Modification of the band offset in boronitrene

Show simple item record Obodo, K.O. (Kingsley Onyebuchi) Andrew, Richard Charles Chetty, Nithaya 2012-08-21T07:38:47Z 2012-08-21T07:38:47Z 2011
dc.description.abstract Using 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
dc.description.librarian nf2012 en
dc.description.sponsorship The University of Pretoria and the National Institute for Theoretical Physics. en_US
dc.description.uri en_US
dc.identifier.citation Obodo, KO, Andrew, RC & Chetty, N 2011, 'Modification of the band offset in boronitrene', Physical Review B, vol. 84, no.155308, pp. 1-7. en
dc.identifier.issn 1098-0121 (print)
dc.identifier.issn 1550-235X (online)
dc.identifier.other 10.1103/PhysRevB.84.155308
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights © 2011 American Physical Society en_US
dc.subject Hexagonal (h-BN) and cubic (c-BN) en
dc.subject Rhombohedral (r-BN) en
dc.subject Wurtizite (w-BN) en
dc.subject Turbostratic (t-BN) en
dc.subject.lcsh Boron nitride en
dc.title Modification of the band offset in boronitrene en
dc.type Postprint Article en

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