Enhanced lithium adsorption and diffusion on silicene nanoribbons

Abstract

For developing lithium (Li)-ion batteries with large energy densities and high rate capabilities, it is crucial that electrode materials show good reactivity with charge carrying Li ions, and simultaneously allow for their fast transport. Using first principles density functional theory calculations, here we investigate the interaction of Li with the edges of monolayer as well as multilayer silicene and identify the low energy Li binding sites and the pathways for Li diffusion. Both Li binding and diffusion are found to be significantly controlled by the morphology of the silicene edges. We show that among known structural forms of silicon, monolayer silicene edges provide the strongest bind..