Share This Article:

Structural and Electronic Properties of Impurities on Boron Nitride Nanotube

Abstract Full-Text HTML Download Download as PDF (Size:652KB) PP. 857-863
DOI: 10.4236/jmp.2011.28102    6,192 Downloads   12,060 Views   Citations


The structural and electronic properties of molybdenum and magnesium substitution doping in (10,0) boron nitride nanotube (BNNT), are investigated through first-principle calculations. The electronic band structures results indicate that the molybdenum doped systems behave as n-type impurity. However, the magnesium doped systems behave as p-type impurity when magnesium replaces boron, and as a n-type impurity when the magnesium replaces nitrogen. The analysis of the energies formation shows that the molybdenum replacing a boron and nitrogen atoms are more favorable than the magnesium substitution in boron and nitrogen.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

G. Soares and S. Guerini, "Structural and Electronic Properties of Impurities on Boron Nitride Nanotube," Journal of Modern Physics, Vol. 2 No. 8, 2011, pp. 857-863. doi: 10.4236/jmp.2011.28102.


[1] N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie and A. Zettl, “Boron-Nitride Nanotubes,” Science, Vol. 269, No. 5226, 1995, pp. 966-967. doi:10.1126/science.269.5226.966
[2] A. Rubio, J. L. Corkill and M. L. Cohen, “Theory of Graphitic Boron Nitride Nanotubes,” Physical Review B, Vol. 49, No. 7, 1994, pp. 5081-5084. doi:10.1103/PhysRevB.49.5081
[3] M. Terrones, “Carbon Nanotubes: Synthesis and Properties, Electronic Devices and Other Emerging Applications,” International Materials Reviews, Vol. 49, No. 6, 2004, 325-377. http://dx.doi:10.1179/174328004X5655
[4] J. J. Gooding, “Nanostructuring Electrodes with Carbon Nanotubes: A Review on Electrochemistry and Applications for Sensing,” Elextrochimica Acta, Vol. 50, No. 15, 2005, pp. 3049-3060. doi:10.1016/j.electacta.2004.08.052
[5] C. A. Dyke, J. M. Tour, “Covalent Functionalization of Single-Walled Carbon Nanotubes for Materials Applications,” Journal of Physical Chemistry A, Vol. 108, No. 51, 2004, pp. 11151-11159. doiv10.1021/jp046274g
[6] M. S. Dresselhaus, G. Dresselhaus and A. Jorio, “Unusual Properties and Structure of Carbonnanotubes,” Annual Review of Materials Research, Vol. 34, No. 1, 2004, pp. 247-278. doi:10.1146/annurev.matsci.34.040203.114607
[7] J.-X. Zhao and B.-Q. Dai, “DFT Studies of Electro-Conductivity of Carbon-Doped Boron Nitride Nanotube,” Materials Chemistry and Physycs, Vol. 88, No. 2-3, 2004, pp. 244-249. doi:10.1016/j.matchemphys.2003.10.018
[8] C. Zhi, Y. Bando, C. Tang and D. Golberg, “Immobilization of Proteins on Boron Nitride Nanotubes,” Journal of the American Chemical Society, Vol. 127, No. 49, 2005, pp. 17144-17145. doi:10.1021/ja055989+
[9] S. Chopra, A. Pham, J. Gaillard, A. Parker and A. M. Rao, “Carbon-Nanotube-Based Resonant-Circuit Sensor for Ammonia,” Applied Physics Letters, Vol. 80, No. 24, 2002, pp. 4632-4634. doi:10.1063/1.1486481
[10] C. Zandonella, “Is it All Just a Pipe Dream?” Nature, Vol. 410, No. 6830, 2001, pp. 734-735. doi:10.1038/35071183
[11] X. Wu and C. Zeng, “Adsorption of Transition-Metal Atoms on Boron Nitride Nanotube: A Density-Functional Study,” Journal of Chemical Physics, Vol. 125, No. 4, 2006, pp. 044711-1-044711-7. doi:10.1063/1.2218841
[12] J. H. Edgar, “Prospects for Device Implementation of Wide Band-Gap Semiconductors,” Journal of Materials Research, Vol. 7, No. 1, 1992, pp. 235-252. doi:10.1557/JMR.1992.0235
[13] P. Hohenberg and W. Kohn, “Inkomogeneous Electron Gas,” Physical Review B, Vol. 136, No. 3B, 1964, pp. 864-871. http://dx.doi:10.1103/PhysRev.136.B864
[14] P. Ordejon and J. M. Soler, “Self-Consistent Order-N Density-Functional Calculations for Very Large Systems,” Physical Review B, Vol. 53, No. 16, 1996, pp. 10441-10444. doi:10.1103/PhysRevB.53.R10441
[15] W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlations Effects,” Physical Review, Vol. 140, 1995, pp. 1133-1138. doi:10.1103/PhysRev.140.A1133
[16] E. Artacho, D. Sachez-Portal, P. Ordejon, A. Garcia and J. M. Soler, “Linear-Scaling Ab-Initio Calculations for Large and Complex Systems,” Physica Status Solidi B-Basic Research, Vol. 215, No. 1, 1999, pp. 809-817. doi:10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0
[17] J. P. Perdew, E. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, Vol. 77, No. 18, 1996, pp. 3865-3868. doi:10.1103/PhysRevLett.77.3865
[18] N. Troullier and J. L. Martins, “Efficient Pseudopotencials for Plane-Wave Calculations,” Physical Review B, Vol. 43, No. 11, 1991, pp. 1993-2006. doi:10.1103/PhysRevB.43.1993
[19] L. Kleinman and D. M. Bylander, “Efficacious Form for Model Pseudopotentials,” Physical Review Letters, Vol. 48, No. 20, 1982, pp. 1425-1428. doi:10.1103/PhysRevLett.48.1425
[20] H. J. Monkhorst, J. D. Pack, “Special points for Brillouin-Zone Integrations,” Physical Review B, Vol. 13, No. 12, 1976, pp. 5188-5192. doi:10.1103/PhysRevB.13.5188
[21] M. Fujita, K. Wakabayashi, K. Nakada and K. Kusaka, “Peculiar Localized State at Zigzag Graphite Edge,” Journal of the Physical Society Japan, Vol. 65, No. 7, 1996, pp. 1920-1923. doi:10.1143/JPSJ.65.1920
[22] N.S. Gajbhiye, R.S. Ningthoujam, “Structural, Electrical and Magnetic Studies of Nanocrystalline δ-MoN and γ-Mo2N,” Physica Status Solidi A, Vol. 1, 2004, pp. 3449-3454.
[23] H. Nakazawa, M. Itazaki and M. Ohba, “Molybdenum Complexes Bearing a Diaminosubstituted-Phosphiteboryl Ligand: Syntheses, Structures, and Reactivity Involving the Mo-B, B-P, and B-H Activation,” Journal of Organometallic Chemistry, Vol. 692, 2007, pp. 201-207. doi:10.1016/j.jorganchem.2006.04.049
[24] C. M. Fang, R. A. de Groot, R. J. Bruls, H. T. Hintzen and G de With, “Ab Initio Band Structure Calculations of Mg3N2 and MgSiN2,” Journal Physical: Condenser Matterial, Vol. 11, No. 25, 1999, pp. 4833-4842. doi:10.1088/0953-8984/11/25/304
[25] C.-L. Yang, X. Zhangb and K.-L. Hanb, “Ab initio Geometries, Electronic Structures of MgB2 Molecule,” Journal of Molecular Structure-Theochem, Vol. 677, No. 1-3, 2004, pp. 11-14. doi:10.1016/j.theochem.2004.01.041
[26] G. Guo and J. Lin, “Systematic Ab Initio Study of the Optical Properties of BN Nanotubes,” Physical Review B, Vol. 71, No. 16, 2005, pp. 165402-1-165402-12. doi:10.1103/PhysRevB.71.165402
[27] X. Blase, A. Rubio, S. Louie, M. Cohen, “Stability Constancy of Boron-Nitride Nanotubes,” Europhysics Letters, Vol. 28, pp. 335-340.
[28] J. E. Northrup, S. B. Zhang, “Dopant and Defct Energetics-Si in GaAs,” Physical Review B, Vol. 47, No. 11, 1993, pp. 1484-1492. doi:10.1103/PhysRevB.47.6791

comments powered by Disqus

Copyright © 2019 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.