title: Graphene adhesion on MoS₂ monolayer: an ab initio study.
abstract: The geometric and electronic structures of graphene adsorption on MoS(2) monolayer have been studied by using density functional theory. It is found that graphene is bound to MoS(2) 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 MoS(2). A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS(2)/graphene hybrid accompanied by a small band-gap (2 meV) opening due to the variation of on-site energy induced by MoS(2). 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.
authors.affiliation: School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
authors.forename: Yandong
authors.initials: Y
authors.lastname: Ma
authors.forename: Ying
authors.initials: Y
authors.lastname: Dai
authors.forename: Meng
authors.initials: M
authors.lastname: Guo
authors.forename: Chengwang
authors.initials: C
authors.lastname: Niu
authors.forename: Baibiao
authors.initials: B
authors.lastname: Huang
mesh_terms: D000327:Adsorption; D004220:Disulfides / Q000737:chemistry*; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008982:Molybdenum / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D004220:Disulfides; D006108:Graphite; D008982:Molybdenum; C082964:molybdenum disulfide