Effects of boron/phosphorus co-doping in metallic single-walled carbon nanotubes

被引:5
|
作者
Zhang, Li Xia [1 ]
Chen, A. Qing [1 ]
Shao, QingYi [1 ]
机构
[1] S China Normal Univ, Sch Phys & Telecommun Engn, Lab Quantum Informat Technol, Guangzhou 510006, Guangdong, Peoples R China
基金
中国国家自然科学基金;
关键词
ELECTRONIC-STRUCTURE; GROWTH; MICROTUBULES; STATES;
D O I
10.1088/0031-8949/85/04/045701
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We studied the effects of boron (B)/phosphorus (P) co-doping in metallic single-walled carbon nanotubes (SWCNTs) using a first-principles method based on density functional theory. Boron and phosphorus atoms tend to form a B-P bond and form a B/P pair when co-doping in SWCNTs. It is easier for the B/P pair to dope at the P-1' site in the SWCNT, which is at an angle of 30 degrees to the tube axis. An energy gap is opened after doping B/P pairs in metallic (9, 0) and (6, 6) SWCNTs, and the energy gap increases with increasing concentration of the B/P pairs. Moreover, the different relative positions of the two B/P pairs in the SWCNT can have different effects on the energy gap of the SWCNT; a large energy gap arises if the spatial distance between two B/P pairs is long.
引用
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页数:6
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