Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements

Solomon, Gemma C.; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Carlo, Aldo Di; Reimers, Jeffrey R.; Hush, Noel S.

doi:10.1021/nl0614516

Cited by 42 publications

(57 citation statements)

References 34 publications

(33 reference statements)

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“…Consistent with the discussion in Refs. [3,5], we find that the total number of nonzero transmission eigenvalues is M min = min{M 1 , M 2 }. However, whenever M min ≥ 2 there are always two dominant transmission channels, and the total transmission probability does not increase appreciably beyond M min = 2.…”

Section: Pt-benzene-pt Junctionsmentioning

confidence: 98%

“…For a two-terminal SMJ, τ n are eigenvalues of the elastic transmission matrix [4][5][6][7] T (E) = Γ 1 (E)G(E)Γ 2 (E)G † (E), (1) where G is the retarded Green's function [8] of the SMJ and Γ α is the tunneling-width matrix describing the coupling of the molecule to lead α. The number of transmission channels is equal to the rank of the matrix (1), which is in turn limited by the ranks of the matrices Γ α and G. The additional two-fold spin degeneracy of each resonance is considered implicit.…”

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confidence: 99%

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The Number of Transmission Channels Through a Single-Molecule Junction

2011

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We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting π-electrons is used to include screening and van der Waals interactions with the metal electrodes. We find that the number of dominant transmission channels in a molecular junction is equal to the degeneracy of the molecular orbital closest to the metal Fermi level.

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Section: Pt-benzene-pt Junctionsmentioning

confidence: 98%

mentioning

confidence: 99%

The Number of Transmission Channels Through a Single-Molecule Junction

2011

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“…However, the calculated conductances usually overestimate the experimentally measured ones by about one order of magnitude [17,19]. By far the best studied molecule is benzene-dithiol coupled to gold contacts via the sulfur atoms [17,32,34,40,42,43,44,45,46,47,48,49,50,59]. Fig.9 shows results from a calculation [19] using the geometry in Fig.…”

Section: The Standard Approachmentioning

confidence: 99%

Density functional calculations of nanoscale conductance

Koentopp

Chang

Burke

et al. 2008

J. Phys.: Condens. Matter

141

156

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Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradientcorrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, XC corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a Master equation. Contents

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“…In a subsequent work, Kiguchi et al () measured the shot‐noise in Pt–benzene–Pt junctions. Although the theoretical connection between the number of channels and the shot‐noise is well established in the elastic limit (), the connection between molecular structure, shot‐noise, and the number of channels is a bit more subtle .…”

Section: Where We Have Beenmentioning

confidence: 99%

Forty years of molecular electronics: Non‐equilibrium heat and charge transport at the nanoscale

Bergfield

Ratner

2013

Physica Status Solidi (b)

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The “Quo Vadis?” meeting in Bremen (March 2013) was a spectacular opportunity for people involved in molecular electronics to catch up on the latest, to think back, and to project into the future. This manuscript is divided into two halves. In the first half, we address some of the history and where the field has advanced in the areas of measuring, modeling, making, and understanding materials. We review some big ideas that have animated the field of molecular electronics since its beginning, and are at the height of interest and accomplishment at the moment. Then, we discuss six major areas where the field is evolving, and in which we expect to see very exciting work in the years and decades ahead. As a representative of one of the neer themes, the second half of the paper is devoted to molecular thermoelectrics. It contains some formalism, some results, some experimental comparison, and some intriguing conceptual questions, both for pure science and for device applications. An artist's rendition of a self‐assembled monolayer of polyphenylether molecules on Au contacted by a Au STM.

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Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements

Cited by 42 publications

References 34 publications

The Number of Transmission Channels Through a Single-Molecule Junction

The Number of Transmission Channels Through a Single-Molecule Junction

Density functional calculations of nanoscale conductance

Forty years of molecular electronics: Non‐equilibrium heat and charge transport at the nanoscale

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