The lack of suitable anode materials is a limiting factor in the creation of a new generation of lithium-ion batteries.

The main requirements for lithium-ion batteries (LIB) of the new generation are low cost, safety, short charge time, high energy and power. This article is devoted to the testing of a new anode design, which is based on the use of silicene on an Al(111) substrate. The processes of intercalation and deintercalation of lithium in a channel formed by silicene sheets in the presence of an electric field are investigated. Sheets of perfect silicene and silicene with vacancy defects are used. The largest number of Li ions is intercalated into the channel with bivacancies. The lithium density profiles in the channels, the diffusion coeffi-cients of lithium atoms, their energy, the angular distributions of the nearest neighbors, and the distributions of the most significant stresses in the silicene sheets are determined. On average, a silicene channel with vacancy-type defects on the Al (111) substrate is characterized by a lower charge capacity and lower stresses in silicene than a corresponding channel on an Ag(111) substrate. We expect that this article will contribute to the further selection of the substrate material for the LIB silicene anode.

The ability of silicon to hold a large amount of lithium puts silicene in a series of the most promising materials for the anode of lithium-ion batteries. An increase in the rate of movement of lithium ions through silicene can be achieved with silicene having vacancy-type defects. The effect of vacancy-type defects on the fill ability with lithium of the channel formed by silicene sheets on the Ag (111) substrate, as well as on the structural and kinetic properties of lithium, has been studied by the molecular dynamics method. The limit number of intercalated lithium atoms and their self-diffusion coefficient increase with the transition from the perfect silicene channel to the channel containing mono-and bivacancies. The lithium structure in the channel was studied using the method of statistical geometry. The packing of the lithium atoms in the channel turns out to be partially ordered due to the regular placement of some of the atoms at their fixation opposite the centers of hexagonal Si-cells. The σ zz stress in the sheets of silicene decreases during intercalation of lithium and increases at the final stage of deintercalation.

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