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. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

This study discusses the photocatalytic properties of GaN/CNs heterojunctions using first-principles calculations, showing that the GaN/C2N heterojunction can effectively separate photogenerated electron and hole pairs. Adjusting the CBM position of the GaN/C2N heterojunction can enhance its hydrogen evolution capability, while GaN/g-C3N4 heterojunction is suitable for optoelectronic devices.