Effect of N doping on Electronic Band Structure and Magnetic Moments in Graphene Sheets: Density Functional Theory Study

Abstract

Abstract Graphene has become a material that is often discussed recently because of its unique properties. One of the obstacles in using graphene as a nanoelectronic device is its zero band gap energy. One effort that can be made to open this energy gap is by substituting N atoms. In this research, spin-polarization density functional theory is studied. We simulated 4 x 4 single-layer graphene supercells with varying numbers of N atom substitutions (N = 0, 1, 2 atoms). The GGA – PBE function is used in this modeling to complement the exchange – correlation potential. The result obtained is an open energy band gap when the Nitrogen atom is substituted. Nitrogen substituted in the form of graphite – N also causes the emergence of a magnetic moment in graphene, with a Fermi energy value for pristine graphene of -0.4607 eV, for G1N of -1.6140 eV, and for G2N of -1.3346 eV. These results pave the way for research and development of graphene in its application as electronic nanodevices.