The Schottky barrier of heterojunction improves the photocatalytic efficiency in graphene-like composites

Two-dimensional graphene-like composites not only have rich structures but also have excellent properties, such as good malleability, a large surface area. Therefore, two-dimensional graphene-like composites have great potential in the field of photocatalysis. In this paper, we have designed a two-dimensional graphene-like composites, its primitive contains 13 C atoms, 5 N atoms, and 1H atom, so it is called g-C13N5H. We study the graphene-like composite g-C(13)N(5)Husing first principles calculations. By studying the electronic structure of g-C13N5H, we judge whether it can be used as a photocatalytic material. Its band gap is 2.19 eV using HSE06 mixed functionals. In contrast with the redox potential of the water, the valence band maximum and conduction band minimum of this material is appropriate. The g-C(13)N(5)Hcan absorb partially visible light, so it can break water down. Finally, we adopt a heterojunction that form Schottky barriber. The Schottky barriber improve the photocatalytic efficiency.

Automated summary

This paper investigates the potential of a new two-dimensional graphene-like composite g-C13N5H as a photocatalytic material. By using first principles calculations and studying the electronic structure, it is found that g-C13N5H has an appropriate band gap and band edge positions for absorbing light and breaking down water. To further enhance the photocatalytic efficiency, a heterojunction with a Schottky barrier is also employed.