Theoretical Investigation of Electronic and Magnetic Optical Properties of CdS Doped and Co Doped With Transition Metals (Mn, Fe, and Cu): Spin Density Functional Theory

On the basis of spin density functional theory (DFT), the structural, electronic, and magnetic properties of cadmium sulfide (CdS) doped and co-doped with transition metals (TMs) is scrutinized. The TM doped and co-doped systems convince the structural, electronic, and magnetic alterations of CdS semiconductor. The total magnetization of the studied systems is mostly contributed by transition atoms and slightly by S atoms. For mono-doped CdS, the hybridization between the localized d orbitals of TM and the p orbitals of S produces the magnetism. For co-doped CdS, the magnetism is generated from the double-exchange mechanism, the p-d and d-d hybridizations. The p-d hybridization is more prominent than the d-d hybridization. (Cd, Cu)S, (Cd, Cu, Mn)S, and (Cd, Cu, Fe)S exhibit the half-metallic character worthwhile for the spintronic applications. Finally, CdS doped with suitable impurities is an interesting dilute magnetic semiconductor and can be a potential contender for spintronic applications.