On the electronic properties of the boron nitride oxide by density functional theory

We analyze the electronic properties of boron nitride oxide (BNO) sheets using the density functional theory within the local density approximation, in a similar form as reported by Sota et al., [Diamond Relat. Mater. 17, 826 (2008)]. The BNO sheets with the chemical composition of B27N27H18+O, are represented by the circular arm-chair model. Six different configurations are considered to investigate the interaction of oxygen atoms with the sheets. These models depend upon the position of the O atom. In C1 the atom bonds to 2 N atoms, in C2 the atom bonds to 2 B atoms, in C3 the atom is on top of a B atom, in C4 the atom is on top of a N atom, in C5 the O bonds to a B-N dimer of a hexagon, and in C6 the O bonds to a B and to a N within the plane of the hexagon. Results of the total energy and the vibration frequency of each configuration yield C5 as the most stable structure with the formation of an epoxy group. This low energy atomic geometry displays high polarity with semiconductor behavior. By analyzing the possible carbon migration into the BNO sheet we conclude that the O is only physisorbed on the surface to form CO.