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

• Published in: Physical chemistry chemical physics : PCCP Vol. 17; no. 43; pp. 2877 - 28773
• Main Authors: Kvashnin, D. G, Sorokin, P. B, Seifert, G, Chernozatonskii, L. A
• Format: Journal Article
• Language: English
• Published: England 21.11.2015
• Subjects: Disulfides - chemistry; Graphite - chemistry; Models, Theoretical; Molybdenum - chemistry; Surface Properties
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c5cp04286k

Here we propose a completely new covalent heterostructure based on graphene and self-decorated MoS 2 monolayers. Detailed investigation of the decoration process of the MoS 2 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 MoS 2 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 MoS 2 surface. The strong variation of electronic properties after the decoration of MoS 2 was found. The impact of the presence of Mo adatoms on the electronic properties of the graphene/MoS 2 heterostructure was shown. Here we propose a completely new covalent heterostructure based on graphene and self-decorated MoS 2 monolayers.