Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications

Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g−1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.