First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping

• Published in: Chinese physics B Vol. 20; no. 1; pp. 541 - 547
• Main Author: 陈灵娜 马松山 欧阳芳平 肖金 徐慧
• Format: Journal Article
• Language: English
• Published: IOP Publishing 2011
• Subjects: 共掺杂; 电子能带结构; 碳纳米管; 第一原理计算; 第一性原理; 纳米电子器件; 输运性质
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/20/1/017103

Using the first-principles calculations, we investigate the electronic band structure and the quantum transport properties of metallic carbon nanotubes （MCNTs） with B/N pair co-doping. The results about formation energy show that the B/N pair co-doping configuration is a most stable structure. We find that the electronic structure and the transport properties are very sensitive to the doping concentration of the B/N pairs in MCNTs, where the energy gaps increase with doping concentration increasing both along the tube axis and around the tube, because the mirror symmetry of MCNT is broken by doping B/N pairs. In addition, we discuss conductance dips of the transmission spectrum of doped MCNTs. These unconventional doping effects could be used to design novel nanoelectronic devices.