Investigation of WS2 thin films on TiO2(101) surface
- Date
- Jun 19, 2017
- Time
- 11:00 AM - 12:00 PM
- Speaker
- Sadegh Ghaderzadeh
- Affiliation
- University of Teheran
- Language
- en
- Main Topic
- Materialien
- Other Topics
- Materialien, Physik
- Host
- Grit Rötzer
- Description
- Based on Density Functional Theory (DFT), the project applied the pseudo-potential approach as implemented in Quantum Espresso computational package. TiO2(101) surface covered with a WS2 mono-layer was simulated. We found 10 different metastable configurations, for which some electronic-structure calculations were performed, including electronic band structure, Density of States (DOS), and Charge Density. For these metastable configurations, the interface between TiO2 and WS2 layers were subsequently analyzed according to the mentioned electronic-structure calculations. Finally, the Nudged Elastic Band (NEB) method was applied in order to find minimum-energy paths of transitions. Using these results, the synthesizability of the configurations and the possibility for solar cell applications were discussed. .
- Links
Last modified: Jun 19, 2017, 9:39:02 AM
Location
Leibniz Institut für Festkörper- und Werkstoffforschung Dresden (A2E.30, IFW Dresden)Helmholtzstraße2001069Dresden
- Homepage
- http://www.ifw-dresden.de
Organizer
Leibniz Institut für Festkörper- und Werkstoffforschung DresdenHelmholtzstraße2001069Dresden
- Homepage
- http://www.ifw-dresden.de
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