期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 74, 期 -, 页码 198-203出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physe.2015.06.013
关键词
Stone-Wales defect; Electronic structures; Silicon carbide nanotube; First principles calculations
资金
- fund of Shaanxi Provincial Educational Department [14JK1581]
- Natural Science Basic Research Plan in Shaanxi province of China [2013K07-14]
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. (C) 2 015 Elsevier B.V. All rights reserved
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