Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires

We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either benzene-thiols or pyridines. While both molecules are structurally similar, the electrical conductance of benzene-thiol-capped chains attached to gold electrodes is found to be much higher than that of pyridine-capped chains. We predict that the conductance is almost independent of molecular length, which suggests that these molecules could be ideal molecular wires for sub-10 nm circuitry. Both systems exhibit negative differential resistance (NDR) but its origin and characteristics depend on the type of molecule. We find a novel type of NDR mechanism produced by the movement of the lowest unoccupied molecular orbital (LUMO) resonance with bias. We also show that by gating the pyridine-capped molecules it is possible to make the NDR disappear and dramatically modify the I–V characteristics and the length dependence.

• Publication year

  2008

• Venue

  Nanotechnology

• Publication date

  2008-08-11

• Fields of study

  Materials Science, Physics, Medicine

• Identifiers
  DOI 10.1088/0957-4484/19/45/455203arXiv 0808.1494PMID 21832765
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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