Van der Waals heterostructures based on SiC-BS: A promoted photocatalytic properties for water splitting

Highlights: • The electronic properties of SiC-BS are systemically explored. • The heterostructures are endowed with a lower effective mass and a better transport characteristic. • Compositing SiC with BS can markedly enhance the structural stability in the water splitting reaction process. Motivated by the previous study of electronic properties of the two-dimensional (2D) hexagonal structure of group III-VI binary monolayers, this work further investigates the band edge alignment, charge transfer and strain response based on the density functional theory (DFT). We here combine monolayer SiC and BS through van der Waals (vdW) interaction to obtain a new heterostructure form with well-defined type-II alignment. Their potential applications for an efficient use of light have also been systematic studied. This work proves that SiC-BS heterostructures can fully meet all ideal criteria and have much better mobility priorities than that of pristine structures. The results indicate that the applied electric field can regulate the band alignment between type-I and type-II, while the applied strain can maintain three heterostructures in a relatively wide range of type-II character to effectively separate light induced carriers in space.