Magnetic properties of carbon doped CdS: A first-principles and Monte Carlo study

Abstract

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 $1.22{\ensuremath{\mu}}_{B}$. Ferromagnetic coupling is generally observed between these magnetic moments. A transition temperature of $270\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ is predicted through Monte Carlo simulation. The ferromagnetism of C doped CdS can be explained by the hole-mediated double exchange mechanism.