title: MoS₂ decoration by Mo-atoms and the MoS₂-Mo-graphene heterostructure: a theoretical study.
abstract: Here we propose a completely new covalent heterostructure based on graphene and self-decorated MoS2 monolayers. Detailed investigation of the decoration process of the MoS2 surface by Mo adatoms was performed using first principles DFT methods. Comparison between valence-only and semicore pseudopotentials was performed to correctly describe the interaction between Mo adatoms and the MoS2 surface. It was found that self-decoration by Mo atoms is favorable from an energetic point of view. We studied in detail various decoration paths of Mo atoms on the MoS2 surface. The strong variation of electronic properties after the decoration of MoS2 was found. The impact of the presence of Mo adatoms on the electronic properties of the graphene/MoS2 heterostructure was shown.
authors.affiliation: Emanuel Institute of Biochemical Physics of RAS, 119334 Moscow, Russian Federation. dgkvashnin@gmail.com and National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation.
authors.forename: D G
authors.initials: DG
authors.lastname: Kvashnin
authors.affiliation: Emanuel Institute of Biochemical Physics of RAS, 119334 Moscow, Russian Federation. dgkvashnin@gmail.com and National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation.
authors.forename: P B
authors.initials: PB
authors.lastname: Sorokin
authors.affiliation: Technische Universitaet Dresden, Bergstr. 66b, Dresden, Germany.
authors.forename: G
authors.initials: G
authors.lastname: Seifert
authors.affiliation: Emanuel Institute of Biochemical Physics of RAS, 119334 Moscow, Russian Federation. dgkvashnin@gmail.com.
authors.forename: L A
authors.initials: LA
authors.lastname: Chernozatonskii
mesh_terms: D004220:Disulfides / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D008962:Models, Theoretical; D008982:Molybdenum / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D004220:Disulfides; D006108:Graphite; D008982:Molybdenum; C082964:molybdenum disulfide