- AutorIn
- D. G. Kvashnin
- P. B. Sorokin
- G. SeifertTechnische Universität Dresden, Fakultät Chemie und Lebensmittelchemie, Dresden, Germany
- L. A. Chernozatonskii
- Titel
- MoS₂ decoration by Mo-atoms and the MoS₂– Mo–graphene heterostructure
- Untertitel
- a theoretical study
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-363762
- Quellenangabe
- Physical Chemistry, Chemical Physics Erscheinungsort: Cambridge
Verlag: Royal Society of Chemistry
Erscheinungsjahr: 2015
Jahrgang: 17
Heft: 43
Seiten: 28770-28773
E-ISSN: 1463-9084 - Erstveröffentlichung
- 2015
- Abstract (EN)
- 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.
- Andere Ausgabe
- Link zum Artikel, der zuerst in der Zeitschrift 'Physical Chemistry, Chemical Physics' erschienen ist.
DOI: 10.1039/c5cp04286k - Freie Schlagwörter (DE)
- Heterostruktur, Dekorationsprozess, MoS₂ Oberfläche, elektronischen Eigenschaften, Mo-Adatomen
- Freie Schlagwörter (EN)
- Heterostructure, decoration process, MoS₂ Surface, electronic properties, Mo-Adatoms
- Klassifikation (DDC)
- 540
- Verlag
- Royal Society of Chemistry, London
- Förder- / Projektangaben
- Russian Science Foundation
ID: 14-12-01217
Ministry of Education and Science of the Russian FederationProgramm von NUST ''MISiS
ID: K2-2015-033 - Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa2-363762
- Veröffentlichungsdatum Qucosa
- 13.01.2020
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis