In
this work, we report a detailed study of the electronic structure
and transport properties of mono- and difluorinated edges of zigzag
graphene nanoribbons (ZGNR) using density functional theory (DFT).
The calculated formation energies at 0 K indicate that the stability
of the nanoribbons increases with the increase in the concentration
of difluorinated edge C atoms along with an interesting variation
of the energy gaps between 0.0 to 0.66 eV depending on the concentration.
This gives a possibility of tuning the band gaps by controlling the
concentration of F for terminating the edges of the nanoribbons. The
DFT results have been reproduced by density functional tight binding
method. Using the nonequilibrium Green functional method, we have
calculated the transmission coefficients of several mono- and difluorinated
ZGNR as a function of unit cell size and degree of homogeneous disorder
caused by the random placement of mono and difluorinated C atoms at
the edges.