α-Silicene as oxidation-resistant ultra-thin coating material
Beilstein Journal of Nanotechnology, cilt.8, sa.1, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 8 Sayı: 1
- Basım Tarihi: 2017
- Doi Numarası: 10.3762/bjnano.8.182
- Dergi Adı: Beilstein Journal of Nanotechnology
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Anahtar Kelimeler: coating material, density functional theory, oxidization, silicene, silver
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Dokuz Eylül Üniversitesi Adresli: Hayır
Özet
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.