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Electronic Structures of S-Doped Capped C-SWNT from First Principles Study

L Wang1, YZ Zhang1, YF Zhang1*, XS Chen2 and W Lu2

Author affiliations

1 National Key Laboratory of Nano/Micro Fabrication Technology, Key Laboratory for Thin Film and Microfabrication of the Ministry of Education, Research Institute of Micro/Nanometer Science & Technology, Shanghai Jiao Tong University, 200240, Shanghai, People’s Republic of China

2 National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, People’s Republic of China

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Citation and License

Nanoscale Research Letters 2010, 5:1027-1031  doi:10.1007/s11671-010-9594-1

Published: 14 April 2010


The semiconducting single-walled carbon nanotube (C-SWNT) has been synthesized by S-doping, and they have extensive potential application in electronic devices. We investigated the electronic structures of S-doped capped (5, 5) C-SWNT with different doping position using first principles calculations. It is found that the electronic structures influence strongly on the workfunction without and with external electric field. It is considered that the extended wave functions at the sidewall of the tube favor for the emission properties. With the S-doping into the C-SWNT, the HOMO and LUMO charges distribution is mainly more localized at the sidewall of the tube and the presence of the unsaturated dangling bond, which are believed to enhance workfunction. When external electric field is applied, the coupled states with mixture of localized and extended states are presented at the cap, which provide the lower workfunction. In addition, the wave functions close to the cap have flowed to the cap as coupled states and to the sidewall of the tube mainly as extended states, which results in the larger workfunction. It is concluded that the S-doped C-SWNT is not incentive to be applied in field emitter fabrication. The results are also helpful to understand and interpret the application in other electronic devices.

Single-walled carbon nanotube (C-SWNT); Electronic properties; Workfunctions