First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

Du, A.J., Smith, Sean C., & Lu, G.Q. (2007) First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon. Chemical Physics Letters, 447(4-6), pp. 181-186.

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Structural and electronic properties have been studied for Boron Nitride nanoribbons (BNNR) with both zigzag and armchair shaped edge (Z-BNNR and A-BNNR) by first-principle spin-polarized total energy calculations. We found that the energy band gap of Z-BNNR is indirect and decreases monotonically with the increasing ribbon width, whereas direct energy band gap oscillation was observed for A-BNNRs. Additionally, C-substitution at either single boron or nitrogen atom site in BNNRs could induce spontaneous magnetization. Our results could be potentially useful to design magnetic nano-devices based on BNNRs.

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ID Code: 61154
Item Type: Journal Article
Refereed: Yes
DOI: 10.1016/j.cplett.2007.09.038
ISSN: 00092614
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2007 Elsevier B.V. All rights reserved.
Deposited On: 08 Jul 2013 02:53
Last Modified: 26 Jul 2013 06:12

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