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

Abstract

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.