Paper detail

Current rectification in molecular junctions produced by local potential fields

The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current--voltage ($I-V$) dependence is traced back to the appearance of a probe induced quasi--local state in the pseudogap of the ODT molecule. The induced state affects electron transport, provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasi--local state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one--particle model Hamiltonian.