Abstract
This investigation holds the search for optimum sites for Lithium on Silicene
Monolayer, by studying the adsorption energy on putting the Lithium atom on different
possible sites. The center of the hexagonal structure in silicene was found to be the
most favourable site. Using transition state search (TSS) the optimized stable state is
confirmed. A low Diffusion Energy Barrier (DEB) of 0.348 eV indicates that the
adsorption of Li over silicene can occur easily. Multiple adsorptions are considered, up
to 4 Li atoms upon silicene substrate. The metallic property of pristine silicene is
maintained throughout Li atom adsorption. Large adsorption energy in each of the
adsorption suggests that silicene may be promising for Li-based battery material.
Keywords: Diffusion energy barrier, Lithium, Lithium-ion battery , Silicene monolayer.
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