Issue 43, 2015
From the journal:

Physical Chemistry Chemical Physics

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

D. G. Kvashnin,*ab   P. B. Sorokin,ab   G. Seifertc  and  L. A. Chernozatonskiia  

* Corresponding authors

a Emanuel Institute of Biochemical Physics of RAS, 119334 Moscow, Russian Federation
E-mail: dgkvashnin@gmail.com

b National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, Russian Federation

c Technische Universitaet Dresden, Bergstr. 66b, Dresden, Germany

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

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Article information

DOI
https://doi.org/10.1039/C5CP04286K
Article type
Paper
Submitted
22 Jul 2015
Accepted
21 Sep 2015
First published
21 Sep 2015

Phys. Chem. Chem. Phys., 2015,17, 28770-28773

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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

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