The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency

We designed a new type of two-dimensional graphene-like carbon nitride material, g-C₇N₅H. Through first-principles calculations, the stability, electronic structure, optical properties, and photocatalytic performance of g-C₇N₅H were deeply explored. After confirming its good thermal stability through Ab initio molecular dynamics simulation, the band structure was calculated using PBE and the more accurate HSE06 hybrid functional method. The band gap width of this material is 3.41 eV under the HSE06 method, which may lead to limited photocatalytic activity. Further calculations of the band edge potential and light absorption spectrum showed that although g-C₇N₅H has the basic conditions for photocatalysis, its narrow light absorption range restricts the catalytic efficiency. By innovatively introducing the strategy of doping boron/phosphorus atoms at different sites, the band gap of the material was successfully reduced, and the visible light absorption boundary and intensity were expanded. This work not only reveals the potential application of two-dimensional graphene-like materials in photocatalysis but also opens up a new way to develop efficient solar energy conversion devices.