Ag Incorporation on ZnO(10 0) Surface: First Principles Study
Abstract: Based on the density function theory, we have performed first principles calculations of energetic stability and conductive properties and electronic structure of Ag incorporation on ZnO (10 0) surface, and after calculations, we have analyzed the relaxation of the structure and formation energy of Ag incorporation on ZnO (10 0) surface at different layers. Our results show that com-pared with pure ZnO (10 0), there is an obvious effect on the relaxation of the structure for Ag incorporation on ZnO (10 0) surface. Simultaneously, we found that the formation energy of the Ag incorporation on the first layer is the lowest in all cases. Therefore, Ag incorporation on the first layer is the most stable, which indicates that Ag atom prefers to collect in the surface layer instead of the bulk. And we found that the system for Ag incorporation on ZnO (10 0) surface demonstrates as p-type, which is in favors of fabricating p-type material. However, the ionization of Ag incorporation on ZnO (10 0) surface is much higher, which hinders the electronic ionize.
文章引用: 胡宏铎 , 陈兰丽 (2014) Ag嵌入ZnO(10 0)表面的第一性原理研究。 应用物理， 4， 155-161. doi: 10.12677/APP.2014.48018
 Zeng, Y.J., Ye, Z.Z., Xu, W.Z., Li, D.Y., Lu, J.G., Zhu, L.P. and Zhao, B.H. (2006) Dopant source choice for forma- tion of p-type ZnO: Li acceptor. Applied Physics Letters, 88, Article ID: 062107.
 Wan, Q.X., Xiong, Z.H., Dai, J.N., Rao, J.P. and Jiang, F.Y. (2008) First-principles study of Ag-based p-type doping difficulty in ZnO. Optical Ma-terials, 30, 817-821.
 Xu, W.Z., Ye, Z.Z., Zhou, T., Zhao, B.H., Huang, J.Y., et al. (2004) Low-pressure MOCVD growth of p-type ZnO thin films by using NO as the dopant source. Journal of Crystal Growth, 265, 133.
 Tae, H.K, Jin, J.P. and Sang, H.N, (2009) Fabrication of Mg-doped ZnO thin films by laser ablation of Zn: Mg target. Applied Surface Science, 255, 5264-5266.
 Fan, J. and Freer, R. (1995) The roles played by Ag and Al dopants in controlling the electrical properties of ZnO va- ristors. Journal of Applied Physics, 77, 4795-4800.
 Gouvea, C.A.K., Wypych, F. and Moraes, S.G. (2000) Semiconductor-assisted Photodegradation of lignin, dye, and Kraft effluent by Ag-doped ZnO. Chemosphere, 40, 427-432.
 Xue, H., Xu, X.L., Chen, Y., et al. (2008) Influence of Ag-doping on the optical properties of ZnO films. Applied Sur- face Science, 255, 1806-1810.
 Duan, L., Lin, B.X. and Fu, Z.X. (2006) Enhancement of ultraviolet emissions from ZnO Films by Ag doping. Applied Physics Letters, 88, 232110-1-232110-232113.
 Charton, C. and Fahland, M. (2003) Optical properties of thin Ag films deposited by magnetron sputtering. Surface and Coatings Technology, 174-175, 181-186.
 Duan, L., Lin, B.X. and Fu, Z.X. (2006) Enhancement of ultraviolet emissions from ZnO films by Ag doping. Applied Surface Science, 88, 232110-1-232110-232113.
 Kresse, G. and Hafner, J. (1994) Ab initio molecular dynamics for liquid metals. Physical Review B, 47, 558.
 Kresse, G. and Furthermuller, J. (1996) Efficiency of ab-initio total energy calculations using a plane-wave basis set. Physical Review B, 54, 11169.
 Lee, C.J., Lee, T.J., Lyu, S.C., Zhang, Y., Ruh, H. and Lee, H.J. (2002) Field emission from well aligned zinc oxide nanowires grown at low temperature. Applied Physics Letters, 81, 3648(1-3).
 Xu, H., Zhang, R.Q. and Tong, S.Y. (2010) Interaction of O2, H2O, N2 and O3 with stoichiometric and reduced ZnO (10 0) surface. Physical Review B, 82, 155326(1-6).
 Yan, Y.F. and Wei, S.H. (2008) Doping asymmetry in wide-bandgap semiconductors: Origins and solutions. Physica Status Solidi (b), 245, 641-652.
 熊志华 (2008) ZnO掺杂改性的第一性原理研究. 博士学位论文, 南昌大学, 南昌.