Ferromagnetism of Ni and I co-doped CdS: A first-principles study

This study provides insight into understanding the electronic and magnetic properties of Ni-doped and (Ni, I) co-doped CdS, which are systematically investigated by adopting the first principles approach. The findings reveal that Ni doping at the Cd site in CdS crystal modifies its ground state of non-magnetic to half-metallic ferromagnet, whereas the introduction of I as a co-doping at the S site changes the ground state of Ni-doped CdS system from half-metallic to magnetic metal. More importantly, it is found that the magnetic moment of Ni-dopant is reduced and the magnetic exchange coupling between Ni sites is enhanced after I co-doping. The estimated Curie temperature of (Ni, I) co-doped CdS is above room temperature. These findings highlight that the co-doped (Ni, I) CdS sample is a promising potential candidate for spintronics applications in future.