BN white graphene with `colorful' edges--the energies and morphology

TL;DR

This paper reports the calculation of edge energies for white graphene (h-BN), revealing how chemical potentials influence morphology and properties, enabling targeted material engineering.

Contribution

It provides the first clear energy values for BN edges, accounting for chemical potential dependence, which aids in controlling morphology and electronic properties.

Findings

Edge energies depend on B and N chemical potentials.

Morphology can be engineered via chemical potential control.

Edge energy data facilitates property tuning of BN materials.

Abstract

Interfaces play a key role in low dimensional materials like graphene or its boron nitrogen analog, white graphene. The edge energy of h-BN has not been reported as its lower symmetry makes it difficult to separate the opposite B-rich and N-rich zigzag sides. We report unambiguous energy values for arbitrary edges of BN, including the dependence on the elemental chemical potentials of B and N species. A useful manifestation of the additional Gibbs degree of freedom in the binary system, this dependence offers a way to control the morphology of pure BN or its carbon inclusions, and to engineer their electronic and magnetic properties.