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

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Abstract

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.

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

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Publication details

The article was received on 29 Dec 2018, accepted on 28 Jan 2019 and first published on 30 Jan 2019


Article type: Paper
DOI: 10.1039/C8TC06598E
Citation: J. Mater. Chem. C, 2019, Advance Article

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

    Y. Wang, Y. Mu and S. Li, J. Mater. Chem. C, 2019, Advance Article , DOI: 10.1039/C8TC06598E

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