Structure, Electrical and Optical Properties of the Polar ZnO(0001) Surfaces

Abstract:

Based on the density functional theory, using the first-principles calculations method, the geometrical structure, electronic structure and optical properties of the ZnO(0001) surface were investigated. The calculated results show that a great change appears in the structure after the surface relaxation. The new energy levels were found in the band structure. The conductivity of the ZnO (0001) surface becomes stronger, showing the electrical properties of metal. On the other hand, imaginary part of the dielectric function of the ZnO(0001) surface also changes certainly. A new peak is observed in the low energy region. The results provide a theoretical basis for photoelectric device manufacturing and further development on the ZnO surface.

• Periodical: Advanced Materials Research (Volume 659)
• Pages: 25-29
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.659.25
• Online since: January 2013
• Authors: Qian Xiang, Zhi Hua Xiong, Ying Jiang, Zhen Zhen Qin, Lan Li Chen
• Keywords: Electronic Structure, First-Principle, Optical Property, ZnO Surface

References

[1] D. C. Look, B. Claflin, Y. I. Alivov, and S. J. Park, Phys. Stat. Sol. (a) 201, 2203-2212(2004).

DOI: 10.1002/pssa.200404803

[2] Tang Z K, Wang G K L, Yu P, et al, Appl. Phys. Lett 72, 3270-3275(1998).

[3] Hideki Tnak, Kazuhiko Ihara, Toshihiro Miyata, et al, J. Vac. Sci. Technol. A 22, 1757(2004).

[4] Ohta H, Kawamura K, Oriat M, et al, Appl. Phys. Lett 77, 475(2000).

[5] HeoY W, Varadarjan V, Kaufman M, Ren F, et al. Appl. Phys. Lett 81, 3046(2002).

[6] Z.H. Xiong, L.L. Chen, C.D. Zheng, L. Luo, Q.X. Wan, Scripta Mater. 63, 1069(2011).

[7] L.L. Chen, Z.H. Xiong, Q.X. Wan, D.M. Li, Opt. Mater. 32, 1216(2010).

[8] Zhihua Xiong, Lanli Chen, Qixin Wan, Dongmei Li, Proc. SPIE 7658, 765808 (2010).

[9] J. Hu, W.P. Guo, X.R. Shi, B.R. Li, J.G. Wang, J. Phys. Chem. C 113, 7227 (2009).

[10] V. Ney, S. Ye, et al, J. Appl. Phys. 104, 083904(2008).

[11] P. Lazcano, M. Batzill, U. Diebold, P. Haberle, Phys. Rev. B 77, 035435(2008).

[12] Christian M Schlepütz et al, J. Phys.: Condens. Matter 24, 095007 (2012).

[13] Brillson, L. J., Dong, Y, et al, Phys. Status Solidi C. 10, 1002(2012).

[14] Zhi Yang, Shi-Jie Xiong, Surface Science 605, 40-45(2011).

[15] Li Qi, Fan Guang-Han, Xiong Wei- Ping, Zhang Yong, Acta. Phys. Sin. 59, 06(2010).

[16] Zi Nan Zhang et al, Key Engineering Materials, 512-515, 1253(2012).

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

[18] P. E. Blöchl, Phys. Rev. B 50, 17953–17979 (1994).

[19] G. Kresse, and J. Hafner, Phys. Rev. B 47, 558-561(1993).

[20] G. Kresse, and J. Furthermuller, Phys. Rev. B 54, 11169-11186, (1996).

[21] X.Q. Dai, H.J. Yan, J.L. Wang, et al, J. Phys: Condens. Matter 20, 095002(2008).

[22] S. J. Pearton, D. P. Norton, K. et al, J. Vac. Sci. Technol. B 22, 932(2004).

[23] Anisimov V I, Aryasetiawan F, Lichtenstein A I, J. Phy: Condens. Matter 9, 767(1997).

[24] B. Meyer, D. Marx, Phys. Rev. B 67, 035403(2003).

[25] Yong Xu, Oliver T. Hofmann, Rinke Patrick, et al, Bulletin of the American Physical Society 57, 1(2012).