Janus Ga<sub>2</sub>SeTe/In<sub>2</sub>SSe heterostructures: tunable electronic, optical, and photocatalytic properties
Heng-Fu Lin, Huiying Liu, Min Wang, Shu-Shen Wang, Tingping Hou, Kaiming Wu
Abstract
SSe heterostructures with an alternative chalcogen atom layer sequence and five potential stacking configurations, and find that the most energy favorable stacking pattern is AB stacking for each model. The heterostructures form type II alignment with a direct band gap. Moreover, the band gap values are highly dependent on the magnitude of the electric dipole, which is related to the sublayer intrinsic dipole direction and interface charge transfer. Additionally, the optical absorption of the heterostructures is intensified in the visible and ultraviolet regime. Furthermore, we predict two heterostructures with the band edge straddling the water redox potential level. These findings can help in understanding the tailored properties of the heterostructures based on Janus two-dimensional materials, and guide experiments in designing novel optoelectronic devices.