First-Principles Investigation of Electronic Structure and Optical Properties in N-S
Abstract: To analyze the electronic structures and optical properties of pure-ZnO and N-S codoped ZnO, the defect formation and ionization energy, density of states, conductivity, dielectric constant and adsorption coefficient of varies complexes were calculated by the first-principles calculation methods based on Density Functional Theory (DFT). It is found that 3N-S codoping in ZnO not only enhances N acceptor solubility, but also leads to shallower acceptor energy, demonstrating that 3N-S codoping can obtain a high-quality and more stable p-type ZnO. Furthermore, as the incorporation of N atoms is increasing, the ionization energies of the complexes are sharply decreasing, and the conductivity of the system is enhanced. In addition, the calculation of the dielectric functions and adsorption spectrum shows that 3N-S codoped ZnO has interesting characteristic in the low-energy region. We expect that this theory study might be helpful for the experimental results.
文章引用: 胡宏铎 , 陈兰丽 (2014) N-S共掺ZnO的电子结构和光学性质的第一性原理研究。 应用物理， 4， 46-52. doi: 10.12677/APP.2014.44007
 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 Materials, 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.
 Yamamoto, T. and Katayama-Yoshida, H. (1999) Solution using a codoping method to unipolarity for the fabrication of p-type ZnO. Journal of Applied Physics, 38, L166.
 Chen, L.L., Xiong, Z.H., Wan, Q.X. and Li, D.M. (2010) Realization of p-type ZnO by (nN, Mg) codoping from first-principles. Optical Materials, 32, 1216-1222.
 Xiong, Z.H., Chen, L.L., Zheng, C.D., et al. (2010) A pathway to p-type conductivity in (nN, B)-codoped ZnO. Scripta Materialia, 63, 1069-1072.
 Duan, X.-Y., Zhao, Y.-J. and Yao, R.-H. (2008) Pushing p-type conductivity in ZnO by (Zr, N) codoping: A firstprinciples study. Solid State Communications, 147, 194.
 Wei, F.Y., Ni, L.S. and Cui, P. (2008) Preparation and characterization of N-S codoped TiO2 photocatalyst and its photocatalytic activity. Journal of Hazardous Materials, 156, 135-140.
 Wen, J., Zuo, C.Y., Xu, M., Zhong, C. and Qi, K. (2011) First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure. European Physical Journal B, 80, 25-30.
 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.
 Yan, Y.F. and Wei, S.H. (2008) Doping asymmetry in wide-bandgap semiconductors: Origins and solutions. Physica Status Solidi (b), 245, 641-652.
 Huang, K. and Han, N.Q. (1985) Solid state physics. Higher Education Press, Beijing.
 Sun, J., Wang, H.T., He, J.L. and Tian, Y.J. (2005) Ab initio investigations of optical properties of the high-pressure phases of ZnO. Physical Review B, 71, 125132.
 Chen, L.L., Xiong, Z.H., Wan, Q.X., et al. (2010) First-principles calculations for geometrical structures and electronic properties of nN-Mg codoped ZnO. Proceedings of SPIE, 7658, 76581M.