Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2008) Electronic structure of carbon doped boron nitride nanotubes: a first-principles study Journal of Nanoscience and Nanotechnology, 8 (8). pp. 4041-4048. ISSN 1533-4880
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Official URL: http://www.ingentaconnect.com/content/asp/jnn/2008...
Related URL: http://dx.doi.org/10.1166/jnn.2008.AN55
Abstract
We determine atomic and electronic structures of arm-chair and zigzag boron nitride nanotubes (BN-NTs) of different diameters using first-principles pseudopotential-based density functional theory calculations. We find that the structure of BN-NTs in bundled form is slightly different from that of the isolated BN-NTs, reflecting on the inter-tube interactions. Effects of carbon doping on the electronic structure of (5,5) and (5,0) BN-NTs are determined: carbon substitution either at B-site, being energetically very stable, or at N-site can yield magnetically polarized semiconducting state, whereas carbon substitution at neighbouring B and N sites yields a non-magnetic insulating structure.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Scientific Publishers. |
Keywords: | Arm-chair; Pseudopotential; Polarized |
ID Code: | 59366 |
Deposited On: | 06 Sep 2011 05:34 |
Last Modified: | 06 Sep 2011 05:34 |
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