Computer Development of Silicene Anodes for Lithium-Ion Batteries: A Review

Abstract

Lithium-ion batteries (LIB) have many advantages, the main ones being high energy density, long service life, small size, and low environmental pollution. This review is devoted to further development of LIBs based on quantum mechanical calculations in order to use them for energy storage in the future. Energetically favorite places occupied by lithium atoms on silicene are found. Lithium filling of free-standing two-layer silicene and single-layer silicene on graphene was studied. The geometric, energy, charging characteristics, as well as the open circuit voltage are determined. The effect of metallic (Al, Cu, Ni, Ag and Au) and non-metallic (C, SiC and BN) substrates on the geometric, energy and electronic properties of silicene has been studied. The effect of an intermediate nickel layer on the characteristics of the "silicene on a multilayer copper substrate" system has been studied. The effect of nuclear transmutation doping (NTD) of the silicene/graphite system with phosphorus on the density of electronic states of one- and two-layer silicene has been determined. Promising applications for silicene and the advantages of its use as an anode in a lithium-ion battery are discussed.