Potential application in the photocatalysis field of a carbon nitrogen material and methods to improve photocatalytic efficiency

Because two-dimensional graphene-like materials have great application potential in photocatalysis, we designed a new graphene-like material named g-C4N3H. It consists of four carbon atoms, three nitrogen atoms, and one hydrogen atom. Firstly, the stability of the structure was verified by molecular dynamics simulation. Then, the electronic properties of the structure, such as band gap and light absorption spectrum, were studied using first principles. The calculated band gap is 2.62 eV, and the edge potential is outside the redox potential of water, which can be used as a photocatalytic material to obtain hydrogen through water cracking and solar energy. To improve its catalytic performance, we improve the photocatalytic efficiency by stacking layers and forming a Schottky barrier. Our study provides more ideas for the application of these materials in photocatalysis.