Al和N共掺对Zn_(1-x)Mg_xO光学性质的影响

基于密度泛函理论第一性原理方法计算了Al和N共掺对Zn1-xMgxO在紫外光波段和可见光波段光学性质的影响.计算结果表明:光学性质变化主要发生在低能区,在高能区光学性质基本保持不变.介电函数虚部、吸收光谱和消光系数计算表明,Al和N共掺后Zn1-xMgxO的光学吸收边产生红移,对部分紫外光和可见光的吸收增强.介电函数实部和反射光谱计算表明,Al和N共掺后Zn1-xMgxO的反射峰强度增大,静态介电常数ε1(0)从2.64增大为3.23.能量损失谱的计算表明,Al和N共掺后Zn1-xMgxO的等离子体共振频率发生蓝移,共振频率的振幅增大.

Effect of Al and N codoping on the optical properties of Zn1-xMgxO

Effects of Al and N codoping on the optical properties of Zn_1-xMg_xO in ultraviolet and visual spectral regions have been systematically investigated using density functional theory based on the first-principles method. It is found that the optical properties of Zn_1-xMg_xO are caused by the codoped Al and N to vary mainly in a low energy region, whereas they remain almost unchanged in a high energy region. The detailed calculations, including the imaginary part of the dielectric constant, absorption spectrum and extinction coefficient, indicate that due to the codoped Al and N, the optical absorption of Zn_1-xMg_xO shifts toward lower energy and the absorption of the ultraviolet and the visible absorption increase. Study on the real part of the dielectric constant and reflection spectrum of Zn_1-xMg_xO shows that the codoped Al and N are responsible for the increased reflection peak intensity, and also for the static dielectric constant increasing from 2.64 to 3.23. In addition, the calculations from the current electron energy loss function indicate that the codoped Al and N lead to the enhanced amplitude and the blue shift of the plasma resonant frequency of Zn_1-xMg_xO.