Edges in bilayered h-BN: insights into the atomic structure

Abstract

This study is devoted to the study of the edges of bilayered h-BN, whose atomic structure was previously generally unknown. It is shown that the edges tend to connect regardless of the edge cut. A defectless connection can be expected only in the case of a zigzag edge, while in other cases a series of tetragonal and octagonal defects will be formed. This result was obtained by carrying out an analogy between the edge of bilayered h-BN and the interface of monolayer h-BN. Information on the structure and energetics of closed edges allowed us to predict the shape of holes in h-BN, which agreed with the reference experimental data. Finally, it is shown that the closed edges do not create electronic states in the band gap, thus not changing the dielectricity of h-BN.