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Layer effects on electronic structures of multi-walled armchair silicon carbide nanotubes

Song, J., Liu, H. and Henry, D.J. (2016) Layer effects on electronic structures of multi-walled armchair silicon carbide nanotubes. Computational Materials Science, 125 . pp. 117-122.

Link to Published Version: http://dx.doi.org/10.1016/j.commatsci.2016.08.029
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Abstract

The electronic structures of triple-, quadruple- and quintuple-walled armchair silicon carbide nanotubes (SiCNTs) are investigated using first-principle calculations based on dispersion-corrected density functional theory. Band shifts narrow the band gaps of multi-walled SiCNTs and form significant coupling in different layers of the nanotubes, which originate from the differences in the work functions and band gaps of the individual layers. With the increase of the layer number of the multi-walled SiCNT, the similarity in the electronic structures of the two outer layers is increased and the influence of the band shifts is weakened. Therefore, the electronic properties of SiCNTs formed with more than three layers are largely independent of their layer number.

Publication Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: Elsevier
Copyright: © 2016 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/33275
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