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-C 7 N 7 H 1 . The stability of g-C 7 N 7 H 1 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-C 7 N 7 H 1 are situated around the water redox potential , enabling the absorption of visible light . Our analysis indicates that g-C 7 N 7 H 1 is a viable photocatalytic material. To enhance its photocatalytic performance, we explored multilayer stacking, AlN/g-C 7 N 7 H 1 heterojunctions , and graphene/g-C 7 N 7 H 1 heterojunctions . This study offers valuable insights into the application of such photocatalytic materials. • Introduces g-C 7 N 7 H 1 , a novel graphene-like composite with potential in photocatalysis. • Shows g-C 7 N 7 H 1 stability via molecular dynamics, confirming its practical viability. • Examines g-C 7 N 7 H 1 's electronic properties, emphasising its photocatalytic potential. • The photocatalytic performance of g-C 7 N 7 H 1 has been enhanced through various methods.