MODIFICATION OF THE ELECTRONIC PROPERTIES OF GRAPHENE DOPED WITH NITROGEN ATOMS

The unique physical properties of graphene, such as high electron mobility, strength, elasticity, and thermal conductivity, make it an ideal object for studying new physical phenomena. Despite significant advances in the study of its properties, graphene's potential is still far from being exhausted, and studies of its possible practical application are continuing. In particular, graphene is considered as a promising material that can be used as the basis for nano-electronics. However, there is a significant limitation to its widespread use - it has a zero band gap. Therefore, the study of ways to modify its electronic properties, including using modeling, is relevant, as this may allow expanding the scope of graphene's applications in electronics, sensors, energy and other fields, allowing the creation of more efficient, fast and energy-efficient devices. The article presents the results of a study of the electronic properties of graphene doped with nitrogen atoms using the computer modeling method. The research methodology is based on first-principle calculations using the density functional (DFT) method using the VASP software package. The simulation was performed for a 4 × 4 hexagonal supercell with a variable concentration of nitrogen atoms from 3.125 to 18.750 %. In the course of the study, it was found that doping graphene with nitrogen atoms leads to significant changes in its electronic properties. The formation of a band gap and the displacement of the Fermi level above the Dirac point are shown, which transforms graphene into an n-type semiconductor. A nonmonotonic dependence of the band gap width on the concentration and arrangement of nitrogen atoms in the lattice is revealed. The results obtained during the study demonstrate the possibility of purposefully modifying the electronic properties of graphene by controlled nitrogen doping, which opens up new prospects for its practical application in nanoelectronics. The data obtained can be used to optimize the parameters of graphene structures in the development of new electronic devices.

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