Band gap tuning of 1T-MoS2/SiC bilayers with normal strain: A density functional study

The structure and electronic properties of 1T-MoS2/SiC van der Waals (vdW) bilayer 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 bilayer and the band gap monotonically increases from 0.0 to 0.37 eV. By contrast, under a tensile strain, the 1T-MoS2/SiC vdW bilayer is always a zero-gap material The results also imply that electrons are likely to transfer from 1T-MoS2 to SiC monolayer due to the deeper potential of SiC monolayer. The variations of band gap are owing to different states of Mo, S, and C atoms in conduction and valence bands. The predicted tunable band gap of the 1T-MoS2/SiC vdW bilayer is very promising for its potential use in nanodevices.