Stability and electronic properties of small boron nitride nanotubes

Journal of Applied Physics

Volumn 105, Issue 8, 2009, Pages

  Zhang, Zhuhua ^a   Guo, Wanlin ^a   Dai, Yitao ^a  

^a NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO CALCULATIONS; BORON NITRIDE NANOTUBES; COUPLED EFFECTS; DOUBLE-WALLED; FREE ELECTRONS; HYBRIDIZATION EFFECTS; INTERWALL; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICALS; ROOM TEMPERATURES; SEMI-EMPIRICAL;

BORON; DIAMOND FILMS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR DYNAMICS; NANOTUBES; NITRIDES; ORGANIC POLYMERS; SOLIDS; STEREOCHEMISTRY; VIBRATIONS (MECHANICAL);

BORON NITRIDE;

EID: 65449184461     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3115446     Document Type: Article

References (54)

1. 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. 0031-9007 10.1103/PhysRevLett.87.127401 87, 127401 (2001).
2. Z. K. Tang, L. Zhang, N. Wang, X. X. Zhang, G. H. Wen, G. D. Li, J. N. Wang, C. T. Chan, and P. Sheng, Science 0036-8075 10.1126/science.1060470 292, 2462 (2001).
3. D. Conńtable, G. M. Rignanese, J. C. Charlier, and X. Blase, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.015503 94, 015503 (2005).
4. P. M. Ajayan and S. Iijima, Nature (London) 0028-0836 10.1038/358023a0 358, 23 (1992).
5. L. F. Sun, S. S. Xie, W. Liu, W. Y. Zhou, and Z. Q. Liu, Nature (London) 0028-0836 10.1038/35000290 403, 384 (2000).
6. N. Wang, Z. K. Tang, G. D. Li, and J. S. Chen, Nature (London) 0028-0836 10.1038/35044195 408, 50 (2000); L. C. Qin, X. Zhao, K. Hirahara, Y. Miyamoto, Y. Ando, and S. Iijima, Nature (London) 0028-0836 10.1038/35040699 408, 50 (2000).
7. X. Zhao, Y. Liu, S. Inoue, T. R. Suzuki, O. Jones, and Y. Ando, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.125502 92, 125502 (2004).
8. T. Hayashi, Y. A. Kim, T. Matoba, M. Esaka, K. Nishimura, T. Tsukada, M. Endo, and M. S. Dresselhaus, Nano Lett. 1530-6984 10.1021/nl034080r 3, 887 (2003).
9. L. Guan, K. Suenaga, and S. Iijima, Nano Lett. 1530-6984 10.1021/nl072396j 8, 459 (2008).
10. L. M. Peng, Z. L. Zhang, Z. Q. Xue, D. Wu, Z. N. Gu, and D. G. Pettifor, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.85.3249 85, 3249 (2000).
11. N. Sano, M. Chhowalla, D. Roy, and G. A. J. Amaratunga, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.113403 66, 113403 (2002).
12. S. Sawada and N. Hamada, Solid State Commun. 0038-1098 10.1016/0038-1098(92)90911-R 83, 917 (1992).
13. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B 49, 5081 (1994). 10.1103/PhysRevB.49.5081
14. N. G. Chopra, R. J. Luyken, and K. Cherrey, Science 0036-8075 10.1126/science.269.5226.966 269, 966 (1995).
15. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Europhys. Lett. 0295-5075 10.1209/0295-5075/28/5/007 28, 335 (1994).
16. K. Watanabe, T. Taniguchi, and H. Kanda, Nature Mater. 1476-1122 10.1038/nmat1134 3, 404 (2004).
17. Z. H. Zhang, W. L. Guo, and G. Tai, Appl. Phys. Lett. 0003-6951 10.1063/1.2714997 90, 133103 (2007).
18. L. Wirtz, A. Marini, and A. Rubio, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.126104 96, 126104 (2006).
19. H. J. Xiang, J. Yang, J. G. Hou, and Q. Zhu, Phys. Rev. B 0163-1829 10.1103/PhysRevB.68.035427 68, 035427 (2003).
20. L. Wirtz, A. Marini, and A. Rubio, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.126104 96, 126104 (2006).
21. A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe, Nano Lett. 1530-6984 10.1021/nl051739f 5, 2302 (2005).
22. K. Seino, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.93.036101 93, 036101 (2004).
23. E. Hernández, C. Goze, P. Bernier, and A. Rubio, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.4502 80, 4502 (1998).
24. S. Okada, S. Saito, and A. Oshiyama, Phys. Rev. B 0163-1829 10.1103/PhysRevB.65.165410 65, 165410 (2002).
25. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 0002-7863 10.1021/ja00299a024 107, 3902 (1985).
26. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
27. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
28. G. Kresse and J. Furthmuller, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54. 11169 54, 11169 (1996).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
30. Z. H. Zhang, W. L. Guo, and Y. Dai, Appl. Phys. Lett. 0003-6951 10.1063/1.3040007 93, 223108 (2008).
31. D. Golberg, Y. Bando, K. Kurashima, and T. Sato, Solid State Commun. 0038-1098 10.1016/S0038-1098(00)00281-7 116, 1 (2000).
32. M. Terauchi, M. Tanaka, K. Suzuki, A. Ogino, and K. Kimura, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00637-0 324, 359 (2000).
33. The temperature for a stable system can be defined by 3 2 N KB T=i=1 N Ei, where KB is the Boltzmann constant, N is the number of atom, T is the temperature, and Ei is the kinetic energy of the ith atom. Assuming all atoms have the same kinetic energy, when the total kinetic energy Et =N Ei is higher than the energy barrier ΔE, then we have a so-called critical equivalent temperature to overcome the barrier 3 KB Teq /2=ΔE. It should be noted that in a real system, the kinetic energies of atoms have a statistic distribution, and the energy barrier ΔE can be overcome in certain probability at much lower temperature than the Teq. Here the equivalent temperature is calculated in such a way only to provide a scale for discussion.
34. G. Mills, H. Jonsson, and G. K. Schenter, Surf. Sci. 0039-6028 10.1016/0039-6028(94)00731-4 324, 305 (1995).
35. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. 0021-9606 10.1063/1.1329672 113, 9901 (2000).
36. A. Marini, P. G. González, and A. Rubio, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.136404 96, 136404 (2006).
37. L. Wirtz, A. Rubio, R. A. Concha, and A. Loiseau, Phys. Rev. B 0163-1829 10.1103/PhysRevB.68.045425 68, 045425 (2003).
38. T. Dumitricã, M. Hua, and B. I. Yakobson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.70.241303 70, 241303 (R) (2004).
39. V. Barone, O. Hod, and G. E. Scuseria, Nano Lett. 1530-6984 10.1021/nl0617033 6, 2748 (2006).
40. O. Hod, V. Barone, J. E. Peralta, and G. E. Scuseria, Nano Lett. 1530-6984 10.1021/nl0708922 7, 2295 (2007).
41. G. Y. Guo and J. C. Lin, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71. 165402 71, 165402 (2005).
42. A. J. Read, R. J. Needs, K. J. Nash, L. T. Canham, P. D. Calcott, and A. Qteish, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.69.1232 69, 1232 (1992).
43. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B 0163-1829 10.1103/PhysRevB.76.085407 76, 085407 (2007).
44. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.51.6868 51, 6868 (1995).
45. Y. Kim, K. J. Chang, and S. G. Louie, Phys. Rev. B 0163-1829 10.1103/PhysRevB.63.205408 63, 205408 (2001).
46. C. L. Kane and E. J. Mele, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.78.1932 78, 1932 (1997).
47. J. Zhang, K. P. Loh, and M. Deng, J. Appl. Phys. 0021-8979 10.1063/1.2195888 99, 104309 (2006).
48. Z. H. Zhang and W. L. Guo, Phys. Rev. B 0163-1829 10.1103/PhysRevB.77. 075403 77, 075403 (2008).
49. B. Shan and K. Cho, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94. 236602 94, 236602 (2005).
50. The (3,0)(10,0) DBNNT actually has an indirect energy gap of 0.99 eV, and the direct energy gap of 1.04 eV shown in Fig. is measured at the point.
51. H. Mehrez, A. Svizhenko, and M. P. Anantram, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71.155421 71, 155421 (2005).
52. S. Okada and A. Oshiyama, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 91.216801 91, 216801 (2003).
53. W. S. Su, T. C. Leung, and C. T. Chan, Phys. Rev. B 0163-1829 10.1103/PhysRevB.76.235413 76, 235413 (2007).
54. B. Shan and K. Cho, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.081401 73, 081401 (R) (2006).