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α-Silicene as oxidation-resistant ultra-thin coating material.
Ali Kandemir1, Fadil Iyikanat2, Cihan Bacaksiz2
1Department of Materials Science and Engineering, Izmir Institute of Technology, 35430, Izmir, Turkey.
Beilstein Journal of Nanotechnology
|September 15, 2017
Summary
Single-layer silicene acts as a robust oxidation-resistant coating on silver surfaces. This material effectively blocks oxygen penetration, showing promise for ultra-thin protective applications.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- The Ag(111) surface is highly reactive towards oxygen atoms and molecules.
- Single-layer silicene, specifically the α-silicene phase, is the stable form on Ag(111).
Purpose of the Study:
- To investigate the efficacy of α-silicene as an oxidation-resistant coating on Ag(111).
- To understand the interaction mechanisms between oxygen and the α-silicene/Ag(111) system.
Main Methods:
- Density Functional Theory (DFT)-based calculations were employed.
- Analysis of oxygen atom and molecule adsorption on α-silicene.
Main Results:
- α-silicene strongly absorbs individual oxygen atoms.
- It facilitates the dissociation of O2 molecules, breaking the O-O bond.
- Even favorable oxygen penetration sites on α-silicene present high-energy barriers.
- The presence of absorbed oxygen enhances the protective and reduces the permeability of α-silicene.
Conclusions:
- Single-layer α-silicene demonstrates significant potential as an ultra-thin oxidation-protective coating.
- Its ability to absorb and dissociate oxygen, coupled with high energy barriers, makes it an effective barrier material.
