| Abstract: | In this paper, we carried out first-principles calculations based on density functionaltheory and non-equilibrium Green’s function to investigate the electronic transportproperties of a quinone-based molecule sandwiched between two Au electrodes. The molecularswitch can be reversibly switched between the reduced hydroquinone (HQ) and oxidizedquinone (Q) states via redox reactions. The switching behavior of two forms is analyzedthrough their I-V curves, transmission spectra and molecularprojected self-consistent Hamiltonian at zero bias. Then we discuss the transmissionspectra of the HQ and Q forms at different bias, and explain the oscillation of currentaccording to the transmission eigenstates of LUMO energy level for Q form. The resultssuggest that this kind of a quinone-based molecule is usable as one of the good candidatesfor redox-controlled molecular switches. |
