Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes

We studied the energetics and electronic structures of hexagonal boron nitrogen (h-BN) nanoflakes with hydrogenated edges and triangular shapes with respect to the edge atom species. Our calculations clarified that the hydrogenated h-BN nanoflakes with a triangular shape prefer the N edges rather than B edges irrespective of the flake size. The electronic structure of hydrogenated h-BN nanoflakes depends on the edge atom species and their flake size. The energy gap between the lowest unoccupied (LU) and the highest occupied (HO) states of the nanoflakes with N edges is narrower than that of the nanoflakes with B edges and the band gap of h-BN. The nanoflakes possess peculiar non-bonding states around their HO and LU states for the N and B edges, respectively, which cause spin polarization under hole or electron doping, depending on the edge atom species.