatalysts for water splitting.</p> Graphical Abstract <p></p>

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First-Principles Study on Janus GaS/Ga2SSe Heterojunctions as Photocatalysts for Water Splitting

  • 期刊论文

  • 发表日期：

    2026年4月27日

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  • Mingfang Bai,
  • Quan Xie

摘要

This study employs first-principles calculations to construct two van der Waals heterojunction models, namely GaS/Ga2SSe-S (heterojunction A) and GaS/Ga2SSe-Se (heterojunction B). Their structural stability, electronic structure, photocatalytic and optical properties, as well as the regulatory effects of biaxial strain, are systematically investigated. The results demonstrate that both heterojunctions exhibit excellent thermodynamic and dynamic stability. Both are indirect bandgap semiconductors with bandgaps of 2.5317 eV (A) and 2.4146 eV (B), featuring Type-I and Type-II band alignments. Notably, heterojunction B possesses a stronger built-in electric field and more efficient charge transfer. Biaxial strain can effectively modulate the performance of the heterojunctions: tensile strain reduces the bandgap, and under 4–8% tensile strain, the light absorption coefficients in the ultraviolet and infrared regions are significantly enhanced. Both heterojunctions satisfy the band edge potential requirements for photocatalytic water splitting, indicating that GaS/Ga2SSe heterojunctions hold great promise as high-performance photocatalysts for water splitting.

Graphical Abstract