Electronic and mechanical properties of silicene after nuclear transmutation doping with phosphorus

Галашев, А. Е.; Vorob’ev, A. S.

doi:10.1007/s10853-020-04860-8

Cited by 12 publications

(13 citation statements)

References 41 publications

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“…The finite (nonzero) value of the density of electronic states at the Fermi energy level indicates that the system acquires the conductive properties. This system has conductive properties due to the interaction of 2p electrons of carbon with 3p electrons of silicon, which is consistent with the results obtained in [12]. In this case, the Dirac cone associated with the silicene subsystem in the band structure turns out to be raised above the Fermi level, while the graphene Dirac cone is located below the Fermi level.…”

Section: Resultssupporting

confidence: 89%

“…, i.e., according to Bernal's packaging. A system consisting of two graphene layers already reflects quite well the energy properties of a bulk graphite substrate [12,18]. The spatial translation period in the z-direction in all considered cases was 35 Å.…”

Section: Methodsmentioning

confidence: 81%

“…At the same time, it is shown that silicene has high adhesion to metal substrates such as Al, Ag, Au, Cu, and Ni [9][10][11][12]. The backing made of high-strength material acts as a framework and can enhance the mechanical strength of silicene.…”

Section: Introductionmentioning

confidence: 99%

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

Галашев

Vorob’ev

2021

Materials

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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 (NLi/NSi) exceeds ~0.87, and at NLi/NSi = 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 NLi/NSi = 1.375.

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Section: Resultssupporting

confidence: 89%

Section: Methodsmentioning

confidence: 81%

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

Галашев

Vorob’ev

2021

Materials

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“…The nickel supercell was enlarged by 4%, while the silicene supercell was decreased by 4%. As shown in [ 20 , 21 ], the 5%-reduced silicene superlattice retains its cellular structure, as well as its energy and electronic properties. Silicene–(copper substrate) systems with an intermediate layer of nickel between silicene and copper were considered.…”

Section: Modelmentioning

confidence: 99%

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

Галашев

Vorob’ev

2022

Materials

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Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene–(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the “silicene–Cu” system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li2 isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied.

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“…In [169], on the basis of DFT simulation, mono-and bilayers of silicene on a graphite substrate subjected to NTD were studied. In this case, some of the silicon atoms were replaced by phosphorus atoms, and some of the carbon atoms were replaced by nitrogen atoms.…”

Section: Simulation Of Nuclear Transmutation Doping Of Silicene With ...mentioning

confidence: 99%

Computer development of silicene anodes for lithium-ion batteries: A review

Галашев¹

2022

EM&T

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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.

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Electronic and mechanical properties of silicene after nuclear transmutation doping with phosphorus

Cited by 12 publications

References 41 publications

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

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

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

Computer development of silicene anodes for lithium-ion batteries: A review

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