A first-principles study of fluoride saturation effect on the electronic transport properties of boron-doping armchair graphene nanoribbons

Electronic transport properties of born-doping armchair graphene nanoribbons (AGNRs) are studied by employing density functional theory (DFT) combined with non-equilibrium Greens function method (NEGF). We investigated the band structures, formation energy, I-V curve, spatial distribution of eigenstates and other transport properties of boron-doping AGNRs with fluoride-atom saturation. In our models, we found that AGNRs with B doping at the edge are the most stable at the same width owing to the electron localization, or spread effect throughout the molecule in conjugated bonds. When the dangling bonds are saturated by F, the energy bands of AGNRs are fluctuating. B atoms are symmetrically doped in the conduction direction. Under the bias, the rectifying ratio is 6.83 x 10(3). Negative differential resistance (NDR) can be observed through the calculated I-V curve. This result will be significant for the research of new oscillators, and provide the theoretical support for band selection in the future.