Publication
Title
Adsorption and diffusion characteristics of lithium on hydrogenated $\alpha$- and $\beta$-silicene
Author
Abstract
 Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer alpha- and beta-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both alpha- and beta-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-alpha-Si is much higher than that on H-beta-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 alpha-and beta-silicene are promising platforms for Li-storage applications.
Language
English
Source (journal)
Beilstein journal of nanotechnology
Publication
2017
ISSN
2190-4286
Volume/pages
8 (2017) , p. 1742-1748
ISI
000408664600001
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject