Theoretical investigation of electronic and magnetic characteristics of ZnSe substituted and co-substituted with TM

The electronic properties and magnetism for Cr x Zn[Formula: see text]Se and V x Zn[Formula: see text]Se ([Formula: see text]; 12.5%) supercell structures containing 32 and 64 atoms, V y Cr x Zn[Formula: see text]Se co-substituted supercell structures containing 32 atoms were studied using density functional perturbation theory. Electronic properties predicted the semi-metallic character for Cr x Zn[Formula: see text]Se, V x Zn[Formula: see text]Se and V y Cr x Zn[Formula: see text]Se. From calculations, it is observed that after the inclusion of the metal atoms into the crystal structure, the band bending characteristics are enhanced and more prominent. The obtained spin moments for V x Zn[Formula: see text]Se, Cr x Zn[Formula: see text]Se compounds with 12.5 and 6.25% concentrations of impurities are 3 and 4[Formula: see text] [Formula: see text], respectively. The co-substituting of vanadium of chromium metals in supercell structure increases the magnetization of V y Cr x Zn[Formula: see text]Se system. The Curie temperatures are calculated for Cr x Zn[Formula: see text]Se, V x Zn[Formula: see text]Se compounds. Our results predicted that Cr x Zn[Formula: see text]Se, V x Zn[Formula: see text]Se and V y Cr x Zn[Formula: see text]Se compounds are high Curie temperature diluted magnetic semiconductor materials for application in the production of Zn-based spintronic devices.