Prediction of magnetic anisotropy of 5d transition metal-doped g-C3N4

Based on density functional theory, we investigated the magnetic properties of 5d transition metal (TM) atoms at the porous sites of graphene-like carbon nitride (g-C3N4). Our results show that the TM adatoms bind to g-C3N4 much more strongly than to graphene, due to the unique porous structure of g-C3N4. The magnetic anisotropy energies (MAEs) for TM-doped g-C3N4 were investigated using the torque method. Huge MAEs are obtained, especially for Ir@g-C3N4 (12.4 meV per atom), with an easy axis perpendicular to the plane. Moreover, the MAE can be enhanced to 56.9 meV per atom by applying an electric field of up to 1.0 V A−1.