C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons : prediction by ab initio density functional calculations

Du, Aijun, Chen, Ying, Zhu, Zhonghua, Lu, Gaoqing and Smith, Sean C. 2009, C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons : prediction by ab initio density functional calculations, Journal of the American chemical society, vol. 131, no. 5, pp. 1682-1683.

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Title C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons : prediction by ab initio density functional calculations
Author(s) Du, Aijun
Chen, Ying
Zhu, Zhonghua
Lu, Gaoqing
Smith, Sean C.
Journal name Journal of the American chemical society
Volume number 131
Issue number 5
Start page 1682
End page 1683
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2009
ISSN 0002-7863
1520-5126
Summary We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.
Language eng
Field of Research 100708 Nanomaterials
Socio Economic Objective 970110 Expanding Knowledge in Technology
HERDC Research category C1.1 Refereed article in a scholarly journal
Persistent URL http://hdl.handle.net/10536/DRO/DU:30029150

Document type: Journal Article
Collection: Centre for Material and Fibre Innovation
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