The electronic structure and the optical properties of Graphene/MoS₂ heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS₂. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS₂ are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.
Keywords: electronic structure; graphene/MoS2 heterostructure; optical properties.