The electronic properties of zigzag graphene oxide nanoribbons (ZGOR) are presented. The results show interesting behaviors which are considerably different from the properties of the perfect graphene nanoribbons (GNRs). The theoretical methods include a Huckel-tight binding approach, a Green's function methodology, and the Landauer formalism. The presence of oxygen on the edge results in band bending, a noticeable change in density of states and thus the conductance. Consequently, the occupation in the valence bands increase for the next neighboring carbon atom in the unit cell. Conductance drops in both the conduction and valence band regions are due to the reduction of allowed k modes resulting from band bending. The asymmetry of the energy band structure of the ZGOR is due to the energy differences of the atoms. The inclusion of a foreign atom's orbital energies changes the dispersion relation of the eigenvalues in energy space. These novel characteristics are important and valuable in the study of quantum transport of GNRs.
We explore a model of armchair graphene nanoribbons tuned by functionalizing the edge states. Edge modifications are modeled by changing the electronic energy of the edge states in specific periodic patterns. The model can be considered to mimic a controlled doping process with different elements. The band structure, density of states, conductance, and local density of states are calculated, using the tight binding approach, Green’s function methodology, and the Landauer formula. The results show interesting behaviors, which are considerably different from the properties of the perfect nanoribbons. The hybridization of conducting bands with non-conducting bands, which appear perfectly flat in the perfect ribbon, opens up and modifies gaps in conductance near the Fermi level. One particular pattern of edge functionalization causes a strong, symmetric, and systematic band gap change about the Fermi level, modifying the electronic characteristics in the energy dispersion, density of states, local density of states, and conductance.
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