Electronic structures of Stone-Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations

被引：12

作者：

Song, Jiuxu ^{[1
,2
]}

Liu, Hongxia ^{[3
]}

Guo, Yingna ^{[1
]}

Zhu, Kairan ^{[1
]}

机构：

[1] Xian Shiyou Univ, Sch Elect Engn, Xian 710065, Peoples R China

[2] Murdoch Univ, Sch Engn & Informat Technol, Perth, WA 6150, Australia

[3] Xian Inst Microelect Technol, Xian 710075, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2015年 / 74卷

关键词：

Stone-Wales defect; Electronic structures; Silicon carbide nanotube; First principles calculations; BORON-NITRIDE NANOTUBES; SIC NANOTUBES; CARBON NANOTUBES; PRISTINE; LITHIUM;

D O I：

10.1016/j.physe.2015.06.013

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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

引用

页码：198 / 203

页数：6

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