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Doping of graphene with pyrolytic nitrogen. Energy and electronic properties

Svetlana A. Toom, Vladislav V. Shunaev, Saratov State University

Abstract

The aim of this research work was to simulate and study the properties of graphene nanoribbons doped with nitrogen of the pyrolytic type. For this purpose, supercells of armchair-type graphene nanoribbons with different nitrogen contents and doped with nitrogen were obtained. The next step was the calculation of the reaction enthalpy of the formation of the obtained supercells and the analysis of the band structure of the objects under consideration, determination of the Fermi level, construction of graphs of the density of electronic states (DOS). To solve this goal, the density functional method was used in the tight-binding SCC DFTB 2 approximation.

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Toom Svetlana
Saratov State University
Russia

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