Transition Metal-Free Half-Metallicity in Two-Dimensional Gallium Nitride with a Quasi-Flat Band.

Abstract

Two-dimensional half-metallicity without a transition metal is an attractive attribute for spintronics applications. On the basis of first-principles calculation, we revealed that a two-dimensional gallium nitride (2D-GaN), which was recently synthesized between graphene and SiC or wurtzite GaN substrate, exhibits half-metallicity due to its half-filled quasi-flat band. We found that graphene plays a crucial role in stabilizing a local octahedral structure, whose unusually high density of states due to a flat band leads to a spontaneous phase transition to its half-metallic phase from normal metal. It was also found that its half-metallicity is strongly correlated to the in-plane lattice constants and thus subjected to substrate modification. To investigate the magnetic property, we simplified its magnetic structure with a two-dimensional Heisenberg model and performed Monte Carlo simulation. Our simulation estimated its Curie temperature (TC) to be ∼165 K under a weak external magnetic field, suggesting that transition metal-free 2D-GaN exhibiting p orbital-based half-metallicity can be utilized in future spintronics.