Photonics / Fotonik

Permanent URI for this collectionhttps://hdl.handle.net/11147/2590

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  • Article
    Citation - WoS: 3
    Citation - Scopus: 2
    ?-Silicene as Oxidation-Resistant Ultra-Thin Coating Material
    (Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017) Kandemir, Ali; İyikanat, Fadıl; Bacaksız, Cihan; Şahin, Hasan
    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.
  • Article
    Citation - WoS: 1
    Citation - Scopus: 1
    Adsorption and Diffusion Characteristics of Lithium on Hydrogenated ?- and Ss-Silicene
    (Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017) İyikanat, Fadıl; Kandemir, Ali; Bacaksız, Cihan; Şahin, Hasan
    Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.