[84] A theoretical study on tuning band gaps of monolayer and bilayer SnS₂ and SnSe₂ under external stimuli

Based on density functional theory, we systematically study the mechanical and electronic properties of monolayer and bilayer SnS₂ and SnSe₂. The electronic properties of these layers can be significantly tuned by applying in-plane strains and electric fields perpendicular to the sheets. The band gaps of monolayer SnS₂ and SnSe₂ slightly increase with the in-plane tensile strains, and they start to decrease after critical strains (5% for monolayer SnS₂ and 7% for monolayer SnSe₂). The band gaps of bilayer SnS₂ and SnSe₂ have a similar tendency to the monolayers with smaller critical strains (1% for bilayer SnS₂ and 2% for bilayer SnSe₂), which enables a semiconductor-to-metal transition at 10% strain for bilayer SnSe₂. We also find that an external electric field perpendicular to bilayer SnS₂ and SnSe₂ modulates their electronic band gaps. Semiconductor-to-metal transitions are achieved at the electric fields of 0.27 V/Å for bilayer SnS₂ and 0.13 V/Å for bilayer SnSe₂.