Effect of Size and Stress Field on Electronic Properties of ZnO Nanowires

Abstract:

The effects of external stress field f on band gap E_g(D, f) of ZnO nanowires (NWs) in a diameter range of D = 0.6 - 2.0 nm are investigated using first-principles density-function theory for the future application as nanogenerators. It is shown that the E_g(D,0) values decreases with the increasing diameter of ZnO NWs without the stress field. Moreover, E_g(D, f) decreases with increasing of f due to the rapid drop of conduction band maximum of ZnO NWs when D is constant. These findings imply that E_g(D,f) functions of ZnO NWs can be modulated by manipulating D and f, which may be help for design of ZnO nanogenerators with a higher generation output voltage.

• Periodical: Materials Science Forum (Volume 724)
• Pages: 209-212
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.724.209
• Online since: June 2012
• Authors: Cheng He, Wen Xue Zhang
• Keywords: Density Function Theory (DFT), Nanogenerators, Stress Field, ZnO Nanowires

References

[1] Z. L. Wang, Mater. Today 7, 26 (2004).

[2] B. L. Wang, S. Nagase, J. J. Zhao and G. H. Wang, Nanotechnology 18, 345706 (2007).

[3] Z. L. Wang, J. Phys.: Condens. Matter 16, R829 (2004).

[4] Z. L. Wang and J. H. Song, Science 312, 242 (2006).

[5] X. D. Wang, J. H. Song, J. Liu and Z. L. Wang, Science 316, 102 (2007).

[6] Y. Qin, X.D. Wang and Z. L. Wang, Nature 451, 809 (2009).

[7] G. D. Yuan, W. J. Zhang, J. S. Jie, X. Fan, J. A. Zapien, Y. H. Leung, L. B. Luo, P. F. Wang, C. S. Lee and S. T. Lee, Nano Lett. 8, 2591 (2008).

[8] B. Xiang, P. W. Wang, X. Z Zhang, S. A. Dayeh, D. P. R. Aplin, C. Soci, D. P Yu and D. L. Wang, Nano Lett. 7, 323 (2007).

[9] Y. F. Gao and Z. L. Wang, Nano Lett. 7, 2499 (2007).

[10] Q. Wang, Q. Sun, G. Chen, Y. Kawazoe and P. Jena, Phys. Rev. B 77, 205411 (2008).

[11] R. Q. Zhang, W. T. Zheng and Q. jiang, J. Phys. Chem. C 113, 10384 (2009).

[12] C. He, P. Zhang, Y.F. Zhu and Q. Jiang, J. Phys. Chem. C 112, 9045 (2008).

[13] X. Z. Li and J.B. Xia, Phys. Rev. B 68, 165316 (2003).

[14] M.V. Fistul and K.B. Efetov, Phys. Rev. Lett. 98, 256803 (2007).

[15] P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

[16] M. Bruno, M. Palummo, A. Marini, R. D. Sole and S. Ossicini, Phys. Rev. Lett. 98, 036807 (2007).

[17] K.S. Novoselow, A. K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva and A. A. Firsov, Science 306, 666 (2004).

DOI: 10.1126/science.1102896

[18] W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).

[19] P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964).

[20] B. Delley, J. Chem. Phys., 113, 7756 (2000).

[21] B. Delley, J. Chem. Phys., 92, 508 (1990).

[22] J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).

[23] C. He, W.X. Zhang, and Yu Li, J. Chem. Phys. 133, 204504(2010).

[24] D. D. Koelling and B. N. Harmon, J. Phys. C: Solid State Phys. 10, 3107 (1977).

[25] B. L. Wang, J. J Zhao, J. M. Jia, D. N. Shi, J. G. Wan, and G. H. Wang, Appl. Phys. Lett. 93, 021918 (2008).

[26] H. Karzel, W. Potzel, M. Köfferlein, W. Schiessl, M. Steiner, U. Hiller, G. M. Kalvius, D. W. Mitchell, T. P. Das, P. Blaha, K. Schwarz, and M. P. Pasternak, Phys. Rev. B 53, 11425 (1996).

DOI: 10.1103/physrevb.53.11425

[27] J.B. Li, S. H. Wei, S. S. Li and J. B. Xia, P Phys. Rev. B 74, 081201 (2006).

[28] X. Tang , H. F. Lu , C. Y. Ma, J. J. Zhao, Zhang. Q. Y. Physics Letters A 372, 5372 (2008).

[29] M. Catti, Y. Noel, and R. Dovesi, J. Phys. Chem. Solids 64, 2183 (2003).

[30] D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).

[31] J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).

[32] Y. F. Zhu, X. Y. Lang, and Q. Jiang, Adv. Funct. Mater. 18, 1422 (2008).