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

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. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates a new heterostructure form of SiC and BS with well-defined type-II alignment, showing high potential for efficient use of light. The results suggest that electric field and strain can regulate band alignment and effectively separate light-induced carriers in space.