First principles study on B/P pair and Al/N pair doping carbon nanotubes

被引：6

作者：

Huang, Gang ^{[1
]}

Wang, Yue ^{[1
]}

Yao, Xinhua ^{[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：

CHEMICAL PHYSICS LETTERS | 2015年 / 619卷

关键词：

ELECTRONIC-PROPERTIES; NITROGEN; BORON; 1ST-PRINCIPLES; APPROXIMATION; DEFECTS; SCIENCE;

D O I：

10.1016/j.cplett.2014.12.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calculations have been made for zigzag carbon nanotubes containing substitutional B/P pair and Al/N pair using density functional theory. We study seven possible models for B/P pair and Al/N pair doping into nanotubes. And all doped models are semiconductors. Moreover, we study the law of band gaps and analysis the reason in terms of the symmetry of structures. Our results indicate that the structures will get same destruction when the impurities atoms pair exists in similar profile and atmosphere. The same destruction leads to same band gaps. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：189 / 192

页数：4

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