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Mn、Fe掺杂ZnS的第一性原理计算

DOI: 10.11858/gywlxb.2010.06.008, PP. 449-454

Keywords: 密度泛函理论(DFT),第一性原理,掺杂,光学性质

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Abstract:

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Mn3d,Fe3d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。

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