α-Silicene as oxidation-resistant ultra-thin coating material
Beilstein Journal of Nanotechnology, vol.8, no.1, 2017 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 8 Issue: 1
- Publication Date: 2017
- Doi Number: 10.3762/bjnano.8.182
- Journal Name: Beilstein Journal of Nanotechnology
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Keywords: coating material, density functional theory, oxidization, silicene, silver
- Open Archive Collection: AVESIS Open Access Collection
- Dokuz Eylül University Affiliated: No
Abstract
By performing density functional theory (DFT)-based calculations, the performance of a-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite reactive against O atoms and O2 molecules. It is known that when single-layer silicene is formed on the Ag(111) surface, the 3 × 3-reconstructed phase, a-silicene, is the ground state. Our investigation reveals that as a coating layer, a-silicene (i) strongly absorbs single O atoms and (ii) absorbs O2 molecules by breaking the strong O-O bond. (iii) Even the hollow sites, which are found to be most favorable penetration path for oxygens, serves as high-energy oxidation barrier, and (iv) α-silicene becomes more protective and less permeable in the presence of absorbed O atom. It appears that single-layer silicene is a quite promising material for ultra-thin oxidation-protective coating applications.