Effect of doping Fe and Si on electronic structure and optical Properties of CdS

The geometrical structure, electronic properties and optical properties of CdS and M@CdS (M=Fe, Si) were studied systemically with first principles density functional theory. The band structure and density of states have been calculated to analyze the effect of the doping Fe and Si elements on the electronic properties and magnetic properties of CdS. The results show that all the conductive, magnetic and optical properties of CdS are changed by the doped elements. Both obvious and insignificant changes are found in some cases, which provide helpful guide for preparing doped CdS materials.