Influence of the Hydrogen Adsorption to the Optical Properties of Boron Nitride Nanotubes

• Authors: A. Bayani
• Languages of publication: EN

Abstracts

EN

In this research we have studied physisorption of hydrogen molecules on armchair (3,3) boron-nitride nanotube using density functional methods. Optical properties of the boron-nitride nanotube, with and without adsorbed H₂ molecules, were investigated under parallel and perpendicular polarized electric fields. The results indicate that the nanotube optical gap slightly changes due to H₂ physisorption and increasing H₂ physisorption suppresses the boron-nitride nanotube optical spectrum. Also, the nanotube gets more transparent as the H₂ concentration increases, in other words boron-nitride nanotube dielectric function decreases. Anisotropic dielectric function is another result which is determined by random phase approximation method.

Keywords

EN

78.67.Ch; 85.35.-p; 68.43.-h; 67.63.Cd; 67.80.ff

Discipline

• 68.43.-h: Chemisorption/physisorption: adsorbates on surfaces
• 67.63.Cd: Molecular hydrogen and isotopes
• 67.80.ff: Molecular hydrogen and isotopes
• 85.35.-p: Nanoelectronic devices
• 78.67.Ch: Nanotubes

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 3
• Pages: 348-351

Dates

published

2016-03

received

2015-07-17

(unknown)

2016-02-19

Contributors

author

A. Bayani

• Institute of Nanoscience and Nanotechnology, Kashan University, Kashan, Iran

References

• [1] A.C. Dillon, K.M. Jones, T.A. Bekkedahl, C.H. Kiang, D.S. Bethune, M.J. Heben, Nature 386, 377379 (1997), doi: 10.1038/386377a0
• [2] D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P. Blake, M.P. Halsall, A.C. Ferrari, D.W. Boukhvalov, M.I. Katsnelson, A.K. Geim, K.S. Novoselov, Science 323, 610613 (2009), doi: 10.1126/science.1167130
• [3] S.H. Jhi, Y.K. Kwon, Phys. Rev. B 69, 245407 (2004), doi: 10.1103/PhysRevB.69.245407
• [4] A.H. Bayani, N. Shahtahmassebi, F.D. Vahedi, Physica E 53, 168 (2013), doi: 10.1016/j.physe.2013.05.008
• [5] F. Costanzo, P.L. Silvestrelli, F. Ancilotto, J. Chem. Theory Comput. 8, 1288 (2012), doi: 10.1021/ct300143a
• [6] Y. Wang, J.T.W. Yeow, J. Sensors 2009, 493904 (2009), doi: 10.1155/2009/493904
• [7] M. Dell'Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, L. Venkataraman, Nano Lett. 10, 2470 (2010), doi: 10.1021/nl100817h
• [8] L. Venkataraman, J.E. Klare, I.W. Tam, C. Nuckolls, M.S. Hybertsen, M.L. Steigerwald, Nano Lett. 6, 458 (2006), doi: 10.1021/nl052373+
• [9] D.J. Mowbray, G. Jones, K.S.J. Thygesen, Chem. Phys. 128, 111103 (2008), doi: 10.1063/1.2894544
• [10] J. Zhao, A. Buldum, Jie Han, Jian Ping Lu, Nanotechnology 13, 195 (2002), doi: 10.1088/0957-4484/13/2/312
• [11] M. Radosavljevic, J. Appenzeller, V. Derycke, R. Martel, P. Avouris, A. Loiseau, J.L. Cochon, D. Pigache, Appl. Phys. Lett. 82, 4131 (2003), doi: 10.1063/1.1581370
• [12] T. Oku, N. Koi, K. Suganuma, J. Phys. Chem. Solids 69, 1228 (2008), doi: 10.1016/j.jpcs.2007.10.116
• [13] D.V. Fakhrabad, T. Movlarooy, N. Shahtahmassebi, Phys. Status Solidi B 249, 1027 (2012), doi: 10.1002/pssb.201147475
• [14] J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996), doi: 10.1103/PhysRevB.54.16533
• [15] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [16] N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991), doi: 10.1103/PhysRevB.43.1993
• [17] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys. Condens. Matter 21, 39550219 (2009), doi: 10.1088/0953-8984/21/39/395502
• [18] J.M. Soler, E. Artacho, J.D. Gale, A. Garcıa, J. Junquera, P. Ordejon, D.S. Portal, J. Phys. Condens. Matter 14, 2745 (2002), doi: 10.1088/0953-8984/14/11/302
• [19] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.13.5188
• [20] J.G. Esteve, F. Falceto, C.G. Canal, Phys. Lett. A 374, 819 (2010), doi: 10.1016/j.physleta.2009.12.005
• [21] T.L. Pham, P.V. Dung, A. Sugiyama, N.D. Duc, T. Shimoda, A. Fujiwara, D.H. Chi, Comput. Mater. Sci. 49, S15 (2010), doi: 10.1016/j.commatsci.2010.02.041
• [22] X. Wu, J. Yang, J.G. Hou, Q. Zhu, J. Chem Phys. 121, 8481 (2004), doi: 10.1063/1.1799958
• [23] C. Ambrosch-Draxl, J.O. Sofo, Comput. Phys. Commun. 175, 1 (2006), doi: 10.1016/j.cpc.2006.03.005

Identifiers

DOI

10.12693/APhysPolA.129.348