Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.74.045409
Title: Ab initio study of single-wall BC2 N nanotubes
Authors: Pan, H. 
Feng, Y.P. 
Lin, J. 
Issue Date: 2006
Source: Pan, H., Feng, Y.P., Lin, J. (2006). Ab initio study of single-wall BC2 N nanotubes. Physical Review B - Condensed Matter and Materials Physics 74 (4) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.74.045409
Abstract: First-principles calculations based on a density functional theory were carried out to investigate electronic properties of BC2 N nanotubes. It was found that the strain energy of the BC2 N nanotube depends on the diameter but independent of the chirality of the tube. The electronic properties, however, are closely related to both the diameter and chirality of the tube. Generally, all BC2 N nanotubes, except for a few with very small diameters, are direct gap semiconductors. Both the top valence band and the bottom conduction band are formed by carbon p orbitals normal to the tube surface. © 2006 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/95711
ISSN: 10980121
DOI: 10.1103/PhysRevB.74.045409
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