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<p>In recent years,&#xa0;van der Waals (vdW) heterostructures have been widely exploited to construct two-dimensional (2D) material systems owing to their exceptional electronic properties. It is found that the InSe/MoSi₂N₄ vdW heterostructure features Type-II band alignment, making it a promising candidate for high-efficiency photocatalysis. In the present work, we further explore the electronic and photocatalytic characteristics of the 2D InSe/MoSi<sub>2</sub>N<sub>4</sub> heterostructure via density functional theory (DFT) and nonadiabatic molecular dynamics (NAMD) simulations. Our results reveal that the interlayer hole transfer time is approximately 344&#xa0;fs, which is obviously faster than the photoexcited carrier lifetime of 168&#xa0;ps, indicating that the InSe/MoSi<sub>2</sub>N<sub>4</sub> heterojunction has the high spatially separated efficiency. Besides, the heterojunction possesses suitable overpotential for OER (1.15&#xa0;V). Owing to these outstanding properties, it is suggested that 2D InSe/MoSi<sub>2</sub>N<sub>4</sub> heterojunction can achieve spontaneous photocatalytic water splitting under adequate illumination.</p>

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First principles approach to investigate the photoexcited carrier dynamics of 2D InSe/MoSi2N4 heterojunction for photocatalytic water splitting

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Shuai Zhao,
  • Guangyao Tian,
  • Qianqian Ji,
  • Xin Wei

摘要

In recent years, van der Waals (vdW) heterostructures have been widely exploited to construct two-dimensional (2D) material systems owing to their exceptional electronic properties. It is found that the InSe/MoSi₂N₄ vdW heterostructure features Type-II band alignment, making it a promising candidate for high-efficiency photocatalysis. In the present work, we further explore the electronic and photocatalytic characteristics of the 2D InSe/MoSi2N4 heterostructure via density functional theory (DFT) and nonadiabatic molecular dynamics (NAMD) simulations. Our results reveal that the interlayer hole transfer time is approximately 344 fs, which is obviously faster than the photoexcited carrier lifetime of 168 ps, indicating that the InSe/MoSi2N4 heterojunction has the high spatially separated efficiency. Besides, the heterojunction possesses suitable overpotential for OER (1.15 V). Owing to these outstanding properties, it is suggested that 2D InSe/MoSi2N4 heterojunction can achieve spontaneous photocatalytic water splitting under adequate illumination.