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We investigate using the Landauer formalism,which combines both the non-equilibrium Green’s function and density functional theory,the effects of separation and orientation between two electrodes of boron-doped capped-carbon-nanotube-based molecular junctions on negative differential resistance.The results show that this negative differential resistance behavior is strongly dependent on the separation and orientation between the two electrodes.A gap width of 0.35 nm and maximal symmetry achieves the best negative differential resistance behavior.
We investigate using the Landauer formalism, which combines both the non-equilibrium Green’s function and density functional theory, the effects of separation and orientation between two electrodes of boron-doped capped-carbon-nanotube-based molecular junctions on negative differential resistance. show that this negative differential resistance behavior is strongly dependent on the separation and orientation between the two electrodes. A gap width of 0.35 nm and maximal symmetry achieves the best negative differential resistance behavior.