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In this research, we perform a comprehensive study based on first-principles calculations to investigate the ZnS monolayer’s mechanical, electronic, and photocatalytic properties under various strains. The ZnS monolayer exhibits dynamic and mechanical stability and a tunable band gap that responds distinctly to uniaxial and biaxial strains. Notably, the conduction and valence band edges align favorably with the redox potentials for water splitting under most strain conditions, indicating the photocatalytic feasibility of the material. Our calculations reveal that ZnS’s solar-to-hydrogen (STH) conversion efficiency can be significantly enhanced by applying strain, reaching a peak of 14.36% at +10% uniaxial strain. This efficiency surpasses many reported 2D materials, making the ZnS monolayer a strong candidate for next-generation flexible hydrogen production systems.

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Strain-Engineered ZnS Monolayer: A Promising Photocatalyst for Efficient Solar-to-Hydrogen Conversion

  • 会议论文

  • 发表日期：

    2026年

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  • Dinh The Hung,
  • Nguyen Hoang Linh,
  • Do Van Truong

摘要

In this research, we perform a comprehensive study based on first-principles calculations to investigate the ZnS monolayer’s mechanical, electronic, and photocatalytic properties under various strains. The ZnS monolayer exhibits dynamic and mechanical stability and a tunable band gap that responds distinctly to uniaxial and biaxial strains. Notably, the conduction and valence band edges align favorably with the redox potentials for water splitting under most strain conditions, indicating the photocatalytic feasibility of the material. Our calculations reveal that ZnS’s solar-to-hydrogen (STH) conversion efficiency can be significantly enhanced by applying strain, reaching a peak of 14.36% at +10% uniaxial strain. This efficiency surpasses many reported 2D materials, making the ZnS monolayer a strong candidate for next-generation flexible hydrogen production systems.