Carbon doping of CdS is studied using first-principles calculations and Monte Carlo simulation. Our calculations predict ferromagnetism in C doped CdS, resulting from carbon substitution of sulfur. A single carbon substitution of sulfur favors a spin-polarized state with a magnetic moment of $1.22{\mu }_B$. Ferromagnetic coupling is generally observed between these magnetic moments. A transition temperature of $270\mathrm{K}$ is predicted through Monte Carlo simulation. The ferromagnetism of C doped CdS can be explained by the hole-mediated double exchange mechanism.

• Received 26 November 2007

DOI:https://doi.org/10.1103/PhysRevB.77.125211