Graphene adhesion on MoS2 monolayer: An ab initio study

The geometric and electronic structures of graphene adsorption on MoS₂ monolayer have been studied by using density functional theory. It is found that graphene is bound to MoS₂ with an interlayer spacing of 3.32 Å and with a binding energy of -23 meV per C atom irrespective of adsorption arrangement, indicating a weak interaction between graphene and MoS₂. A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS₂/graphene hybrid accompanied by a small band-gap (2 meV) opening due to the variation of on-site energy induced by MoS₂. These findings are useful complement to experimental studies of this new synthesize system and suggest a new route to facilitate the design of devices where both finite band-gap and high carrier mobility are needed.