GaN/Surface-modified graphitic carbon nitride heterojunction: Promising photocatalytic hydrogen evolution materials

The coupling of two-dimensional (2D) layered materials is an effective way to realize photocatalytic hydrogen production. Herein, using first-principles calculations, the photocatalytic properties of GaN/CNs heterojunctions formed by two different graphite-like carbon nitride materials and GaN monolayer are discussed in detail. The results show that the GaN/C2N heterojunction can promote the effective separation of photogenerated electron and hole pairs, which is attributed to its type-II band orientation and high carrier mobility. However, the low overpotential of GaN/C2N for photocatalytic hydrogen production limits the photocatalytic performance. On this basis, we adjust the CBM position of the GaN/C2N heterojunction by applying an electric field to enhance its hydrogen evolution capability. In addition, the GaN/g-C3N4 is a type-I heterojunction, which is suitable for the field of optoelectronic devices. This work broadens the field of vision for the preparation of highly efficient photocatalysts.