B and N-doped double walled carbon nanotube: a theoretical study

• Authors: Welber Mendes Lima , David Azevedo , Silvete Guerini
• Languages of publication: EN

Abstracts

EN

The structural and electronic properties of boron and nitrogen atom substitutional doping in (8,0)@(13,0) (semiconductor@semiconductor) and (6,0)@(13,0) (metallic@semiconductor) double walled carbon nanotubes, were obtained by using the first-principle calculations based on the density functional theory. In this framework, the electronic density plays a central role and it was obtained from a self-consistent field form. When boron or nitrogen substitutes a carbon atom the structure remains practically the same with negligible deformation observed around defects in all configurations considered. The electronic band structure results indicate that the boron doped systems behave as a p-type impurity, however, the nitrogen doped systems behave as an n-type impurity. In all the systems investigated here, we found that, in the cases of semiconductor@semiconductor tubes, they were the easiest to incorporate a B atom in the outer-wall and an N atom in the inner-wall of the nanotube.

Keywords

EN

boron nitrogen double-wall nanotubes; electronic properties; first-principle calculations; density functional theory

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 5
• Pages: 811-818

Dates

published

1 - 10 - 2010

online

22 - 7 - 2010

Contributors

author

Welber Mendes Lima

• Departamento de Física, Universidade Federal do Maranhão, 65080-040, São Luis, Maranhão, Brazil

author

David Azevedo

• Departamento de Física, Universidade Federal do Maranhão, 65080-040, São Luis, Maranhão, Brazil

author

Silvete Guerini

• Departamento de Física, Universidade Federal do Maranhão, 65080-040, São Luis, Maranhão, Brazil

References

• [1] S. Iijima, Nature 354, 56 (1991) http://dx.doi.org/10.1038/354056a0[Crossref]
• [2] J. Kong et al., Science 287, 622 (2000) http://dx.doi.org/10.1126/science.287.5453.622[Crossref]
• [3] P. G. Collins, K. Bradley, M. Ishigami, A. Zettl, Science 287, 1801 (2000) http://dx.doi.org/10.1126/science.287.5459.1801[Crossref]
• [4] S. Chopra, A. Pham, J. Gaillard, A. Parker, A. M. Rao, Appl. Phys. Lett. 80, 4632 (2002) http://dx.doi.org/10.1063/1.1486481[Crossref]
• [5] B. C. Liu, S. C. Lyu, T. J. Lee, Chem. Phys. Lett. 373, 475 (2003)
• [6] R. C. Batra, A. Sears, Int. J. Solids Struct. 44, 7577 (2007) http://dx.doi.org/10.1016/j.ijsolstr.2007.04.029[Crossref]
• [7] R. Moradian, S. Azadi, H. Refii-Tabar, J. Phys. - Condens. Mat. 19, 176209 (2007) http://dx.doi.org/10.1088/0953-8984/19/17/176209[Crossref]
• [8] C. Valls, M. Prez-Mendoza, M. T. Martnez, W. K. Maser, A. M. Benito, Diam. Relat. Mater. 16, 1087 (2007) http://dx.doi.org/10.1016/j.diamond.2006.11.007[Crossref]
• [9] M. Cadek, J. N. Coleman, K. P. Ryan, V. Nicolosi, G. Bister, Nano Lett. 4(2), 353 (2004) http://dx.doi.org/10.1021/nl035009o[Crossref]
• [10] T. Sugai, H. Yoshida, T. Shimada, T. Okazaki, H. Shinohara, Nano Lett. 3, 769 (2003) http://dx.doi.org/10.1021/nl034183+[Crossref]
• [11] S. C. Lyu, T. J. Lee, C. W. Yang, C. J. Lee, Chem. Commun. 12, 1404 (2003) http://dx.doi.org/10.1039/b302322b[Crossref]
• [12] H. Muramatsu et al., J. Nanosci. Nanotechno. 5, 404 (2005) http://dx.doi.org/10.1166/jnn.2005.060[Crossref]
• [13] R. Czerw et al., Nano Lett. 1, 457 (2001) http://dx.doi.org/10.1021/nl015549q[Crossref]
• [14] D. L. Carrol et al., Phys. Rev. Lett. 81, 2332 (1998) http://dx.doi.org/10.1103/PhysRevLett.81.2332[Crossref]
• [15] M. Endo et al., Nano Lett. 5, 1099 (2005) http://dx.doi.org/10.1021/nl050627l[Crossref]
• [16] M. Terrones, Int. Mater. Rev. 49, 325 (2004) http://dx.doi.org/10.1179/174328004X5655[Crossref]
• [17] P. Hohenberg, W. Kohn, Phys. Rev. 136, 864B (1964) http://dx.doi.org/10.1103/PhysRev.136.B864[Crossref]
• [18] P. Ordejon, J. M. Soler, Phys. Rev. B 53, 10441 (1996) http://dx.doi.org/10.1103/PhysRevB.53.R10441[Crossref]
• [19] W. Kohn, L. J. Sham, Phys. Rev. 140, A1133 (1965) http://dx.doi.org/10.1103/PhysRev.140.A1133[Crossref]
• [20] E. Artacho, D. Snchez-Portal, P. Ordejn, A. Garcia, J. M. Soler, Phys. Status Solidi B 215, 809 (1999) http://dx.doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0[Crossref]
• [21] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
• [22] N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991) http://dx.doi.org/10.1103/PhysRevB.43.1993[Crossref]
• [23] L. Kleinman, D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982) http://dx.doi.org/10.1103/PhysRevLett.48.1425[Crossref]
• [24] H. J. Monkhorstand, J. D. Pack, Phys. Rev. B 13, 5188 (1976) http://dx.doi.org/10.1103/PhysRevB.13.5188[Crossref]
• [25] S. Y. Kim et al., Chem. Phys. Lett. 413, 300 (2005) http://dx.doi.org/10.1016/j.cplett.2005.07.093[Crossref]

Identifiers

DOI

10.2478/s11534-009-0161-2