dc.contributor.author |
Obodo, K.O. (Kingsley Onyebuchi)
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|
dc.contributor.author |
Andrew, Richard Charles
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|
dc.contributor.author |
Chetty, Nithaya
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dc.date.accessioned |
2012-08-21T07:38:47Z |
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dc.date.available |
2012-08-21T07:38:47Z |
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dc.date.issued |
2011 |
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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 |
http://prb.aps.org/ |
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) |
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dc.identifier.issn |
1550-235X (online) |
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dc.identifier.other |
10.1103/PhysRevB.84.155308 |
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dc.identifier.uri |
http://hdl.handle.net/2263/19622 |
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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 |