Abstract
Silicene is an artificially created two-dimensional silicon crystal with a hexagonal structure. Silicene layered product on a metal substrate is considered as the promising anode material for a lithium ion battery (LIB). The creation of polyvacancies in silicene can significantly reduce the charging time of the anode, and hence the entire battery, as well as increase the charging capacity of the device. However, the presence of polyvacancies reduces the mechanical strength of silicene. To strengthen defective silicene and increase its intercalation ability, it is proposed to carry out neutron transmutation doping of this two-dimensional material together with the substrate. In this work, the molecular dynamics method is used to study the strength of the doped and undoped two-layer silicene on a Ni(111) substrate when the interlayer space is filled with lithium. The morphology of silicene intercalated with lithium and the detailed structure of the lithium packing are investigated. The stresses appearing in the walls of the silicene channel when it is filled with lithium are calculated. A direct comparison of the properties characterizing the suitability of the two-layer silicene as a LIB anode is carried out for the corresponding doped and undoped systems.
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