Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes

Song Jiuxu; Yang Yintang; Chai Changchun; Li Yuejin

Chin. J. Semicond. > 2007, Volume 28 > Issue 10 > 1584-1588

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Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes

Song Jiuxu, Yang Yintang, Chai Changchun and Li Yuejin

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Abstract: Based on the study of the existing form of doped single-walled carbon nanotubes (SWCNT) and the optimization of SWCNT crystal lattice,the band structure and density of states of nitrogen-doped SWCNTs are studied.We take a first-principle ultra-soft pseudopotential approach using plane waves that is based upon density functional theory,and use the CASTEP program package.The results show that the band gap narrows with the increase of nitrogen doping concentration

Key words: nitrogen doping, electrical structures, SWCNT, first-principles

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Song Jiuxu, Yang Yintang, Chai Changchun, Li Yuejin. Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes[J]. Journal of Semiconductors, 2007, 28(10): 1584-1588.

Song J X, Yang Y T, Chai C C, Li Y J. Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes[J]. Chin. J. Semicond., 2007, 28(10): 1584.

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Received: 18 August 2015 Revised: 16 May 2007 Online: Published: 01 October 2007

Based on the study of the existing form of doped single-walled carbon nanotubes (SWCNT) and the optimization of SWCNT crystal lattice,the band structure and density of states of nitrogen-doped SWCNTs are studied.We take a first-principle ultra-soft pseudopotential approach using plane waves that is based upon density functional theory,and use the CASTEP program package.The results show that the band gap narrows with the increase of nitrogen doping concentration

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