Study of induced half-metallic ferromagnetic property in CdO monolayer with non-metallic doping

Abstract

Doping is known to be an efficient way of altering the properties of materials. We have studied the structural, electronic and magnetic properties of non-metallic element (B, C and N)-doped CdO monolayer based on spin-polarized density function theory within the generalized gradient approximation (GGA) as revised for solids by Perdew, Burke and Ernzerhof (PBE-sol). Substituting B, C and N in O site with one atom in CdO monolayer induces spin polarized localized states in the gap or near the valence band and exhibit local magnetic moments ~ 1 μΒ, ~ 2 μΒ and ~ 1 μΒ respectively. It is found that the magnetic states in these doped systems are associated with the difference between the electronegativity of the dopant and the anion in the host. Our study shows that non-metal doped CdO is a promising candidate for novel nano-materials for future applications.