Electronic and optical properties of graphene/molybdenite bilayer composite

Since its discovery, graphene has been the object of study for several and manifold applications, ranging from photocatalysis to mechanics electronics materials. However, use pure in certain opto- microelectronic applications is sometimes limited because zero band gap. Among different methods widen gap, present work attention focused on so-called van der Waals composites (or heterostructures, or heterojunctions), namely stacking two monolayers materials that are held together by weak interactions. An interesting composite graphene/molybdenite (MoS2) heterostructure, where second material a bidimensional semiconductor characterized strong in-plane covalent bonds out-of-plane interactions, which means it possible exfoliate MoS2 into atomic thickness. Also, crystallographic point view, both monolayer molybdenite (MoS2-1H) have 2D hexagonal lattice their could be structurally favourable. In this work, electronic structure density states, complex dielectric function optical properties stacked bilayer heterojunction graphene/MoS2-1H were calculated compared single molybdenite, understand how interaction between may alter above cited properties. The analysis clearly showed small direct gap related transition π→π∗ (ca. 2.5 meV) correspondence high symmetry K. also, as expected, some important variations visible-light spectral region. results obtained future development kind similar with tailored