Current rectification by simple molecular quantum dots: an ab-initio study

Details Current rectification by simple molecular quantum dots: an ab-initio study Current rectification by simple molecular quantum dots: an ab-initio study

2003-04-17

arxiv.org/abs/cond-mat/0304379v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

8 pages, 9 figures

Scientific paper

10.1103/PhysRevB.68.235305

We calculate a current rectification by molecules containing a conjugated molecular group sandwiched between two saturated (insulating) molecular groups of different length (molecular quantum dot) using an ab-initio non-equilibrium Green's function method. In particular, we study S-(CH2)m-C10H6-(CH2)n-S dithiol with Naphthalene as a conjugated central group. The rectification current ratio ~35 has been observed at m = 2 and n = 10, due to resonant tunneling through the molecular orbital (MO) closest to the electrode Fermi level (lowest unoccupied MO in the present case). The rectification is limited by interference of other conducting orbitals, but can be improved by e.g. adding an electron withdrawing group to the naphthalene.

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