Magnetic coupling properties of two-dimensional SiC with nonmetal atoms adsorbed: Density functional calculations

Abstract

The structural, electronic, and magnetic properties of the SiC monolayer with a series of nonmetal atoms adsorbed, including B, Cl, F, N, and O, are systematically investigated using first-principles calculations. Magnetic behavior is observed in the systems with B and N adsorbed, and both nonmetals and their neighboring Si/C atoms contribute to the magnetism of the monolayer. On the other hand, owing to the stable structures of the SiC monolayers with N and O adsorbed, we investigate the magnetic interaction in these two systems. Nonmagnetic (NM) coupling is found in two-dimensional SiC (2D-SiC) with two N atoms adsorbed. A tunable magnetic interaction is observed in 2D-SiC with two O atoms adsorbed. The magnetic coupling switches from ferromagnetic (FM) to antiferromagnetic (AFM) as the O–O distance increases. Our results show that the FM interaction originates from a p–d exchange-like p–p coupling interaction.