p-electron magnetism in CdS doped with main group elements

Abstract

On the basis of ab initio supercell calculations employing density functional theory (DFT) and post-DFT methods, we investigate the behavior of main group element impurities (B, C, N, Al, Si, P, Ga, Ge) in wurtzite (w) and zincblende (zb) CdS lattices. It is found that the impurities prefer the sulfur position and most of them, depending on the concentration, exhibit magnetic order. We find that for small concentrations (64zb and 72w supercells) a half-metallic behavior is found. For a 16-atom supercell for both the zb- and w-structure partly also unsaturated magnetic moments occur. The field dependence of the magnetic moments in these materials may lead to new technological applications of these magnetic semiconductors as tunable spin injection materials.