Forming various heterojunctions to improve the separation rate of electrons and holes in g-C7N7H1 for water splitting

With the advancement of photocatalytic technology, two-dimensional graphene-like materials have emerged as highly promising due to their diverse structures, excellent flexibility, and large surface area. In this study, we designed a two-dimensional graphene-like composite material consisting of 7 carbon atoms, 7 nitrogen atoms, and 1 hydrogen atom, named g-C7N7H1. The stability of g-C7N7H1 was confirmed through molecular dynamics simulations. Using first-principles methods, we examined its electronic structure properties, including band structure, density of states, and optical absorption spectra. Using the HSE06 hybrid functional, a band gap of 2.72 eV was calculated. The conduction band minimum and valence band maximum of g-C7N7H1 are situated around the water redox potential, enabling the absorption of visible light. Our analysis indicates that g-C7N7H1 is a viable photocatalytic material. To enhance its photocatalytic performance, we explored multilayer stacking, AlN/g-C7N7H1 heterojunctions, and graphene/g-C7N7H1 heterojunctions. This study offers valuable insights into the application of such photocatalytic materials. [Display omitted] •Introduces g-C7N7H1, a novel graphene-like composite with potential in photocatalysis.•Shows g-C7N7H1 stability via molecular dynamics, confirming its practical viability.•Examines g-C7N7H1's electronic properties, emphasising its photocatalytic potential.•The photocatalytic performance of g-C7N7H1 has been enhanced through various methods.