Stability of a Two-Layer Silicene on a Nickel Substrate upon Intercalation of Lithium

Glass Physics and Chemistry, 2020, V. 46, I. 4, P. 321-328

A.Y. Galashev and O.R. Rakhmanova

Abstract — The processes of lithization and delithization of a perfect and defective (containing monovacancies) silicene channel located on an Ni(111) substrate are studied in a molecular-dynamic (MD) experiment. It is shown that such a system can exist up to 1 ns in time without destruction. The limiting amount of lithium ions intercalated into the silicene channel modified by monovacancies is 20% higher than for a defect-free structure. At the same time, the silicene sheets are not destroyed and retain their integrity. The predominant observed arrangement of lithium atoms in the channel is above the centers of the hexagonal silicon rings. In the channel formed by perfect silicene, the lithium mobility coefficient is twice as high as in a defective structure. In general, nickel as a substrate for a silicene channel can be a promising material in terms of achieving high dynamic capacity of a silicene electrode for lithium-ion batteries.

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