Adsorption-induced magnetism properties in graphene

Using first-principles calculations, we investigate magnetic properties and electronic structures of graphene with H, N and P adsorptions. With a change in adsorption density from 1/50 to 1/162 a band gap changing from ∼1.2 to 0.1 eV emerges in a H-absorbed graphene, leading to the semiconducting graphene and showing ferromagnetism with the magnetic moment of the system changing from 0.76 to 0.42μB. The unpaired electrons in the absorbed N/P atoms are polarized and thus it exhibits magnetic moment per N/P atom changing from 0.38/0.20 to 0.60/0.14μB and metallic and half-metallic magnetism, respectively. The spin-polarized graphene system has a great application prospect in spintronics.

Research Highlights► Magnetic properties and electronic structures of graphene. ► Magnetism changing with H, N and P adsorption. ► Band gap changing with adsorption density.