CAJ | 학술논문

基于密度泛函理论的第一性原理,结合广义梯度近似,研究了Mg掺杂ZnO的能带结构、电子态密度、电荷密度和光学性质.结果表明：Mg替代Zn原子后会导致掺杂ZnO电子结构明显变化.由于Mg原子电子分布与Zn原子的差异,使低能量区和高能量区吸收系数和介电函数随掺杂量发生变化,反射率和能量损失谱也发生一些改变.随着Mg掺杂ZnO量的增大,掺杂后禁带宽度增大、吸收边蓝移、高能量区出现新的吸收峰和介电峰,掺杂不仅改变了光学性质的强度,对能级间隔也有一定影响.
기우밀도범함이론적제일성원리,결합엄의제도근사,연구료Mg참잡ZnO적능대결구、전자태밀도、전하밀도화광학성질.결과표명：Mg체대Zn원자후회도치참잡ZnO전자결구명현변화.유우Mg원자전자분포여Zn원자적차이,사저능량구화고능량구흡수계수화개전함수수참잡량발생변화,반사솔화능량손실보야발생일사개변.수착Mg참잡ZnO량적증대,참잡후금대관도증대、흡수변람이、고능량구출현신적흡수봉화개전봉,참잡불부개변료광학성질적강도,대능급간격야유일정영향.
Under the general gradient approximation, the band structure, electronic density of states, charge density and optical properties of Mg doped ZnO have been investigated by the first- principles calculation based upon density functional theory. The calculated results show that the substitution of Zn atom by Mg induce obvious changes in the electronic structure of ZnO. The absorption coefficient and dielectric function changes with the variation of the concentration of Mg atoms in the high and low energy ranges since the electronic distribution of Mg atom is different from that of the Zn atoms. At the same time, the reflectivity and loss function have same changes. The band gap increases and the absorption edge exhibits a blue shift when the concentration of Mg atoms increases in the Mg doped ZnO. Some new absorption peaks are observed in the high energy region. Moreover the doping not only changes the intensity of the optical properties, but have a certain impact on the energy level spacing.