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...
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Veröffentlicht in: | Computational materials science 2014-03, Vol.84, p.18-22 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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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° |
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ISSN: | 0927-0256 1879-0801 |
DOI: | 10.1016/j.commatsci.2013.11.038 |