Electronic Properties of Graphene Nanoribbons Doped with Pyrrole-Like Nitrogen

Doping of graphene nanoribbons with various chemical elements leads to a change in their band structure, which significantly expands the range of applications of these objects in modern electronic devices. In this work, the authors investigate graphene nanoribbons of the «armchair» and «zigzag» types with different concentrations of pyrrole-like nitrogen at the edges. The SCC-DFTB method was used to establish the most energetically favorable configurations of pyrrole-like nitrogen at each edge of graphene nanoribbons. The relationship between the energy gaps of graphene nanoribbons and the content of the considered functional nitrogen-containing groups in them was determined. Calculations have shown that, by incorporating into the atomic lattice, pyrrole-like nitrogen at the «zigzag» edge transfers a greater amount of charge to nearby carbon atoms, which makes such nanoribbons more chemically active in comparison with «armchair» type nanoribbons. Nitrogen doped «zigzag» graphene nanoribbons may be a promising chemoresistive element of nanosensors; however, these conclusions require further calculations.