中文摘要：

利用基于密度泛函理论的第一性原理方法计算了纯ZnO和分别掺摩尔分数均为6．25％Al，Ni的ZnO的能带结构、电子态密度分布及光学性质。计算结果表明：ZnO掺杂Al，Ni后，其Fermi面均上移并进入导带；Zn0.9375Ni0．0625O的能带结构在导带底附近出现了4条杂质带。纯ZnO，Zn0.9375Ni0．0625O和Zn0.9375Ni0．0625O的光学性质在低能处有较大的差异，其中Zn0.9375Ni0．0625O在可见光区的吸收系数和反射率较之另外两种材料都相对较低，但三者的光学性质在高能处却非常相似。Zn0.9375Ni0．0625O的吸收边有蓝移的趋势，而Zn0.9375Ni0．0625O的吸收边红移。掺杂Ni对ZnO的吸收系数等光学性质的改变更为明显。

英文摘要：

The band structure, density of electron state and optical properties of pure ZnO and ZnO doped with 6.25% （in mole） Al or Ni were calculated by the first-principle method based on density function theory. The calculation results show that the Fermi level of the ZnO doped with Al or Ni move up to the conductor band, and there are four impurity bands in the band structure of Zn0.9375Ni0.0625O. The optical properties of pure ZnO, Zn0.9375Ni0.0625O and Zn0.9375Ni0.0625O have a large difference in the low energy range, but are similar in the high energy range. In the visible light range, the absorption coefficient and reflectivity of the Zn0.9375Ni0.0625O are much smaller than the others. The absorption edge of the Zn0.9375Ni0.0625O shifts to the blue. Moreover, the absorption edge of the Zn0.9375Ni0.0625O shifts to the red. The optical properties of Ni-doped ZnO are obviously changed.