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Systematic Study of Work Functions of Single-walled Carbon Nanotubes

Published online by Cambridge University Press:  31 January 2011

Koichiro Kato  and
Susumu Saito
Koichiro Kato
Affiliation:
[email protected], Tokyo Institute of Technology, Department of Physics, Meguro-ku, Japan
Susumu Saito
Affiliation:
[email protected], Tokyo Institute of Technology, Department of Physics, Meguro-ku, Japan
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Abstract

The work function is one of the crucial quantities in understanding their field emission properties and applying carbon nanotubes to electronic devices. We perform the systematic study of work functions of 44 kinds of isolated single-walled carbon nanotubes in the framework of the density functional theory. It has been revealed that the first-principles study plays a very important role for predicting various properties of carbon nanotubes. In general, we have to perform the structural relaxation in order to know the accurate electronic properties of carbon nanotubes. Therefore we carry out the complete geometrical relaxations for 44 kinds of carbon nanotubes and evaluate their work functions. The diameters (D) of nanotubes studied satisfy 0.3 < D < 2.0 nm. Especially, we focus on the small diameter carbon nanotubes. We determine the values of work functions from the difference between the Fermi level and the vacuum level. In the semiconducting carbon nanotubes, the Fermi level is chosen at the midgap. As a result, it is found that the carbon nanotubes should be classified into three classes according to the diameter and chiral-angle dependences of work functions.

Keywords

nanostructureelectronic structureelectrical properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1204: Symposium K – Nanotubes and Related Nanostructures-2009 , 2009 , 1204-K18-02
Copyright
Copyright © Materials Research Society 2010

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References

1. Hamada, N., Sawada, S. and Oshiyama, A., Phys. Rev. Lett. 68, 1579 (1992)Google Scholar
2. Saito, R., Fujita, M., Dresselhaus, G. and Dresselhaus, S., Chem. Phys. Lett. 191, 469 (1992)Google Scholar
3. Blasé, X., Benedict, L. X., Shirey, E. L. and Louie, S. G., Phys. Rev. Lett. 72, 1878 (1994)Google Scholar
4. Kanamitsu, K. and Saito, S., J. Phys. Soc. Jpn. 71, 483 (2002)Google Scholar
5. Bachilo, S. M., Balzano, L., Herrera, J. E., Pompeo, F., Resasco, D. E. and Weisman, R. B., J. Am. Chem. Soc. 125, 11186 (2003)Google Scholar
6. Miyauchi, Y., Chiashi, S., Murakami, Y., Hayashida, Y. and Maruyama, S., Chem. Phys. Lett. 387, 198 (2004)Google Scholar
7. Hoohenberg, P. and Kohn, W., Phys. Rev. 136. B864 (1964)Google Scholar
8. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133 (1965)Google Scholar
9. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980)Google Scholar
10. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981)Google Scholar
11. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991)Google Scholar
12. Kleinman, L. and Bylamder, D. M., Phys. Rev. Lett. 48, 1425 (1982)Google Scholar
13. Sham, B. and Cho, K., Phys. Rev. Lett. 94, 236602 (2005)Google Scholar
14. Su, W. S., Leung, T. C. and Chan, C. T., Phys. Rev. B 76, 235413 (2007)Google Scholar
15. Tanaka, Y., Hirana, Y., Niidome, Y., Kato, K., Saito, S. and Nakashima, N., Angewandte Chemie 121, 7791 (2009)Google Scholar
16.P. Giannozzi et al., http://www.quantum-espresso.org.Google Scholar