Chemically decorated boron-nitride nanoribbons

Abstract

Motivated by recent studies of graphenen nanoribbons (GNRs), we explored electronic properties of pure and chemically modified boron nitride nanoribbons (BNNRs) using the density functional theory method. Pure BNNRs with both edges fully saturated by hydrogen are semiconducting with wide band gaps. Values of the band gap depend on the width and the type of edge. The chemical decoration of BNNRs’ edges with four different functional groups, including –F, –Cl, –OH, and –NO₂, was investigated. The band-gap modulation by chemical decoration may be exploited for nanoelectronic applications.

Keywords

boron–nitride nanoribbons / chemical modification

References

[1] K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Filrsov, Science, 2004, 306: 666

[2] K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov, Nature, 2005, 438: 197

[3] Y. B. Zhang, Y. W. Tan, H. L. Stormer, and P. Kim, Nature, 2005, 438: 201

[4] C. Berger, Z. M. Song, X. B. Li, X. S. Wu, N. Brown, C. Naud, D. Mayou, t. B. Li, J. Hass, A. N. Marchenkov, E. H. Conrad, P. N. First, and W. A. de Heer, Science, 2006, 312: 1191

[5] C. Berger, Z. M. Song, T. B. Li, X. B. Li, A. Y. Ogbazghi, R. Feng, Z. T. Dai, A. N. Marchenkov, E. H. Conrad, P. N. First, and W. A. de Heer, J. Phys. Chem. B, 2004, 108: 19912

[6] M. Y. Han, B. Özyilmaz, Y. B. Zhang, and P. Kim, Phys. Rev. Lett., 2007, 98: 206805

[7] X. L. Li, X. R. Wang, L. Zhang, S. Lee, and H. J. Dai, Science, 2008, 319: 1229

[8] K. Nakada and M. Fujita, Phys. Rev. B, 1996, 54: 17954

[9] Y. Miyamoto, Phys. Rev. B, 1999, 59: 9858

[10] H. Lee, Y. W. Son, N. Park, S. Han, and J. Yu, Phys. Rev. B, 2005, 72: 174431

[11] M. Ezawa, Phys. Rev. B, 2006, 73: 045432

[12] Y. W. Son, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett., 2006, 97: 216803

[13] V. Barone, O. Hod, and G. E. Scuseria, Nano Lett., 2006, 6: 2748

[14] Q. M. Yan, B. Huang, J. Yu, F. W. Zheng, J. Zang, J. Wu, B. L. Gu, F. Liu, and W. H. Duan, Nano Lett., 2007, 7: 1469

[15] Z. F. Wang, Q. W. Shi, Q. X. Li, X. P. Wang, J. G. Hou, H. X. Zheng, Y, Yao, and J. Chen, App. Phys. Lett., 2007, 91: 053109

[16] X. J. Wu and X. C. Zeng, Nano Res., 2008, 1: 40

[17] W. L. Wang, S. Meng, and E. Kaxiras, Nano Lett., 2008, 8: 241

[18] J. Fernndez-Rossier and J. J. Palacios, Phys. Rev. Lett., 2007, 99: 177204

[19] O. Hod, J. E. Peralta, and G. E. Scuseria, Phys. Rev. B, 2007, 76: 233401

[20] O. Hod, V. Barone, and G. E. Scuseria, Phys. Rev. B, 2008, 77: 035411

[21] M. Ezawa, Phys. Rev. B, 2007, 76: 245415

[22] M. Ezawa, Physica E, 2008, 40: 1421

[23] Y. W. Son, M. L. Cohen, and S. G. Louie, Nature, 2006, 444: 347

[24] E. Rudberg, P. Satek, and Y. Luo, Nano Lett., 2007, 7: 2211

[25] O. Hod, V. Barone, J. E. Peralta, and G. E. Scuseria, Nano Lett., 2007, 7: 2295

[26] E. J. Kan, Z. Y. Li, J. L. Yang, and J. G. Hou, J. Am. Chem. Soc., 2008, 130: 4224

[27] K. S. Novoselov, A. K.Geim, and S. V. Morozov, Proc. Natl. Acad. Sci. USA, 2005, 102: 10451

[28] A. J. Du, S. C. Smith, and G. Q. Lu, Chem. Phys. Lett., 2007, 477: 181

[29] Z. H. Zhang and W. L. Guo, Phys. Rev. B, 2008, 77: 075403

[30] X. F. Gao, Z. Zhou, Y. L. Zhao, S. Nagase, S. B. Zhang, and Z. F. Chen, J. Phys. Chem. C, 2008, 112: 12677

[31] F. W. Zheng, Z. R. Liu, J. Wu, W. H. Duan, and B. L. Gu, Phys. Rev. B, 2008, 78: 085423

[32] C. H. Park and S. G. Louie, Nano Lett., 2008, 8: 2200

[33] V. Barone and J. E. Peralta, Nano Lett., 2008, 8: 2210

[34] F. W. Zheng, G. Zhou, Z. R. Liu, J. Wu, W. H. Duan, B. L. Gu, and S. B. Zhang, Phys. Rev. B, 2008, 78: 205415

[35] B. Delley, J. Chem. Phys., 1990, 92: 508

[36] B. Delley, J. Chem. Phys., 2003, 113: 7756

[37] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 1996, 77: 3865

[38] H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 1976, 13: 5188

RIGHTS & PERMISSIONS

2014 Higher Education Press and Springer-Verlag Berlin Heidelberg