不同3d过渡金属掺杂对ZnS电子结构和光学性质的影响

采用基于密度泛函理论的第一性原理方法对掺杂不同3d过渡金属元素的闪锌矿型ZnS系统进行了研究。结果表明,掺杂元素的主要贡献在费米面附近,掺杂后系统的价带底、导带均向低能方向移动,带隙变小。Fe、Mn、Cr、V的掺杂为n型掺杂,Cu、Ni、Co的掺杂为p型掺杂。掺杂后系统的光学吸收边都有明显的红移,在绿光区有较强的吸收。此外,V和Cr掺杂系统在远紫外区也有较强的吸收,结果与实验符合。

Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals

The electronic and optical properties of blende phase ZnS systems doped with 3d transition metal ions were studied by the first-principles method based on density functional theory. The density of state,band structure,and absorption coefficient were calculated. The obtained results indicated that the bottom of the valence band and the conduction band of all the doped systems shift to the low-energy area compared with that of pure ZnS,and the band gap reduces. The dopings of Fe,Mn,Cr,and V are the n-type dop...