An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries

This work is devoted to a first-principles study of changes in the structural, energetic, and electronic properties of silicene anodes during their lithium filling. Anodes were presented by silicene on carbon substrate and free-standing silicene. The ratio of the amount of lithium to silicon varied...

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Bibliographic Details
Main Authors: Alexander Galashev, Alexey Vorob'ev
Format: Article
Language:English
Published: MDPI AG 2021-11-01
Series:Materials
Subjects:
Online Access:https://www.mdpi.com/1996-1944/14/21/6649
Description
Summary:This work is devoted to a first-principles study of changes in the structural, energetic, and electronic properties of silicene anodes during their lithium filling. Anodes were presented by silicene on carbon substrate and free-standing silicene. The ratio of the amount of lithium to silicon varied in the range from 0.06 to 1.125 for silicene on bilayer graphene and from 0.06 to 2.375 for free-standing silicene. It is shown that the carbon substrate reduces the stability of the silicene sheet. Silicene begins to degrade when the ratio of lithium to silicon (<i>N</i><sub>Li</sub>/<i>N</i><sub>Si</sub>) exceeds ~0.87, and at <i>N</i><sub>Li</sub>/<i>N</i><sub>Si</sub> = 0.938, lithium penetrates into the space between the silicene sheet and the carbon substrate. At certain values of the Li/Si ratio in the silicene sheet, five- and seven-membered rings of Si atoms can be formed on the carbon substrate. The presence of two-layer graphene imparts conductive properties to the anode. These properties can periodically disappear during the adsorption of lithium in the absence of a carbon substrate. Free-standing silicene adsorbed by lithium loses its stability at <i>N</i><sub>Li</sub>/<i>N</i><sub>Si</sub> = 1.375.
ISSN:1996-1944