Jump to main content
Jump to site search

Issue 43, 2015
Previous Article Next Article

MoS2 decoration by Mo-atoms and the MoS2–Mo–graphene heterostructure: a theoretical study

Author affiliations

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.

Graphical abstract: MoS2 decoration by Mo-atoms and the MoS2–Mo–graphene heterostructure: a theoretical study

Back to tab navigation

Publication details

The article was received on 22 Jul 2015, accepted on 21 Sep 2015 and first published on 21 Sep 2015


Article type: Paper
DOI: 10.1039/C5CP04286K
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 28770-28773
  •   Request permissions

    MoS2 decoration by Mo-atoms and the MoS2–Mo–graphene heterostructure: a theoretical study

    D. G. Kvashnin, P. B. Sorokin, G. Seifert and L. A. Chernozatonskii, Phys. Chem. Chem. Phys., 2015, 17, 28770
    DOI: 10.1039/C5CP04286K

Search articles by author

Spotlight

Advertisements