Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting.

Many strategies have been developed to overcome the critical obstacles of fast recombination of photogenerated charges and the limited ability of semiconductor photocatalysts to absorb visible light. Considering all the novel properties of monolayered g-GaN and blue phosphorus (BlueP) which were revealed in recent studies, first-principles calculations were used to systematically investigate the structural stability, electronic energy, band alignment, band bending, and charge difference in the heterostructure formed by these two layered materials. The g-GaN/BlueP heterostructure is constructed by van der Waals (vdW) forces, and it possess a staggered band structure which induces electron transformation because of the different Fermi levels of the two layered materials. By aligning the Fermi levels, an interfacial electric field is built and it causes band bending, which can promote effective separation of photoexcited holes and electrons; the band-bending phenomenon was also calculated according to density functional theory (DFT). Moreover, effects of in-plane strain on the tuned bandgap, energy, and band edge were investigated, and the results show that the optical-absorption performance in the visible-light range can be improved. The findings reported in this paper are expected to provide theoretical support for the use of the g-GaN/BlueP vdW heterostructure as a photocatalyst for water splitting.