Electronic structures of Stone–Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations
Song, J., Liu, H., Guo, Y. and Zhu, K. (2015) Electronic structures of Stone–Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations. Physica E: Low-dimensional Systems and Nanostructures, 74 . pp. 198-203.
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By using first-principle calculations based on density functional theory, the geometries and electronic structures of the Stone-Wales defective chiral (6,2) silicon carbide nanotubes (SiCNTs) are investigated. Independent on their orientations, Stone-Wales defects form two asymmetric pentagons and heptagons coupled in pairs (5-7-7-5) and a defect energy level in the band gap of the SiCNT. By applying transverse electric fields, significant differences in the electronic structures of the defective (6,2) SiCNTs are achieved, which may provide the foundation of identifying the orientation of Stone-Wales defects in chiral SiCNTs.
|Publication Type:||Journal Article|
|Murdoch Affiliation:||School of Engineering and Information Technology|
|Copyright:||© 2015 Elsevier B.V.|
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