Mn、Fe掺杂ZnS的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了闪锌矿结构的纯净ZnS、Mn掺杂ZnS和Fe掺杂ZnS的电子结构和光学性质,分析了掺杂对ZnS晶体的能带结构、电子态密度、光学吸收系数的影响。计算结果表明:掺杂体系费米能级附近的电子态密度主要来源于Mn 3d,Fe 3d态电子的贡献;Mn、Fe掺杂情况下的光吸收谱均向低能级方向移动且在低能端形成新的吸收峰,红移效应明显。

First-Principles Calculation of ZnS Doped with Mn or Fe

The electronic structure and optical properties of pure and Mn-doped or Fe-doped zinc blende ZnS were calculated by first-principles ultra-soft pseudopotential approach of the plane wave based upon the density functional theory, and the band structure, density of states and optical absorption properties were studied. The calculated results show that the density of states near Fermi energy level is derived from Mn 3d and Fe 3d states. Moreover, the optical absorption spectrum shows an obvious red shift, also extends to lower energy side and generates a new peak of optical absorption at the low-energy side after doping with Mn and Fe.