Tunable electronic properties of MoS2/ReS2 van der Waals heterostructure from first-principles study

The structure and electronic properties of the MoS2/ReS2 van der Waals (vdW) heterostructures under the influence of normal strain have been investigated by the first-principles method. Our results reveal that the compressive strain has much influence on the band gap of the vdW heterostructures. The MoS2/ReS2 vdW heterostructures transform from a direct gap semiconductor to an indirect one and the value of band gap monotonically decreases from 1.38 to 0.97 eV. The variations of band gap are owing to different states of Re, Mo, and S atoms in the conduction band and valence band. The results also imply that electrons are likely to transfer from ReS2 to MoS2 monolayer due to the deeper potential of MoS2 monolayer. The predicted normal strain tunable band gap of the MoS2/ReS2 vdW heterostructures is very promising for its potential use in nanodevices.