Exfoliation of borophenes from silver substrates assisted by Li/Mg atoms—a density functional theory study

The exfoliation of monolayer borophenes from substrates is deemed a prerequisite for their further applications. Detailed density functional theory calculations performed herein indicate that Li/Mg adatoms evenly distributed on a borophene tend to transform the interaction between borophene and the...

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Published inJournal of Materials Chemistry C Vol. 7; no. 14; pp. 4043 - 4048
Main Authors Wang, Yingping, Mu, Yuewen, Li, Si-Dian
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry (RSC) 01.01.2019
Royal Society of Chemistry
Subjects
Adatoms
Borophene
Density functional theory
Exfoliation
Silver
Substrates
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Summary:The exfoliation of monolayer borophenes from substrates is deemed a prerequisite for their further applications. Detailed density functional theory calculations performed herein indicate that Li/Mg adatoms evenly distributed on a borophene tend to transform the interaction between borophene and the Ag(111) substrate into van der Waals-like interaction and help to separate them, making the exfoliation of borophenes from substrates much easier. It is also possible for Li/Mg atoms to intercalate below borophene from borophene edges to separate borophene from the substrate. The results obtained in this work may facilitate the exfoliation of borophenes from metal substrates in future experiments. Li/Mg atom adsorption or intercalation makes the exfoliation of monolayer borophenes from silver substrates much easier.
Bibliography:10.1039/c8tc06598e
Electronic supplementary information (ESI) available. See DOI
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:2050-7526
2050-7534
DOI:10.1039/c8tc06598e