基于密度泛函理论(DFT)的第一性原理研究了Fe,Ni单掺杂和(Fe,Ni)共掺杂CdS的能带结构、电子态密度分布、介电常数和光学吸收系数,分析了掺杂后电子结构和光学性质的变化.计算结果表明:掺杂体系的CdS晶格常量均减少,能带宽度减小,介电函数虚部ε_2(ω)都在0.53 eV左右出现了一个新峰,吸收光谱发生明显的红移,它们均在1.35 eV处出现较强吸收峰. Based on the first principle of density functional theory (DFT), the energy band structure, electronic density of states distribution, dielectric constant and optical absorption coefficient of single-doped Fe, Ni and (Fe, Ni) The results show that the lattice constant of CdS decreases and the band width decreases, and the imaginary part ε_2 (ω) of the dielectric function appears around 0.53 eV The new peak, the absorption spectrum of significant redshift, they all appear in the strong absorption peak at 1.35 eV.