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Visible-Light-Driven Spontaneous Water Splitting in a 2D Janus WSSe/GaO Z-Scheme Heterostructure.

Lu Liu1, Liang Xu1,2, Qiyun Wang1

  • 1Nanchang Key Laboratory of Energy Storage and Optoelectronic Technology, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|April 25, 2026
PubMed
Summary

This study introduces a novel 2D Janus WSSe/GaO heterostructure for efficient solar water splitting. This advanced photocatalyst achieves a high solar-to-hydrogen efficiency, paving the way for sustainable hydrogen production.

Keywords:
Z‐scheme heterojunctionfirst‐principles calculationsintrinsic polarizationphotocatalystsolar‐to‐hydrogen efficiency

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Renewable Energy

Background:

  • Solar water splitting is crucial for carbon neutrality, but requires efficient, stable photocatalysts.
  • Two-dimensional (2D) Z-scheme heterostructures and Janus materials show promise for enhanced photocatalysis.

Purpose of the Study:

  • To systematically investigate a 2D Janus WSSe/GaO heterostructure for photocatalytic water splitting.
  • To evaluate its potential for efficient and stable hydrogen production without sacrificial agents.

Main Methods:

  • First-principles calculations were employed to study the electronic and optical properties of the WSSe/GaO heterostructure.
  • Band alignment and charge separation mechanisms were analyzed.

Main Results:

  • The WSSe/GaO heterostructure exhibits high electron mobility (1864.53 cm² V⁻¹ s⁻¹) and broadband visible-light absorption.
  • A Z-scheme band alignment facilitates spontaneous water splitting for hydrogen production.
  • A theoretical solar-to-hydrogen conversion efficiency of 20.99% was achieved.

Conclusions:

  • The 2D Janus WSSe/GaO heterostructure is a highly promising material for efficient solar water splitting.
  • Janus-based Z-scheme heterostructures offer significant potential for advanced photocatalysis.
  • This research provides a theoretical foundation for the experimental synthesis of such materials.