Abstract
We report a quantum mechanical description based on the density functional theory of the structures and electronic properties of armchair boron nitride nanoribbons (BNNRs) edge-terminated with O atoms and OH groups. The O edge termination was found to give a peroxide-like structure
that is nonmagnetic and semiconducting with a bandgap of Eg= 2.8 eV. The O-terminated BNNR ribbon was stabilized bythe reduction of the peroxide groups with H atoms leading to a
polyol-like structure. The two chains of hydrogen bonds created along the edges lead to alternating 5- and 7-membered rings and cause the ribbon to become nonplanar with rippled edges. Three configurations of different ripple periods and amplitudes were found with energy differences up to 2 eV per unit cell but with virtually the same bandgap of Eg = 4.2 eV. The hydrogen bond mediated ripples are characterized through the lone pair orbitals showing a local σ−π separation and a pair of “rabbit-ears” on the acceptor O atoms in 5- and 7-membered rings respectively dictated by the hydrogen bond lengths. Energy bands and total and projected density of states are discussed for both functionalizations to show their effects on altering the electronic properties of armchair BNNRs.
