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.
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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|Item Type:||Journal Article|
|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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