Al和Ni共掺ZnO光学性质的第一性原理研究

利用第一性原理方法研究了纯ZnO以及掺杂Al，Ni和（Al，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.关键词：ZnO掺杂第一性原理光学性质

First-principles study of the optical properties of ZnO doped with Al, Ni

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.