Numerical Simulation of a 2D Layered Anode for use in Lithium-Ion Batteries

Abstract

An important technological problem is solved by numerical methods. Doping of silicene with phosphorus allows changing the morphology of the walls of the silicene channel without reducing their strength. The structure of lithium packings in the channels is studied in detail. The distribution of normal stresses in the walls of the channel before lithium intercalation and after complete lithium filling is determined. The calculated densities of electronic states allow us to conclude that both doped and undoped silicene on a graphite substrate become electrically conductive. The studied two-dimensional silicene can be used as an anode for next-generation lithium-ion batteries.