First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells

The magnetic behaviors in the ZnSe doped with 3d transition metal elements were analyzed. Analysis of electronic structures of Zn1-xTMxSe systems shows additional peaks at the Fermi level derived from TM2+ 3d orbitals. The computed magnetic moments of approximately 4.0 µB for Zn1-xCrxSe, Zn1-xFexSe, and Zn1-xNixSe systems at impurity concentrations of x=6.25 % and 12.5 % indicate significant magnetic behavior and primary contribution to the magnetization of defective structures arising from the TM d states. Total energy simulations comparing ferromagnetic and antiferromagnetic behaviors demonstrate the ferromagnetic (FM) phase stability of ZnSe:(Cr, Fe, Ni). The magnetization of TMxZn1-xSe systems is depends on the dopant concentration. Besides, Curie temperatures for ZnSe:TM systems were estimated and our results revealing that CrxZn1-xSe and NixZn1-xSe compounds are promising candidates for spintronic applications such as spin valves, while FexZn1-xSe is paramagnetic and represents a useful material for optoelectronics field.