Structure, stability and defects of single layer h-BN in comparison to graphene

TL;DR

This study uses molecular dynamics to compare the structural stability and defect energetics of single-layer h-BN and graphene, revealing similarities in thermal behavior but differences in defect energetics.

Contribution

It provides the first detailed comparison of thermal stability, mechanical properties, and defect energetics between h-BN and graphene using a specific bond order potential.

Findings

h-BN is thermally stable with a bending constant of 0.54 eV at 0 K

Lattice parameter and bending rigidity of h-BN behave similarly to graphene with temperature

Defect energetics in h-BN differ significantly from graphene, with unique low-energy defects

Abstract

We study by molecular dynamics the structural properties of single layer h-BN in comparison to graphene. We show that the Tersoff bond order potential developed for BN by Albe, Moller and Heinig gives a thermally stable hexagonal single layer with a bending constant kappa= 0.54 eV at T = 0. We find that the non-monotonic behaviour of the lattice parameter, the expansion of the interatomic distance and the growth of the bending rigidity with temperature are qualitatively similar to those of graphene. Conversely, the energetics of point defects is extremely different: instead of Stone Wales defects, the two lowest energy defects in h-BN involve either a broken bond or an out of plane displacement of a N atom to form a tetrahedron with three B atoms in the plane. We provide the formation energies and an estimate of the energy barriers.