Ab Inito Study of Absorption Spectra in Ultra Small Diameter Single Walled Boron Nanotubes

Abstract:

We have investigated the absorption spectra in ultra small diameter single walled boron nanotubes for parallel and perpendicular polarized light as well as unpolarized light. In this paper we have studied absorption spectra for armchair (3,3),zigzag (5,0) and chiral (4,2) boron nanotubes containing 12, 20 and 56 atoms respectively. It is observed that absorption is highest for armchair followed by zigzag and chiral nanotubes. It is also found that absorption is higher for (3,3) and (5,0) nanotubes for perpendicular polarized light as compared to parallel polarized light, whereas chiral nanotube shows higher and wide range of absorption for parallel polarized light instead of perpendicular polarized light. We have compared our results with SWCNT and SWBNNT of same chiral vectors.

• Periodical: Advanced Materials Research (Volumes 217-218)
• Pages: 16-20
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.217-218.16
• Online since: March 2011
• Authors: Sandeep Kumar Jain, Pankaj Srivastava
• Keywords: Absorption Spectra, Plasmon, Polarized Light, SWBNT, Unpolarized Light

References

[9] A.B. Dalton, S. Collins, E. Munõz, J. M. Razal, V.H. Ebron, J.P. Ferraris, J.N. Colemean, B.G. KIM, R.H. Baughman: Nature 423, 708 (2003).

[10] A. Modi, N. Koratkar, E. Lass, B. Wei, P.M. Ajayan : Nature 424, 171 (2003).

[11] J.M. Bonard, T. Stöckly, F. Maier, W.A. de Heer, A. Châtelain, J.P. Salvetat, L. Forró: Phys. Rev. Lett. 81, 1441 (1998).

DOI: 10.1103/physrevlett.81.1441

[12] A.M. Fennimore, T.D. Yuzvinsky, W. Q Han, M.S. Fuhrer, J. Cumings, A. Zettl: Nature 424, 408 (2003).

DOI: 10.1038/nature01823

[13] A.G. Marinopoulos, L. Wirtz ,A. Marini, V. Olevano, A. Rubio, L. Reining, Appl. Phys. A 78 (2004) 1157.

DOI: 10.1007/s00339-003-2467-z

[14] Y. Mao, J. Zhong, Y. Chen: First principles study of the band structure and dielectric function of (6, 6) single-walled zinc oxide nanotube, Physica E 40 (2008) 499-502.

DOI: 10.1016/j.physe.2007.07.008

[15] D. Jana, L.C. Chen, C. W. Chen, S. Chattopadhyay and K.H. Chen, Carbon45 (2007) 1482.

[16] H. Pan, Y. P. Feng, J. Y. Lin, First-principles study of optical spectra of single-wall BC2N nanotubes. Phys. Rev. B, v. 73, p.035420-[6pages], (2006).

[17] M. Machon,S. Reich, C. Thomsen, D. Sanchez-Portal, P. Ordejon: Ab initio calculations of the optical properties of 4-Å-diameter single walled nanotubes. Phys Rev B 2002; 66: 155410-5.

DOI: 10.1103/physrevb.66.155410

[18] X.P. Yang H.M. Weng , J. Dong : Optical properties of 4Å single-walled carbon nanotubes inside zeolite channels studied from first principles calculations. Euro Phys J B 2003; 32: 345-50.

DOI: 10.1140/epjb/e2003-00108-5

[19] H.J. Liu , C.T. Chan: Properties of 4 Å carbon nanotubes from first-principles calculations. Phys Rev B 2002; 66: 115416-20.

[20] Z.M. Li, Z.K. Tang, H.J. Liu, N. Wang, C.T. Chan, R. Saito, S. Okada, G. D. Li ,J. S. Chen, N. Nagasawa, and S. Tsuda, Phys. Rev. Lett. 87, 127401 (2001).

[21] M.C. Payne M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos: Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys 1992; 64: 1045-1097.

DOI: 10.1103/revmodphys.64.1045

[22] S.J. Clark M.D. Segall C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Rafson, S.J. Clark M.C. Payne. First–rinciples Methods Using CASTEP. Zeitschrift feur Kristallographie 220 (5-6) pp.567-570 (2005).

DOI: 10.1524/zkri.220.5.567.65075

[23] D. Vanderbilt, Phys Rev. B 41, R7892 (1990).

[24] H.J. Monkhorst, J.D. Pack: Special points for Brillouin-zone integrations. Phys rev B 1992; 13: 5188-92.

DOI: 10.1103/physrevb.13.5188

[25] J.P. Perdew , K. Berke, M. Ernzerhof: Generalized gradient approximation made simple. Phys Rev Lett 1996; 77: 3865-8.

DOI: 10.1103/physrevlett.77.3865