Two-dimensional CdS/g-C6N6 heterostructure used for visible light photocatalysis

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.