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

• Published in: Journal of magnetism and magnetic materials Vol. 414; pp. 10 - 13
• Main Authors: Fan, S.W., Song, T., Huang, X.N., Yang, L., Ding, L.J., Pan, L.Q.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.09.2016
• Subjects: Cadmium selenides; Carbon; Coupling; Dopants; Electronic structure; Electronic structures; Ferromagnetism; Intermetallics; Magnetism; Mathematical analysis; Modified Becke–Johnson potential; Electronic structures; Ferromagnetism; Modified Becke–Johnson potential
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2016.04.039

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 2.00μB 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. •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.