Issue 8, 2016

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

Abstract

The principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. The dependence of the interlayer interaction energy on the relative translational displacement of h-BN layers (potential energy surfaces) are calculated for two relative orientations of the layers, namely, for the layers aligned in the same direction and in the opposite directions upon the relative rotation of the layers by 180 degrees. It is shown that the potential energy surfaces of bilayer h-BN can be approximated by the first Fourier components determined by symmetry. As a result, a wide set of physical quantities describing the relative motion of h-BN layers aligned in the same direction including barriers to their relative sliding and rotation, shear mode frequency and shear modulus are determined by a single parameter corresponding to the roughness of the potential energy surface, similar to bilayer graphene. The properties of h-BN layers aligned in the opposite directions are described by two such parameters. The possibility of partial and full dislocations in stacking of the layers is predicted for h-BN layers aligned in the same and opposite directions, respectively. The extended two-chain Frenkel–Kontorova model is used to estimate the width and formation energy of these dislocations on the basis of the calculated potential energy surfaces.

Graphical abstract: Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

Associated articles

Article information

Article type
Paper
Submitted
08 oct. 2015
Accepted
07 déc. 2015
First published
08 déc. 2015

RSC Adv., 2016,6, 6423-6435

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

A. V. Lebedev, I. V. Lebedeva, A. A. Knizhnik and A. M. Popov, RSC Adv., 2016, 6, 6423 DOI: 10.1039/C5RA20882C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements