中文摘要：

利用第一性原理方法研究了纯ZnO以及掺杂Al，Nj和（AJ，Ni）共掺的ZnO材料，对掺杂前后晶体的几何结构、能带结构和电子态密度，特别是光学性质进行了比较分析．计算结果表明，纯ZnO与Al—ZnO，Ni-ZnO和（Al，Ni）-ZnO的介电函数虚部在低能区有明显的差异，但在高能区则较为相似．在光学性质上，Al-ZnO较之Ni—ZnO在可见光区的吸收系数和反射率都非常低，反映其在可见光区有高透过率．而两原子共掺后的（Al，Ni）．ZnO，其光学性质较之单原子掺杂的情况有非常显著的变化．

英文摘要：

The lattice structure, band structure, density of state and optical properties of pure ZnO, Al, Ni doped ZnO and Al-Ni codoped ZnO were calculated by first-principles method respectively. The results reveal that the imaginary part of the dielectric function of pure ZnO and Al-ZnO, Ni-ZnO, （Al,Ni）-ZnO have an obvious difference in the low energy range, but are similar in the high energy range. As to the optical properties, the absorption coefficient and reflectivity of Al-ZnO are much smaller than Ni-ZnO, which means a higher transmissivity in the visible light range. Especially, compared with Al, Ni doped ZnO, （Al, Ni）- ZnO has a significant change in the optical properties.