Reversible switching in gold-atom–organic-molecule complex induced by reversible bond formation

• The quantum transport properties of the PTCDA molecule are investigated.
• The adsorption of a gold atom can modulate the conductance of the junction.
• The switching behavior can be turned off by replace the electrode.

By applying nonequilibrium Green’s functions in combination with the density-functional theory, we investigate the electronic transport properties of a molecule PTCDA sandwiched between two Au electrodes. The results show that the adsorption of an Au atom can modulate the conductance of the Au–PTCDA–Au junction remarkably. The reversible switching behavior can be found in this device, arising from the reversible bond formation between the Au adatom and the PTCDA molecule, which is in line with the experimental results. However, the switching behavior of the molecule PTCDA induced by reversible bond formation disappeared when the Au electrode is replaced by the armchair-edge graphene nanoribbons. That means the graphene electrodes with armchair termination deeply affect the electronic transport properties of the molecule PTCDA at small bias voltages.

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