CNTbands

By Gyungseon Seol1, Youngki Yoon1, James K Fodor1, Jing Guo1, Akira Matsudaira2, Diego Kienle2, Gengchiau Liang2, Gerhard Klimeck2, Mark Lundstrom2, Ahmed Ibrahim Saeed3

1. University of Florida 2. Purdue University 3. Ain Shams University

This tool simulates E-k and DOS of CNTs and graphene nanoribbons.

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 2.7.1
Published on 04 Nov 2011 All versions

doi:10.4231/D3GT5FF1B cite this

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Abstract

CNTbands can simulate electronic band structure and density of states for carbon nanotubes (CNT), as well as graphene nanoribbons (GNR). It also computes some basic parameters, such as nanotube diameter, number of hexagons in the unit cell, and band gap. Users may select the GNR structure to be simulated by selecting a starting point and components for a chiral vector. CNTs are simulated either with a simple Pz orbital model or Extended Huckel theory. The Extended Huckel model can deliver more accurate simulation results, especially for small-diameter CNTs. Tool versions
  • Version 2.5 includes (1) treatment of spin polarization along the zigzag edges of GNRs and (2) edge bond relaxation effect for armchair GNRs.
Please see the carbon nanotube and graphene nanoribbon topics page for more related nanoHUB resources.

Credits

Thanks to the following people for their contributions to this work:

Gyungseon Seol ... GNR Simulation Scripts including edge effects
Youngki Yoon ... GNR Simulation Scripts
Diego Kienle ... Extended Huckel Theory Script
James Fodor ... Documentation
Jing Guo ... CNTbands
Akira Matsudaira ... Rappture code for CNTbands 1.0

This project was funded by the Network for Computational Nanotechnology.

CNTbands 1.0 was written in 2002 by J. Guo of Purdue University. It was based on a script by M. P. Anantram of NASA Ames Research Center and the paper, L. Yang, M. P. Anantram, and J. P. Lu, "Band-gap change of carbon nanotubes: Effect of small uniaxial and torsional strain," Physical Review B, vol. 60, no. 29, pp. 13874-13878, 1999.

References

Cite this work

Researchers should cite this work as follows:

  • Gyungseon Seol; Youngki Yoon; James K Fodor; Jing Guo; Akira Matsudaira; Diego Kienle; Gengchiau Liang; Gerhard Klimeck; Mark Lundstrom; Ahmed Ibrahim Saeed (2014), "CNTbands," http://nanohub.org/resources/cntbands-ext. (DOI: 10.4231/D3GT5FF1B).

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Tags

  1. carbon nanotubes
  2. carbon nanotubes
  3. carbon nanotubes
  4. carbon nanotubes
  5. carbon nanotubes
  6. nanoelectronics
  7. nanoelectronics
  8. nanoelectronics
  9. nanoelectronics
  10. nanoelectronics
  11. band structure
  12. band structure
  13. band structure
  14. band structure
  15. band structure
  16. carbon nanoribbons
  17. carbon nanoribbons
  18. carbon nanoribbons
  19. carbon nanoribbons
  20. carbon nanoribbons
  21. nanotubes
  22. nanotubes
  23. nanotubes
  24. nanotubes
  25. nanotubes
  26. NCN Supported
  27. NCN Supported
  28. NCN Supported
  29. NCN Supported
  30. NCN Supported
  31. NCN@Purdue Supported
  32. NCN@Purdue Supported
  33. NCN@Purdue Supported
  34. NCN@Purdue Supported
  35. NCN@Purdue Supported
  36. open source tool
  37. materials science
  38. materials science
  39. materials science
  40. materials science
  41. materials science