Are ionic liquids suitable media for boron nitride exfoliation and dispersion? Insight via molecular dynamics

Abstract

The free energies of exfoliation and dispersion for hexagonal boron nitride (h-BN) monolayers from a model h-BN bilayer calculated using adaptive bias force–molecular dynamics (ABF–MD) simulations advocate the use of ionic liquids (ILs) in the liquid exfoliation of h-BN to yield individually stabilized (isolated) nanosheets. These calculations should tantalize experimentalists and open up avenues for exploring the IL exfoliation and dispersion of BN and other layered materials, such as the metal chalcogenides.