J. Semicond. > 2016, Volume 37 > Issue 3 > 032002
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SEMICONDUCTOR PHYSICS

First-principles calculation on electronic properties of B and N co-doping carbon nanotubes

Jianhao Shi, Tong Zhao, Xuechao Li, Meng Huo and Rundong Wan

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 Corresponding author: Wan Rundong, Email:rdwan@kmust.edu.cn

DOI: 10.1088/1674-4926/37/3/032002

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Abstract: We apply the Heyd-Scuseria-Ernzerhof hybrid functional calculation to study the(2, 3) nanotube co-doped with various compositions of nitrogen and boron atoms. We find that the bandgaps and other properties of doped nanotubes oscillate with the doped compositions. Our study should shed light on the understanding of the properties of doped small nanotubes. This might have potential in designing new nano electronic-devices.

Key words: single-walled carbon nanotube, curvature effect, co-doping, bandgap, hybrid functional



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Fig. 1.  (Color online) The model of single-wall carbon nanotube (2, 3) with 1-9 pair of BN atoms doped.

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Fig. 2.  The nanotubes diameter with the increase of carbon atoms doped.

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Fig. 3.  The lattice constants with the increase of carbon atoms doped.

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Fig. 4.  The DOS of pure CNNTs (2, 3).

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Fig. 5.  The DOS of pure BNNTs (2, 3) and the DOS of SWCNTs (2, 3) with a pair of BN (1BN), 2 pairs of BN (2BN), 3BN, 4BN, 5BN, 6BN, 7BN, 8BN and 9BN doped. Dashed lines indicate the Fermi energy.

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Fig. 6.  The variation of bandgap with the increase of boron and nitrogen atoms doped.

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Table 1.   The bond length of BN-doped CNNTs.

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Table 2.   The bond angle of C-doped BNNTs.

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    Received: 09 July 2015 Revised: Online: Published: 01 March 2016

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      Article Navigation >  Journal of Semiconductors  > 2016  >  37(3): 032002
      Jianhao Shi, Tong Zhao, Xuechao Li, Meng Huo, Rundong Wan. First-principles calculation on electronic properties of B and N co-doping carbon nanotubes[J]. Journal of Semiconductors, 2016, 37(3): 032002. doi: 10.1088/1674-4926/37/3/032002 ****J H Shi, T Zhao, X C Li, M Huo, R D Wan. First-principles calculation on electronic properties of B and N co-doping carbon nanotubes[J]. J. Semicond., 2016, 37(3): 032002. doi: 10.1088/1674-4926/37/3/032002.
      Citation:
      Jianhao Shi, Tong Zhao, Xuechao Li, Meng Huo, Rundong Wan. First-principles calculation on electronic properties of B and N co-doping carbon nanotubes[J]. Journal of Semiconductors, 2016, 37(3): 032002. doi: 10.1088/1674-4926/37/3/032002 ****
      J H Shi, T Zhao, X C Li, M Huo, R D Wan. First-principles calculation on electronic properties of B and N co-doping carbon nanotubes[J]. J. Semicond., 2016, 37(3): 032002. doi: 10.1088/1674-4926/37/3/032002.
      shu

      First-principles calculation on electronic properties of B and N co-doping carbon nanotubes

      DOI: 10.1088/1674-4926/37/3/032002

      • Institute of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China

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      • Corresponding author: Wan Rundong, Email:rdwan@kmust.edu.cn
      • Received Date: 2015-07-09
      • Accepted Date: 2015-08-26
      • Published Date: 2016-01-25

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