Microscopic study of electrical transport through individual molecules with metallic contacts: I. "Band" lineup, voltage drop and high-field transport

Details 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: I. "Band" lineup, voltage drop and high-field transport

2003-03-10

arxiv.org/abs/cond-mat/0303179v1

Phys.Rev.B 68,115406(2003)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Submitted to Phys.Rev.B

Scientific paper

10.1103/PhysRevB.68.115406

We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and analyze the device characteristics in terms of the charge and potential response of these atomic-groups to the perturbation induced by the metal-molecule coupling and the applied electrical field, which are modeled using a first-principles based self-consistent matrix Green's function (SCMGF) method. As the first example, we examine the devices formed by attaching two benzene-based molecular radicals--phenyl dithiol (PDT) and biphenyl dithiol (BPD)--symmetrically onto two semi-infinite gold electrodes through the end sulfur atoms.

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