End group effect on electrical transport through individual molecules: A microscopic study

Abstract

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles based self-consistent matrix Green's function method, we find that depending on the end group, transport through the molecule can be mediated by either near-resonant-tunneling or off-resonant-tunneling and the conductance of the molecule varies over more than two orders of magnitude. Despite the symmetric device structure of all the molecules studied, the applied bias voltage can be dropped either equally between the two metal-molecule contacts or mostly across the source (electron-injecting) contact depending on the potential landscape across the molecular junction at equilibrium.

To appear in Phys. Rev. B. (Higher-quality figures available upon request to [email protected])

References in corpus (3)

• Probability of anomalously large Bit-Error-Rate in long haul optical transmission
• Microscopic study of electrical transport through individual molecules with metallic contacts: I. "Band" lineup, voltage drop and high-field transport
• Microscopic study of electrical transport through individual molecules with metallic contacts: II. Effect of the interface structure

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