Induced Magnetism in Non-metal Doped CdS Monolayer

Abstract

The structural, electronic, and magnetic properties of CdS monolayer doped with non-metallic (NM) atoms B, C and N are studied based on ab initio density functional theory calculations within the generalized gradient approximation as revised for solids by Perdew, Burke and Ernzerhof (PBE-sol). The total magnetic moments per supercell of B, C and N-doped CdS monolayer is found to be ~1.0 µB, ~2.0 µB and ~1.0 µB respectively. As the electronegativity of the dopant increases, the local magnetic moment tends to localize and 2p-states of the dopants gradually move towards the valence band maximum of the host CdS. Our study also confirmed that the introduction of impurity atom by substitution of S atom results in half-metallic magnetism. Our investigation concludes that doping of NM element is an efficient way of altering the magnetic and electronic properties in CdS monolayer.