Fe,Ni掺杂CdS的电子结构和光学性质

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ε₂（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.

Electron Structure and optical properties of CdS doped with Fe and Ni

The energy band structure, density of states, dielectric function and optical absorption properties of CdS doped with Fe or Ni and co-doped with Fe and Ni have been investigated by using density functional theory. The calculated results show that the lattice constant of the systems of doped-CdS reduce, the band gap is reduced, a new peak appears at 0.53eV in the imaginary part of dielectric function of doped CdS. Moreover, the optical absorption spectrum shows an obvious red shift , and a strong peak is observed at 1.35eV after doping. Calculated results reported in the literature.