Electronic Properties of Monolayer Graphene with Doping of Nitrogen Atom: A Density Functional Theory Study

As a material that has been widely researched, graphene is certainly interesting because it has many unique features. In its development, graphene is very promising as an optoelectronic material. However, in theory, graphene has obstacles in its development because its band gap position is zero. With various modifications in opening the band gap so that it does not have a value of zero. In the current research, structural modifications were carried out on graphene layers by doping with a number of Nitrogen atoms. The modeling was carried out using graphene with a supercell size of 4 x 4 x 1. Our calculations are based on Density Functional Theory using the PBE - GGA function for potential exchange correlation. The result is the Fermi level shifting and emergence of magnetic moment through doping with Nitrogen atoms. The results obtained certainly open up opportunities for the development of graphene.