Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene
Beilstein Journal of Nanotechnology, cilt.8, sa.1, ss.1742-1748, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 8 Sayı: 1
- Basım Tarihi: 2017
- Doi Numarası: 10.3762/bjnano.8.175
- Dergi Adı: Beilstein Journal of Nanotechnology
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1742-1748
- Anahtar Kelimeler: density functional theory, diffusion, Li atom, silicene, ultra-thin materials
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Dokuz Eylül Üniversitesi Adresli: Hayır
Özet
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.