Obodo, K.O. (Kingsley Onyebuchi)Andrew, Richard CharlesChetty, Nithaya2012-08-212012-08-212011Obodo, KO, Andrew, RC & Chetty, N 2011, 'Modification of the band offset in boronitrene', Physical Review B, vol. 84, no.155308, pp. 1-7.1098-0121 (print)1550-235X (online)10.1103/PhysRevB.84.155308http://hdl.handle.net/2263/19622Using density functional methods within the generalized gradient approximation implemented in the QUANTUM ESPRESSO codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon atoms. This effectively introduces a line of dipoles at the interface. We considered various junctions of this system within the zigzag and armchair orientations. Our results show that the “zigzag-short” structure is energetically most stable, with a formation energy of 0.502 eV and with a band offset of 1.51 eV. The “zigzag-long” structure has a band offset of 1.99 eV. The armchair sturctures are nonpolar, while the zigzag-single structures show a charge accumulation for the C-substituted B and charge depletion for the C-substituted N at the junction. Consequently there is no shifting of the bands.en© 2011 American Physical SocietyHexagonal (h-BN) and cubic (c-BN)Rhombohedral (r-BN)Wurtizite (w-BN)Turbostratic (t-BN)Boron nitridePostprint Article