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

• Published in: Nanoscale Vol. 14; no. 38; pp. 14155 - 1416
• Main Authors: Erohin, Sergey V, Sorokin, Pavel B
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 06.10.2022
• Subjects: Atomic structure; Electron states
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/d2nr02818b

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. This work is devoted to the study of the edges of bilayered h-BN, whose atomic structure was previously generally unknown.