Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Abstract

AbstractThe 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 coefficients 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.