Electronic structure and spin texture of Mo/N co-doped polar 2D-SiC

Abstract Incorporation of Mo and surface symmetry are critical in determining the spin polarisation and texture of a two-dimensional matrix. The spin-polarised band structure and spin texture of a honeycomb monolayer consisting of Mo doped into a 4H-SiC (001) substrate are investigated using the first-principles plane-wave pseudopotential method based on the density functional theory. The four-fold degenerate energy band that crosses the Fermi level in the interval Γ→M→K→Γ reveals that d electrons with small-polaron behaviour act as itinerate conductive electrons, accounting for the magnetic anisotropy of the material. Interestingly, the spin-texture results demonstrate that both Rashba and Dresselhaus-type spin–orbit couplings coexist in this polar matrix. The incorporation of an N atom within a 2D-SiC-Mo monolayer not only increases the total magnetic moment but also widens the energy band gap of the 2D matrix.