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Abstract <p>Two-dimensional van der Waals heterostructures (vdWHs) have garnered significant attention owing to their promising applications in photocatalytic water splitting. Developing efficient photocatalysts with low recombination rate of photogenerated carriers and superb optical property remains a stern challenge. Here, the electronic and photocatalytic performances of WSi<sub>2</sub>N<sub>4</sub>/C<sub>2</sub>N vdWH were examined applying first-principles approach. Research results demonstrate that WSi<sub>2</sub>N<sub>4</sub>/C<sub>2</sub>N vdWH has sufficient thermodynamic stability. WSi<sub>2</sub>N<sub>4</sub>/C<sub>2</sub>N vdWH possesses a staggered band arrangement with direct HSE06 band gap of 1.501&#xa0;eV. Built-in electric field directing from WSi<sub>2</sub>N<sub>4</sub> to C<sub>2</sub>N can facilitate photogenerated carrier transfer along direct Z-shaped path, which is advantageous for effective electron-hole separations. Importantly, WSi<sub>2</sub>N<sub>4</sub>/C<sub>2</sub>N vdWH shows appropriate band edge positions that satisfy criteria for efficient photocatalyst and displays a more outstanding light absorption capacity than WSi<sub>2</sub>N<sub>4</sub> monolayer and C<sub>2</sub>N monolayer. This present study offers theoretical support for designing and preparing WSi<sub>2</sub>N<sub>4</sub>/C<sub>2</sub>N vdWH.</p>

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First-Principles Study on Direct Z-Scheme WSi2N4/C2N van der Waals Heterostructure Photocatalyst

  • 期刊论文

  • 发表日期：

    2025年9月16日

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  • Xiang Wang,
  • Lina Yuan,
  • Tianhang Deng,
  • Chengyong Xu,
  • Jianwen Li

摘要

Abstract

Two-dimensional van der Waals heterostructures (vdWHs) have garnered significant attention owing to their promising applications in photocatalytic water splitting. Developing efficient photocatalysts with low recombination rate of photogenerated carriers and superb optical property remains a stern challenge. Here, the electronic and photocatalytic performances of WSi2N4/C2N vdWH were examined applying first-principles approach. Research results demonstrate that WSi2N4/C2N vdWH has sufficient thermodynamic stability. WSi2N4/C2N vdWH possesses a staggered band arrangement with direct HSE06 band gap of 1.501 eV. Built-in electric field directing from WSi2N4 to C2N can facilitate photogenerated carrier transfer along direct Z-shaped path, which is advantageous for effective electron-hole separations. Importantly, WSi2N4/C2N vdWH shows appropriate band edge positions that satisfy criteria for efficient photocatalyst and displays a more outstanding light absorption capacity than WSi2N4 monolayer and C2N monolayer. This present study offers theoretical support for designing and preparing WSi2N4/C2N vdWH.