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.