Electronic structures and magnetism for carbon doped CdSe: Modified Becke–Johnson density functional calculations

• The CSe defects could induce the CdSe to be typical diluted magnetic semiconductor.
• Electronic structures show ferromagnetism come from p-d exchange-like p-p coupling.
• Chemical pair interactions indicate CSe prefer homogenous distribution in CdSe host.

Utilizing the full potential linearized augment plane wave method, the electronic structures and magnetism for carbon doped CdSe are investigated. Calculations show carbon substituting selenium could induce CdSe to be a diluted magnetic semiconductor. Single carbon dopant could induce 2.00 μB magnetic moment. Electronic structures show the long-range ferromagnetic coupling mainly originates from the p–d exchange-like p–p coupling interaction. Positive chemical pair interactions indicate carbon dopants would form homogeneous distribution in CdSe host. The formation energy implies the non-equilibrium fabricated technology is necessary during the samples fabricated.