First-principles study on electronic and magnetic properties of Cu-doped CdS

Based on the full-potential linearized augmented plane wave (FLAPW) method, the electronic structures and magnetic properties in Cu-doped CdS diluted magnetic semiconductors (DMSs) have been investigated. The results indicate that Cu-doped CdS systems show half-metallic character with a total magnetic moment of 1.0 μB per supercell. In the case of two Cu atoms substituting for Cd atoms, the long-range ferromagnetism is observed, which results from Cu(3d)–S(3p)–Cd–S(3p)–Cu(3d) coupling chain. The estimated Curie temperature of Cu-doped CdS is predicted to be 400 K, higher than room temperature. These results suggest that Cu-doped CdS may be a promising half-metallic ferromagnetic material for practical applications in electronics and spintronics.

► The Cu-doped CdS becomes 100% spin polarized.
► The long-range FM coupling is obtained.
► The hybridized Cu(3d)–S(3p)–Cd(4d)–S(3p)–Cu (3d) chain mechanism is found.