Boron-doped silicene as a promising anode for Li-ion batteries*

Two-dimensional (2D) materials as electrodes are the trend for future Li-ion battery technology. By using first-principles calculations, we investigate the adsorption of Li-ions on boron-doped silicene as a potential electrode material. We identified the most stable adsorption sites and their corresponding adsorption energies for the adsorption of Li adatoms on the doped silicene. Then, we increase the ion concentration to examine the impact of Li-ions on the stability and structure of the material. With Bader charge analysis, we confirm the charge transfer from the Li-ion to doped silicene and use that to calculate a high specific capacity for the B-doped silicene. We then used the nudged elastic band method to analyze the energy barriers of Li-ion diffusion along the surface and through the hexagonal hollow of the monolayer. Our findings reveal the potential application of B-doped silicene as an electrode material in lithium batteries.