First-principles study of the structural and electronic properties of MoS2–WS2and MoS2–MoTe2monolayer heterostructures

Using first-principles calculations, we have systematically investigated the geometric and electronic structure of MoS2–WS2 and MoS2–MoTe2 monolayer (ML) heterostructures. Analysis of the variation of the total density of states and partial density of states of the specific atoms in the interfaces demonstrates that the two heterostructures show rather different properties and different changes from the initial MoS2 ML. The MoS2–WS2 ML heterostructure is still a semiconductor with a band gap of 1.58 eV, which is smaller than that of MoS2 and WS2 MLs. However, the strong interactions between MoS2and MoTe2 at the interfacial sites induce the MoS2–MoTe2 ML heterostructure to display metallic characteristics. Our results indicate that the ML heterostructures of MoS2–WS2 and MoS2–MoTe2 are expected to be a possible way to extend the application of the transition-metal dichalcogenides.