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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Autores principales:	Alexander Galashev, Alexey Vorob'ev
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	anode material energy and electronic properties graphene lithium silicene Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/1a2863301ae44b9dac84556943bb6d6b
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spelling	oai:doaj.org-article:1a2863301ae44b9dac84556943bb6d6b2021-11-11T18:10:21ZAn Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries10.3390/ma142166491996-1944https://doaj.org/article/1a2863301ae44b9dac84556943bb6d6b2021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6649https://doaj.org/toc/1996-1944This 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.Alexander GalashevAlexey Vorob'evMDPI AGarticleanode materialenergy and electronic propertiesgraphenelithiumsiliceneTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6649, p 6649 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	anode material energy and electronic properties graphene lithium silicene Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	anode material energy and electronic properties graphene lithium silicene Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Alexander Galashev Alexey Vorob'ev An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
description	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.
format	article
author	Alexander Galashev Alexey Vorob'ev
author_facet	Alexander Galashev Alexey Vorob'ev
author_sort	Alexander Galashev
title	An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
title_short	An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
title_full	An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
title_fullStr	An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
title_full_unstemmed	An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries
title_sort	ab initio study of lithization of two-dimensional silicon–carbon anode material for lithium-ion batteries
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/1a2863301ae44b9dac84556943bb6d6b
work_keys_str_mv	AT alexandergalashev anabinitiostudyoflithizationoftwodimensionalsiliconcarbonanodematerialforlithiumionbatteries AT alexeyvorobev anabinitiostudyoflithizationoftwodimensionalsiliconcarbonanodematerialforlithiumionbatteries AT alexandergalashev abinitiostudyoflithizationoftwodimensionalsiliconcarbonanodematerialforlithiumionbatteries AT alexeyvorobev abinitiostudyoflithizationoftwodimensionalsiliconcarbonanodematerialforlithiumionbatteries
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An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries

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