Defect-engineered 2D/2D hBN/g-C3N4 Z-scheme heterojunctions with full visible-light absorption: Efficient metal-free photocatalysts for hydrogen evolution

2D/2D hBN/g-C3N4 nanocomposites with good photocatalytic activity have been successfully prepared, and fortunately defected 2D material heterojunction opens up new possibilities for high-efficiency photocatalysts. However, its photocatalytic performance and mechanism in splitting water have not been thoroughly explored. Herein, using the state-of-theart TDHF-HSE06 method, 2D/2D hBN/g-C3N4 nanocomposites with different defected types were discussed in detail, including C atoms doping and natural point vacancies. We demonstrate that the defect-induced Z-scheme vdW heterojunction is a key for excellent photocatalytic performance. Compared to perfect hBN/g-C3N4, the defected hBN/g-C3N4 heterojunctions have stronger interfacial interaction with more than 20 times of charge transfer. And it even has full visible-light response due to the suitable band gap width. More importantly, the Z-scheme band edge potentials have perfect redox capacity for water splitting at both PH = 0 and 7. The findings not only explain the existing experimental phenomena, but also provide new insights into the design of high-efficiency metal-free photocatalysts.