Half-metallicity in carbon-substituted CdS monolayer

•The C-doped CdS monolayer exhibits half-metallic behaviors, as is confirmed by the HSE06 method.•The long-range ferromagnetic order with a Curie temperature of about 280 K is available.•The C-doped CdS could be potentially useful to design magnetic nano-devices.

Based on ab initio density functional theory calculations within the generalized gradient approximation, the electronic structure and magnetic properties of the one- and two-C-doped CdS monolayer are investigated. The results show that the C-doped CdS system exhibits half-metallic behaviors with a total magnetic moment of 2.0μB/C, which is in good accord with the results obtained from the HSE06 functional. The magnetic moment mainly comes from the spin-polarized C-2p states in the band gap. The long-range ferromagnetic order with a Curie temperature of about 280 K is attributed to the p–d and p–p hybridizations via the C–Cd–S coupling chains.

Graphical abstractThe electronic band structure, total and partial DOS for the 4×4×1 supercell with a substitutional C atom. Figure optionsDownload full-size imageDownload as PowerPoint slide