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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,Zn0.9375Al0.0625O和Zn0.9375Ni0.0625O的光学性质在低能处有较大的差异,其中Zn0.9375Al0.0625O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。Zn0.9375Al0.0625O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。
The band structure, electronic density of states distribution and optical properties of pure ZnO and ZnO doped with 6.25% Al and Ni respectively were calculated by the first principle method based on density functional theory. The calculated results show that after the Al and Ni doping ZnO, the Fermi surface goes up and enters the conduction band. There are four impurity bands in the band structure of Zn0.9375Ni0.0625O near the bottom of the conduction band. The optical properties of pure ZnO, Zn0.9375Al0.0625O and Zn0.9375Ni0.0625O have great difference at low energy. The absorption coefficient and reflectivity of Zn0.9375Al0.0625O in the visible region are more than those of the other two materials Low, but the optical properties of the three are very similar at high energy. The absorption edge of Zn0.9375Al0.0625O has a blue-shifted trend, while the absorption edge of Zn0.9375Ni0.0625O red-shifts. The change of optical properties such as the absorption coefficient of doped Ni to ZnO is more obvious.