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

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.