Tuning magnetic splitting of zigzag graphene nanoribbons by edge functionalization with hydroxyl groups

Abstract

The electronic properties and relative stability of zigzag graphene nanoribbons are studied by varying the percentage of hydroxyl radicals for edge saturation using first principle calculations. The passivated structures of zigzag graphene nanoribbon have spin-polarized ground state with antiferromagnetic exchange coupling across the edge and ferromagnetic coupling along the edges. When the edges are specially passivated by hydroxyl, the potentials of spin exchange interaction across the two edges shift accordingly, resulting into a spin-semiconductor. Varying the concentration of hydroxyl groups can alter the maximum magnetization splitting. When the percentage of asymmetrically adsorbed hydroxyl reaches 50%, the magnetization splitting can reach a value as high as 275 meV due to the asymmetrical potential across the nanoribbon edges. These results would favor spintronic device applications based on zigzag graphene nanoribbons.