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Dependence of the 4ZGNR work function on the ribbon edges fictionalization. The atomic structures of the nanoribbon with a hydrogenated, fluorinated, and clean edges are shown. The red and blue dashed lines correspond to the theoretical (see Refs. 14 and 15 ) and experimental (see Ref. 13 ) values of the graphene work function.
Dependence of work function (a) and Fermi level (b) on the positions and types of the dopants. Only symmetry nonequivalent positions of the doping atoms were considered. The blue horizontal line corresponds to the work function (a) and Fermi level (b) of pure 4ZGNR.
Dependencies of the strain energy and work function of the 4ZGNR (a) and 6ZGNR (b) with hydrogenated edges upon the nitrogen impurities in theribbon structure. The strain energy is defined as a difference between the energy of the preferable position E4 (a), E6 (b), and the energy of current state, Ei. Only symmetry nonequivalent positions of the doping atoms were considered.
Dependence of the work function of the graphene nanoflakes on their perimeter.
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