Electronic, dielectric and mechanical properties of MoS2/SiC hybrid bilayer: A first principle study

• Performed first principle calculations to investigate electronic, mechanical and optical responses of MoS2/SiC heterobilayer.
• The energetically favorable stackings are AA2 and AB′1.
• Electronic band gap shows tunability with applied strain and electric field.
• The stacking of heterobilayer strongly influences its mechanical properties.
• Static dielectric constant also shows tunability on heterostructuring as well as with applied train and electric field.

The electronic, mechanical and dielectric properties of lateral MoS2/SiC heterobilayer are investigated using first principles calculations. Among various stacking conformations, the energetically favorable stackings namely AA2 and AB′1 have been considered in the present study. The band gap of the heterobilayer shows reduction as compared to constituent monolayers which also remains stacking dependent. The electronic band-gap is further tunable by applying mechanical strain and perpendicular electric field that rendered heterostructures from semiconductor to metal at critical value of applied strain/field. The stacking of heterobilayer strongly influence its mechanical properties e.g. ultimate tensile strength of considered two favorable stacking differ by more than 50%; the ultimate tensile strain of 17% and 21% respectively has been calculated for two different stackings. The static dielectric constant also shows tunability on heterostructuring the constituent monolayers as well as applying strain and field. These tunable properties of MoS2/SiC may be useful for the device applications at nanoscale.

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