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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:36376 |
| Date | 13 January 2020 |
| Creators | Kvashnin, D. G., Sorokin, P. B., Seifert, G., Chernozatonskii, L. A. |
| Publisher | Royal Society of Chemistry |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 1463-9084, 10.1039/c5cp04286k, info:eu-repo/grantAgreement/Ministry of Education and Science of the Russian Federation/Programm von NUST ''MISiS/K2-2015-033/ |
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