Olga E. Glukhova,Sararov State University, Russia
Michail Slepchenkov,Sararov State University, Russia
We have investigated influence of the surface curvature on the emission properties of the graphene nanoribbons. We have considered process of axial compression for the graphene nanoribbons. The objects of the investigation were nanoribbons of two types: armchair and zigzag. The simulation of the compression process was performed by means of the tight-binding molecular modeling method. The boundary atoms located perpendicularly to compression axis were rigidly fixed. The uniform compression was performed along the longitudinal axis direction with velocity of 20 m/sec.
The first of the model for the graphene nanoribbon subjected to axial compression is an armchair nanoribbon consisting of 646 atoms and having length 71 Å and width 22.4 Å. Other model of the investigated graphene nanoribbon is a zigzag nanoribbon consisting of 550 atoms and length of 65Å and width of 19.8 Å.
Nanoribbon armchair compressed up to 90% of initial length has smallest ionization potential within performed investigation. Ionization potential of the graphene nanoribbons zigzag nonmonotonously changes. Nanoribbon zigzag compressed up to 85% of initial length has smallest ionization potential within the current investigation.
On a basis of the calculations one can conclude that the ionization potential of the curved graphene nanoribbons is less than for planar ribbons. Also, it was found that armchair graphene nanoribbons have smaller ionization potential then nanoribbons zigzag. Therefore, the emission properties of the curved armchair graphene nanoribbons are higher in comparison to zigzag ribbons.
Dr. Michail Michailovich Slepchenkov
Sararov State University, Assistant professor
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