α-Silicene as oxidation-resistant ultra-thin coating material

Beilstein Journal of Nanotechnology

Ali Kandemir¹  Hasan Sahin²  Fadil Iyikanat³  Cihan Bacaksiz³ 

[1] Department of Materials Science and Engineering, Izmir Institute of Technology, 35430, Izmir, Turkey;Department of Photonics, Izmir Institute of Technology, 35430, Izmir, Turkey;Department of Physics, Izmir Institute of Technology, 35430, Izmir, Turkey;

关键词: coating material;    density functional theory;    oxidization;    silicene, silver;   

DOI  :  10.3762/bjnano.8.182

来源: DOAJ

【 摘 要 】

By performing density functional theory (DFT)-based calculations, the performance of α-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, α-silicene, is the ground state. Our investigation reveals that as a coating layer, α-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.

【 授权许可】

Unknown