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采用第一性原理方法 ,研究了不同浓度的Nd掺杂对氧化锌的光学性质的影响,主要包括掺杂前后的介电函数的虚部、吸收系数和反射系数。研究结果表明:掺杂前后,介电函数的虚部在低能方向变化很大。同时随着Nd浓度的增加,其在低能方向的峰值增强。而对于吸收系数,未掺杂体系的吸收主峰比掺杂体系的主峰小,这主要是由于Nd的5d电子跃迁到导带底所形成的。同时通过计算反射系数,发现掺杂体系在紫外光区的透过率比掺杂前低;并且,随着Nd浓度的增加,其透过率减弱。
First-principles method was used to study the effects of different concentrations of Nd doping on the optical properties of ZnO, including the imaginary part of the dielectric function before and after doping, the absorption coefficient and the reflection coefficient. The results show that the imaginary part of the dielectric function changes greatly in the low energy direction before and after doping. At the same time, with the increase of Nd concentration, its peak in low energy direction increases. For the absorption coefficient, the main absorption peak of the undoped system is smaller than the main peak of the doped system, which is mainly due to the 5d electrons of Nd transition to the bottom of the conduction band. At the same time, by calculating the reflection coefficient, it is found that the transmittance of the doped system in the UV region is lower than that before the doping; and as the Nd concentration is increased, the transmittance of the doped system is weakened.