Electronic Structures of Antisite Defects in Chiral (6,2) SiC Nanotubes

Abstract:

Antisite defects are common defects in nanotube materials and have seriously impacts on their electronic properties. Based on density-functional theory calculations, the electronic structures of the antisite defective chiral (6, 2) SiCNTs are investigated. C antisite and Si antisite lead to the formation of a depression and a bump in the surface of the nanotube, respectively. In the band gap of the SiCNT with a C antisite defect, the occupied level near the top of the valence band is formed, while the unoccupied level originating from the Si antisite defect enters the conduction band of the SiCNT.

• Periodical: Materials Science Forum (Volume 873)
• Pages: 38-42
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.873.38
• Online since: September 2016
• Authors: Hu Shan Ma*, Hong Xia Liu, Ke Jian Li
• Keywords: Antisite Defects, Density Functional Theory, Electronic Structures, SiC Nanotubes

References

[1] S. Iijima, Helical microtubules of graphitic carbon, Nature 345 (1991) 56.

[2] P. Melinon, B. Masenelli, F. Tournus, A. Perez, Playing with carbon and silicon at the nanoscale, Nat. Mater. 6 (2007) 479.

DOI: 10.1038/nmat1914

[3] X.H. Sun, C.P. Li, W.K. Wong, N.B. Wong, C.S. Lee, S.T. Lee, B.K. Teo, Templating effect of hydrogen-passivated silicon nanowires in the production of hydrocarbon nanotubes and nanoonions via sonochemical reactions with common organic solvents under ambient conditions, J. Am. Chem. Soc. 124(2002).

DOI: 10.1021/ja0283706

[4] J.Y. Zhou, M. Zhou, Z.Y. Chen, Z.X. Zhang, C.C. Chen, R.S. Li, X.P. Gao, E.Q., SiC nanotubes arrays fabricated by sputtering using electrospun PVP nanofiber as templates, Surf. Coat. Technol. 203(2009) 3219-3223.

DOI: 10.1016/j.surfcoat.2009.03.055

[5] Z.F. Xie, D.L. Tao, J.Q. Wang, Synthesis of silicon carbide nanotubes by chemical vapor deposition, J. Nanosci. Nanotechnol. 7 (2007) 645 -652.

DOI: 10.1166/jnn.2007.142

[6] L.Z. Pei, Y.H. Tang, Y.W. Chen, C. Guo, X.X. Li, Y. Yuan, Y. Zhang, Preparation of silicon carbide nanotubes by hydrothermal method, J. Appl. Phys. 99 (2006) 114306.

DOI: 10.1063/1.2202111

[7] G. Cubiotti, Y. Kucherenko, A. Yaresko, A. Perlov, and V. Antonov, The effect of the atomic relaxation around defects on the electronic structure and optical properties of beta-SiC, J. Phys.: Condens. Matter 11 (1999), 2265.

DOI: 10.1088/0953-8984/11/10/013

[8] W. C. Lu, K. M. Zhang, and X. D. Xie, An electronic-Structure study of single native defects in beta-SiC, J. Phys.: Condens. Matter 5 (1993), 891.

[9] G. Cubiotti, Y. Kucherenko, A. Yaresko, A. Perlov, and V. Antonov, Electronic states and optical properties of beta-SiC containing paired antisite defects, J. Electron Spectrosc. Relat. Phenom. 88(1998), 957.

DOI: 10.1016/s0368-2048(97)00186-2

[10] R. Aavikko, K. Saarinen, F. Tuomisto, B. Magnusson, N. T. Son, and E. Janzen, Clustering of vacancy defects in high-purity semi-insulating SiC, Phys. Rev. B 75 (2007), 8.

DOI: 10.1103/physrevb.75.085208

[11] R.J. Baierle, P. Piquini, L.P. Neves, R.H. Miwa, Ab initio study of native defects in SiC nanotubes, Phys. Rev. B 74 (2006) 155425.

DOI: 10.1103/physrevb.74.155425

[12] E. C. Anota,G. H. Cocoletzi, Influence of point defects on the structural and electronic properties of SiC nanotubes, Central European Journal of Chemistry 12 (2014), 53.

DOI: 10.2478/s11532-013-0357-6

[13] R.J. Baierle, R.H. Miwa, Hydrogen interaction with native defects in SiC nanotubes, Phys. Rev. B 76 (2007) 205410.

[14] R. L. Liang, Y. Zhang, J. M. Zhang, and V. Ji, Adsorption of oxygen atom on the pristine and antisite defected SiC nanotubes, Physica B 405 (2010), 2673.

DOI: 10.1016/j.physb.2010.03.053

[15] M. Khodadad, S. M. Baizaee, M. Yuonesi, and H. Kahnouji, First-principles study of structural and electronic properties of lithium doped SiC nanotubes, Physica E 59(2014), 139.

DOI: 10.1016/j.physe.2014.01.015

[16] J. Dai, D. Chen, and Q. Li, First-principle study on the X (X=N, P, As, Sb) doped (9, 0) single-walled SiC nanotubes, Physica B 447(2014), 56.

DOI: 10.1016/j.physb.2014.04.065

[17] G. Alfieri, T. ElecKimoto, The structural and electronic properties of chiral SiC nanotubes: a hybrid density functional study, Nanotechnology 20 (2009) 28570.

DOI: 10.1088/0957-4484/20/28/285703

[18] B. Delley, An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules, J. Chem. Phys. 92 (1990) 508.

DOI: 10.1063/1.458452

[19] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865.

DOI: 10.1103/physrevlett.77.3865

[20] H.J. Monkhorst, J.D. Pack, Special points for Brillonin-zone integrations, Phys. Rev. B, Solid State 16(1977)1746.

[21] J. X. Song, Y.T. Yang, L.X. Guo, P. Wang, Z.Y. Zhang, Investigation on influence of antisite defects on electronic structure and optical properties of silicon carbide nanotube, Acta Physica Sinica 61 (2012) 237301.

DOI: 10.7498/aps.61.237301

[22] P. Piquini, R. J. Baierle, T. M. Schmidt, and A. Fazzio, Formation energy of native defects in BN nanotubes: an ab initio study, Nanotechnology 16 (2005), 827.

DOI: 10.1088/0957-4484/16/6/035