查看文章

We have calculated and discussed the electronic and optical properties of two-dimensional (2D) CdS/g-C₆N₆ heterostructures by using hybrid density functional of HSE06. The CdS and g-C₆N₆ can form CdS/g-C₆N₆ heterostructures through weak van der Waals (vdW) interactions. The CdS/g-C₆N₆ composites are indirect bandgap semiconductors and type-II heterostructures. The visible light absorbtion of CdS/g-C₆N₆ composites is obviously improved, and the band alignment is beneficial for spontaneous water redox reactions. Furthermore, the electrons migrating from CdS layer to g-C₆N₆ leads to the built-in electric field formation, which promotes the effective separation of photogenerated carriers. These factors imply CdS/g-C₆N₆ composites are promising visible light water-splitting photocatalysts.