Zn掺杂BaTiO3的电子结构及光学性能的第一性原理研究

Study of the First-principle of Electronic Structure and Optical Properties of Zn Doped BaTiO_3

利用第一性原理密度泛函理论,计算了不同浓度Zn掺杂BaTiO_3的电子结构和光学性质.计算结果表明:掺杂Zn后,禁带宽度减小,跃迁类型仍为间接跃迁,体系价带顶向高能方向移动,费米能级穿过了价带,体现出p型半导体的特征.在光学性质上,介电函数虚部在低能端出现新的波峰;无入射光情况下的纯BaTiO_3静态介电常数值为4.902,掺杂Zn后,静态介电常数明显增加.

Using the first-principles density functional theory,different concentrations were calculated electron-ic structures and optical properties of Zn-doped BaTiO_3.Results showed that the doped Zn elements,band-width ofthe system decrease,still for indirect transition,transition type system to the top of valence band to high-energy di-rection,Fermi energy level into the valence band,reflecting the characteristics of p-type semiconductor.On the op-tical properties,dielectric function imaginary part at the low end the emergence of the new wave;no pure BaTiO_3un-der static dielectric constant values of incident light was 4.902.After doped Zn,the static dielectric constant in-creased significantly.