Stability, elastic and electronic properties of a novel BN₂ sheet with extended hexagons with N–N bonds

A new B–N monolayer material (BN₂) consisting of a network of extended hexagons is predicted using density functional theory. The distinguishable nature of this 2D material is found to be the presence of the bonded N atoms (N–N) in the lattice. Analysis of the phonon dispersion curves show this phase of BN₂ to be stable. The calculated elastic properties exhibit anisotropic mechanical properties that surpass graphene in the armchair direction. The BN₂ monolayer is metallic with in-plane p states dominating the Fermi level. Novel applications resulting from a strong anisotropic mechanical strength together with the metallic properties of the BN₂ sheet with the extended hexagons with N–N bonds may enable future innovation at the nanoscale. (paper)