Fe,Ni掺杂CdS的电子结构和光学性质  

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

作　　者：包秀丽[1] 李春霞[1] 

机构地区：[1]长江师范学院物理学与电子信息工程系,重庆408003

出　　处：《原子与分子物理学报》2012年第2期365-371,共7页Journal of Atomic and Molecular Physics

基　　金：长江师范学院科研项目(2010C3Jsky022)

摘　　要：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.The energy band structure, density of states, dielectric function and optical absorption proper ties of CdS doped with Fe or Ni and codoped with Fe and Ni have been investigated by using density functional theory. The calculated results show that the lattice constant of the systems of dopedCdS re duce, the band gap is reduced, a new peak appears at 0.53 eV 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 1.35 eV after doping. Calculated results reported in the literature.

关 键 词：CDS 密度泛函理论 磁性离子掺杂 电子结构 光学性质 

分 类 号：O641[理学—物理化学]