O.E. Glukhova, M.M. Slepchenkov, R.Y. Zhnichkov
The results of the theoretical investigation of the curvature influence of graphene on its electronic properties are presented in this work. The electronic spectrum of the compressed graphene nanoribbons are calculated by the originally developed computer system. The theoretical base of this complex is the quantum-chemical tight-binding method is consisted. The range of compression from 1 to 75 %. The graphene nanoribbon consisting of 550 atoms and having length of 6.62 nm and width of 1.99 nm was an object of investigation.
It is established that the ionization potential of the graphene nanoribbons nonlinear decrease (from 7 eV to 6.6 eV) at the consequence compression. This indicates about the work function reduction of the curved graphene nanostructure and therefore about its improved emission properties.
It is revealed that the energy gap of the graphene nanoribbon does not behave monotonically with the increase of the percent comression. Already at the insignificant compression (1-7%) the sharp decrease of the energy gap is observed which is replaced by the nonlinear increase at the compression of structure on 20%. However, the resulting range of the energy characteristic suggests that the conductivity of the curved graphene nanoribbons remains close to the conductivity of metals.
The calculations of distribution of the electronic density on coordinates of the compressed on 60 % graphene nanoribbons are carried out. The results of calculation showed that the most deviations of the electron density of the graphene nanoribbons obtained at its edges due to the unsaturated bond edge of the carbon atoms. In the central region of the nanoribbons structure the electron density varies much less.
Dr. Michail Michailovich Slepchenkov
Sararov State University, Assistant professor
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