【摘要】 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.更多还原

【Abstract】 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.更多还原