Zn_2SiO_4∶Mn^(2+)电子结构及光学性质的第一性原理计算

First-principles Calculations on the Electronic Structure and Optical Properties of Zn_2SiO_4∶ Mn^(2+)

采用基于密度泛函(DFT)理论的第一性原理平面波超软赝势计算方法,对Zn2SiO4∶Mn2+的电子结构(能结构、态密度)和光学性质进行了理论计算。计算结果表明,Zn2SiO4∶Mn2+是一种间接带隙半导体,禁带宽度为2.934 eV;其能态密度主要由Zn-3d,O-2p和Si-3p决定;静态介电函数ε1(0)=2.82;折射率n0=1.75;吸收系数最大峰值为7.37×104cm-1;利用计算的能带结构和态密度分析了Zn2SiO4∶Mn2+材料的介电函数、反射谱、复折射率以及消光系数等光学性质,为Zn2SiO4∶Mn2+发光材料的设计与应用提供了理论依据。

The electronic structure and optical properties of ZnzSiO4： Mn^2＋ have been calculated by using the first-principles density function theory pseudopotential method. The results show that： ZnzSiO4： Mn^2＋ is a indirect semiconductor material with a band gap of 2.934 eV, The density of state is mainly composed of O-2p, Si-3p, Zn-3d, The static dielectric function ε1 （0） is 2.82 ; the refleetivity no is 1.75, the biggest peak of absorption coefficient is 7.37 × 10^4 cm^-1. Furthermore, dielectric functions, reflection spectra, refractive index extinction coefficient of Zn2SiO4： Mn^2＋ are analyzed in terms of calculated band structure and density of state. The results offer theoretical data for the design and application of Zn2SiO4： Mn^2＋ green phosphors.