Theory of Rectification in Tour Wires: The Role of Electrode Coupling

Taylor, Jeremy; Brandbyge, Mads; Stokbro, Kurt

doi:10.1103/physrevlett.89.138301

Cited by 338 publications

(311 citation statements)

References 33 publications

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“…, which in turn defines the broadening of the HOMO energy level 12,34,35 . Note that even in the case where the binding energies are large, the HOMO can still be narrow when placed sufficiently far away from the electrodes, since the t L and t R decay exponentially with the respective Fc-electrode distances L L and L R (which are related to n).…”

Section: Resultsmentioning

confidence: 99%

“…Coupling the molecular frontier orbital to one electrode (or both) is key to generate electronic function with optimal device performance for a range of applications including molecular-based rectification, spin-transport and memory [8][9][10][11][12] . Strong electronic coupling ensures that the molecular frontier orbital efficiently follows the Fermi level of the electrode to which it is coupled under bias, but it results in hybridization of orbitals and in a corresponding broadening of the molecular energy levels and large leakage currents 8 .…”

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confidence: 99%

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Controlling the direction of rectification in a molecular diode

et al. 2015

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A challenge in molecular electronics is to control the strength of the molecule-electrode coupling to optimize device performance. Here we show that non-covalent contacts between the active molecular component (in this case, ferrocenyl of a ferrocenyl-alkanethiol self-assembled monolayer (SAM)) and the electrodes allow for robust coupling with minimal energy broadening of the molecular level, precisely what is required to maximize the rectification ratio of a molecular diode. In contrast, strong chemisorbed contacts through the ferrocenyl result in large energy broadening, leakage currents and poor device performance. By gradually shifting the ferrocenyl from the top to the bottom of the SAM, we map the shape of the electrostatic potential profile across the molecules and we are able to control the direction of rectification by tuning the ferrocenyl-electrode coupling parameters. Our demonstrated control of the molecule-electrode coupling is important for rational design of materials that rely on charge transport across organic-inorganic interfaces.

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Section: Resultsmentioning

confidence: 99%

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confidence: 99%

Controlling the direction of rectification in a molecular diode

et al. 2015

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“…The mechanism enables us to overcome the limitation of the standard coupling-strength picture, 10,18 in which rectification from one resonance could be reduced by the opposite contribution from another resonance.…”

Section: Rectificationmentioning

confidence: 99%

“…16,17 As a prototype molecular junction we consider biphenyl with thiol linker on one side and with dithiocarboxylate anchoring group on the other -4 ′ -thiolato-biphenyl-4-dithiocarboxylate -(TBCT). Rectification for molecules with asymmetric anchoring groups has been studied theoretically, 10,18 however, in all junctions considered so far the role of anchoring groups was limited to providing left-right asymmetry in the coupling strength between the molecule and the electrodes.…”

Section: Introductionmentioning

confidence: 99%

“…10,18 Suppose that, for example, there are two resonances in the transmission spectrum in the vicinity of the electrode Fermi energy with the energies above and below it, so that both resonances contribute to the electron transport at moderate voltages. Within the standard rectification picture the two peaks are shifted in the same direction.…”

Section: Introductionmentioning

confidence: 99%

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Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group

Kosov

2006

J. Phys. Chem. B

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We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and non-equilibrium Green's functions formalism. A microscopic origin of the experimentally observed current amplification by dithiocarboxylate anchoring groups is established. We find that for the 4,4 ′ -biphenyl bis(dithiocarboxylate) junction the interaction of LUMO of the dithiocarboxylate anchoring group with LUMO and HOMO of the biphenyl part results into bonding and antibonding resonances in the transmission spectrum in the vicinity of the electrode Fermi energy. A new microscopic mechanism of rectification is predicted based on the electronic structure of asymmetrical anchoring groups. We show that peaks in the transmission spectra of 4 ′ -thiolatobiphenyl-4-dithiocarboxylate junction respond differently to the applied voltage. Depending upon the origin of a transmission resonance in the orbital interaction picture, its energy can be shifted along with the chemical potential of the electrode to which the molecule is stronger or weaker coupled.

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Molecular‐Scale Electronics

Szaciłowski

2012

Infochemistry

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Molecular electronics is envisioned as a promising candidate for the nanoelectronics of the future. More than a possible answer to the ultimate miniaturization problem in nanoelectronics, molecular electronics is foreseen as a possible and reasonable way to assemble a large numbers of nanoscale objects (molecules, nanoparticles, nanotubes and nanowires) to form new devices and circuit architectures. It is also an interesting approach to significantly reduce the fabrication costs, as well as the energetical costs of computation, compared to usual semiconductor technologies. Moreover, molecular electronics is a field with a large spectrum of investigations: from quantum objects for testing new paradigms, to hybrid molecular-silicon CMOS devices.

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Theory of Rectification in Tour Wires: The Role of Electrode Coupling

Cited by 338 publications

References 33 publications

Controlling the direction of rectification in a molecular diode

Controlling the direction of rectification in a molecular diode

Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group

Molecular‐Scale Electronics

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