Effects of B-N co-doping into the ultra-small diameter zigzag single-walled carbon nanotubes: A density functional theory study

被引：15

作者：

Shao, Cairu ^{[1
]}

Xia, Jiang ^{[1
]}

Zhang, Juan ^{[1
]}

Shao, Qingyi ^{[1
]}

机构：

[1] S China Normal Univ, Sch Phys & Telecommun Engn, Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Guangdong, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2014年 / 59卷

关键词：

Carbon nanotubes; First-principles; Ultra-small diameter; B-N co-doping; ELECTRONIC-PROPERTIES; ANGSTROM; BORON;

D O I：

10.1016/j.physe.2013.12.023

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The boron(B)-nitrogen(N) co-doping ultra-small diameter (5,0) and (4,0) single-walled carbon nanotubes (SWCNTs) have been investigated by using the first-principles pseudopotential plane wave method. The results show that B-N pairs are easy to dope into ultra-small diameter zigzag nanotubes, which have numbers of differences with other large diameter nanotubes, and the B-N co-doping configurations are the energetically stable structures. Furthermore, by introducing B-N pairs, the (5,0) and (4,0) SWCNTs both transform from metal to semiconductor. These ultra-small diameter nanotubes have potential to be applied in semiconductor integrated circuit of extremely small size. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：88 / 92

页数：5

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