采用基于密度泛函理论(DFT)赝势平面波方法计算了ZnS体系Ni掺杂前后的能带结构、态密度和光吸收系数曲线.结果表明:纯ZnS的能带结构是直接带隙,态密度显示属离子性较强而共价键较弱的混合键半导体材料.掺Ni的ZnS禁带宽度随掺杂量增加逐渐减小,能带简并度增大,且向低能方向移动；在价带顶出现杂质能级,说明是p型掺杂.纯ZnS在3.9 eV以下无吸收,红外透过率较高.掺Ni后吸收边红移,且在低能端(绿光区)出现新的吸收峰.
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