The First Principles Calculations of the Interaction between Li, Na, and K Atoms and Silicene

Interaction between Li, Na, and K atoms and autonomous silicene is investigated using the density functional theory. The energies of adsorption and bond distances of Si–Me for different positions of adsorbed alkali-metal atoms are calculated. The band structure of the silicene–Me systems in a generalized gradient approximation is determined. It is found that metallic conductivity can result from either substituting an atom of Si for an atom of Li, or the one-sided complete adsorption of silicene by atoms of Na. It is shown that the adsorption of atoms of K does not result in the formation of metallic conductivity, but it does ensure lower values of the energy gap than that obtained via the adsorption of atoms of Li or Na.