Modification of the band offset in boronitrene
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Date
Authors
Obodo, K.O. (Kingsley Onyebuchi)
Andrew, Richard Charles
Chetty, Nithaya
Journal Title
Journal ISSN
Volume Title
Publisher
American Physical Society
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.
Description
Keywords
Hexagonal (h-BN) and cubic (c-BN), Rhombohedral (r-BN), Wurtizite (w-BN), Turbostratic (t-BN)
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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.