Metallic states by angular dependence in 2H-MoS2 slabs

•Moiré Patterns from HRTEM in 2H-MoS2 are caused due to rotation between two slabs at (0001) c-axis.•DFT calculations reflect a transition from semiconductor to metallic state when are rotating.•Semiconductor to metallic is reversible as indicated by band structure calculations. Angular dependence o...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Computational materials science 2014-03, Vol.84, p.18-22
Hauptverfasser: Ramos, Manuel A., Chianelli, Russell, Enriquez-Carrejo, Jose Luis, Gonzalez, Gabriel A., Berhault, Gilles
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:•Moiré Patterns from HRTEM in 2H-MoS2 are caused due to rotation between two slabs at (0001) c-axis.•DFT calculations reflect a transition from semiconductor to metallic state when are rotating.•Semiconductor to metallic is reversible as indicated by band structure calculations. Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12° with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10° of rotation. Further analysis of the band structure in range of 0°
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2013.11.038