<p>Two-dimensional (2D) photocatalysts offer significant potential for solar-driven water splitting; however, their practical application is often hindered by limited carrier mobility and suboptimal light absorption. In this work, we systematically explore the photocatalytic properties of monolayer ZnSnP<sub>2</sub>S<sub>6</sub> through first-principles calculations and demonstrate its superior performance compared to conventional 2D materials. ZnSnP<sub>2</sub>S<sub>6</sub> features an indirect band gap of 2.59&#xa0;eV and pronounced optical anisotropy, with strong absorption spanning the visible to ultraviolet regions. Notably, it exhibits ultrahigh electron mobility of up to 11,341.95&#xa0;cm<sup>2</sup>V<sup>−1</sup>&#xa0;s<sup>−1</sup>, significantly exceeding that of many well-known 2D photocatalysts. The conduction and valence band edges straddle the redox potential window for water splitting over a wide pH range (0–12), and the material shows low overpotentials for both hydrogen and oxygen evolution reactions. Combined with its favorable electronic, structural, thermal, and mechanical stability, monolayer ZnSnP<sub>2</sub>S<sub>6</sub> emerges as a highly promising candidate for efficient 2D photocatalytic water splitting applications.</p> Graphical Abstract <p></p>

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Photocatalytic water splitting by monolayer ZnSnP2S6: a first-principles calculations

  • Dandan Mao,
  • Rundong Wan,
  • Shuaikang Wang,
  • Zhengfu Zhang,
  • Mengnie Li,
  • Guocai Tian,
  • Song Chen

摘要

Two-dimensional (2D) photocatalysts offer significant potential for solar-driven water splitting; however, their practical application is often hindered by limited carrier mobility and suboptimal light absorption. In this work, we systematically explore the photocatalytic properties of monolayer ZnSnP2S6 through first-principles calculations and demonstrate its superior performance compared to conventional 2D materials. ZnSnP2S6 features an indirect band gap of 2.59 eV and pronounced optical anisotropy, with strong absorption spanning the visible to ultraviolet regions. Notably, it exhibits ultrahigh electron mobility of up to 11,341.95 cm2V−1 s−1, significantly exceeding that of many well-known 2D photocatalysts. The conduction and valence band edges straddle the redox potential window for water splitting over a wide pH range (0–12), and the material shows low overpotentials for both hydrogen and oxygen evolution reactions. Combined with its favorable electronic, structural, thermal, and mechanical stability, monolayer ZnSnP2S6 emerges as a highly promising candidate for efficient 2D photocatalytic water splitting applications.

Graphical Abstract