Silicene Anodes for Lithium-Ion Batteries on Metal Substrates

Abstract

This article discusses heterogeneous materials containing silicene, which can be a promising anode for lithium-ion batteries. In addition to the current collector on an ultrathin insulator, the anode includes sheets of silicene spaced 0.75 nm apart. One of these sheets is on a metal substrate. Using the molecular dynamics method, we study new anode materials obtained from silicene on various metal substrates. In terms of the degree of filling of the anode and its mechanical strength, preference is given to Ni (111) and Cu (111) substrates. The highest degree of crystallinity of the packing is realized in a silicene channel on an Ag (111) substrate. The smallest local normal stresses appear in the channel walls on the Al (111) substrate. The voltage profile is defined as a function of the concentration of Li adsorbed on a two-layer silicene. The charge capacity of a two-layer freestanding silicene was estimated based on the study of its local destruction. Each of the considered metal substrates has a significant effect on the electronic properties of single-layer silicene, which leads to its metallization. The calculated partial densities of the electronic state allow us to establish the causes of the occurrence of metallic conductivity in silicene.