Document Type : Original Research Article
Department of Research and Development, UOP, Texas, U.S.A
In this study, graphene structures simultaneously doped with boron and nitrogen in a single layer are investigated. And optimized. Finally, the best graphedine structures doped with a boron atom and a nitrogen atom were determined. In pure Graddine PDOS and DOS diagrams, only the p-orbitals play a major role around the Fermi region. In fact, the peaks around the Fermi region correspond to the p orbitals in the guide bar and the capacity bar. In general, capacitance and conduction bands are bands close to the Fermi level and determine the amount of electrical conductivity in solids. In the pure bilayer graphene strip structure, the zero Fermi energy level is in the energy gap range. The energy gap is completely open in the entire Brillouin area, and at the point of the direct energy gap a magnitude (eV) of 0.141 is seen. If the energy gap values are classified according to conductivity, semiconductor and insulation, pure two-layer graphite can be considered a semiconductor with direct energy gap. If the energy gap is zero electron volts, matter is conductive.