Strain-tunable electronic and optical properties of novel MoSSe/InSe van der Waals heterostructures

van der Waals heterostructures (vdWHs) have been widely studied due to their particular properties. In this work, the electronic structure and the optical properties of MoSSe/InSe vdWH are studied by first-principles calculations, and the changes of strain modulation properties are also discussed. Theoretical research shows that the MoSSe/InSe vdWHs have an indirect band gap and the band alignments are type-I and type-II correspond to two different stacking patterns, respectively. Compared with MoSSe and InSe monolayer, the optical absorption of the MoSSe/InSe vdWH in the visible and ultraviolet region is improved. In addition, the band gap, the band alignment, and the optical absorption of the MoSSe/InSe vdWH can be effectively modulated by biaxial strain. This work provides possibilities for the application of the MoSSe/InSe vdWH in optical devices, electronic devices and photocatalysis. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the electronic structure and optical properties of MoSSe/InSe vdWH were investigated using first-principles calculations. The research revealed that the optical absorption in the visible and ultraviolet region was enhanced compared to MoSSe and InSe monolayers. Additionally, the band gap, band alignment, and optical absorption of the MoSSe/InSe vdWH could be modulated by biaxial strain.