|
Title
|
|
|
|
-Silicene as oxidation-resistant ultra-thin coating material
| |
|
Author
|
|
|
|
| |
|
Abstract
|
|
|
|
| By performing density functional theory (DFT)-based calculations, the performance of alpha-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 O-2 molecules. It is known that when single-layer silicene is formed on the Ag(111) surface, the 3 x 3-reconstructed phase, alpha-silicene, is the ground state. Our investigation reveals that as a coating layer, alpha-silicene (i) strongly absorbs single O atoms and (ii) absorbs O-2 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) alpha-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. |
| |
|
Language
|
|
|
|
English
| |
|
Source (journal)
|
|
|
|
Beilstein journal of nanotechnology
| |
|
Publication
|
|
|
|
2017
| |
|
ISSN
|
|
|
|
2190-4286
| |
|
Volume/pages
|
|
|
|
8
(2017)
, p. 1808-1814
| |
|
ISI
|
|
|
|
000408666300001
| |
|
Full text (Publisher's DOI)
|
|
|
|
| |
|