Fig. 1. 2 × 2 × 2 ZnO supercell (where the red components represent the O atoms, gray represents the Zn atoms)2 × 2 × 2的ZnO的超胞 (红色代替O原子, 蓝紫色代替的是Zn原子)

Fig. 2. (a) Band Structures of ZnO; (b) PDOS of ZnO(a) ZnO能带结构图; (b) ZnO分波态密度图

Fig. 3. Structure of crystal cell after optimized: (a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i优化后的晶体结构图　(a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i

Fig. 4. Band structures (the dotted line in the graph is the Fermi energy level): (a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i能带结构图(图中虚线为费米能级)　(a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i

Fig. 5. PDOS (the dotted line in the graph is the Fermi energy level ): (a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i分波态密度(图中虚线为费米能级)　(a) Cu_Zn; (b) Cu_Zn-V_O; (c) Cu_Zn-V_Zn; (d) Cu_Zn-O_i

Fig. 6. The imaginary part of the dielectric function of ZnO, Cu_Zn, Cu_Zn-V_O, Cu_Zn-V_Zn, Cu_Zn-O_iZnO, Cu_Zn及含不同内在缺陷时(Cu_Zn-V_O, Cu_Zn-V_Zn, Cu_Zn-O_i)介电函数的虚部

Fig. 7. Absorption of Cu_Zn with varying intrinsic defects 有内在缺陷Cu_Zn的吸收光谱

Fig. 8. Reflectivity of Cu_Zn with varying intrinsic defects 有内在缺陷Cu_Zn的反射光谱