Electronic and magnetic properties of single vacancy graphene with hydrogen adsorptions analyzed using density functional theory method

Abstract

Abstract Graphene has become an exciting material to be studied because of its unique properties. One of the interesting phenomena is the change of its electronic and magnetic properties due to impurities adsorption. By using the spin-polarized density functional theory (DFT) method, we simulate single vacancy graphene with the adsorption of hydrogen atoms around the dangling bond to determine the electronic and magnetic properties of the material. In this study, we use a 4×4×1 supercell of single-layered graphene. We have four models, i.e., single vacancy graphene, and graphene with hydrogen adsorption in the dangling bond site with the atom’s variation number (H = 1, 2, 3 atoms). Our results show that the modifications of graphene in the form of single vacancy and hydrogen adsorptions makes the graphene material metal, except for the SV+2H model which shows a semiconductor characteristic. The presence of a single vacancy affects the magnetic moment of the modeled graphene layer. A single vacancy on the modeled graphene layer results in a total magnetic moment of 0.69 µB/cell. In the single vacancy graphene with three hydrogen atoms adsorption, we acquire the total magnetic moment of 0.15 µB/cell. This study shows that defects in the forms of vacancies and adsorption of hydrogen atoms can initiate magnetism on graphene. These results open a way of using graphene to create nanomagnetic devices.