Spectral features of inelastic electron transport via a localized state

Mii, Takashi; Tikhodeev, S. G.; Ueba, H.

doi:10.1103/physrevb.68.205406

Cited by 109 publications

(130 citation statements)

References 17 publications

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“…4 Theoretical descriptions of inelastic transport through small devices connected to metallic contacts include the many-body theory in the Coulomb blockade regime, 5 singleparticle first-order perturbation approaches, 6,7 i.e., Fermi's golden rule ͑FGR͒, as well as calculations to infinite order based on the self-consistent Born approximation ͑SCBA͒ combined with nonequilibrium Green's functions ͑NEGF͒. [8][9][10] Our paper is based on the SCBA, which in contrast to FGR takes the many-particle nature of the problem into account. However, the SCBA method is computationally very demanding especially when used in combination with first-principles electronic structure methods.…”

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confidence: 99%

Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

2005

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Computationally inexpensive approximations describing electron-phonon scattering in molecularscale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on an atomic gold wire. Quantitative agreement between the full non-equilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including non-equilibrium heating and provide a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule.

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Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

2005

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“…Refs. [23,35,47]), and we do not discuss the issue here. Further more, the dependence of the dephasing parameter ǫ of energy usually does not bring significant changes in the shapes of I − V curves themselves, compared to those calculated assuming ǫ to be a constant.…”

Section: Dephasing Effectsmentioning

confidence: 99%

Low-temperature electronic transport through macromolecules and characteristics of intramolecular electron transfer

Zimbovskaya

2005

The Journal of Chemical Physics

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Long distance electron transfer (ET) plays an important part in many biological processes. Also, fundamental understanding of ET processes could give grounds for designing miniaturized electronic devices. So far experimental data on the ET mostly concern ET rates which characterizes ET processes in whole. Here, we develop a different approach which could provide more information about intrinsic characteristics of the long-range intramolecular ET. A starting point of the studies is an obvious resemblance between ET processes and electric transport through molecular wires placed between metallic contacts. Accordingly, the theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer through molecular bridges. Assuming a coherent electron tunneling to be a predominant mechanism of ET at low temperatures, it is shown that low-temperature current-voltage characteristics could exhibit a special structure, and the latter contains information concerning intrinsic features of the intramolecular ET. Using the Buttiker dephasing model within the scattering matrix formalism we analyze the effect of dephasing on the electron transmission function and current-voltage curves.

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“…These propensity rules yield clues to the geometric and electronic structure of the junctions. It is therefore of fundamental interest to compare the experimental results with first-principles calculations.Existing calculations of inelastic effects in electron transport have been developed either for particular cases [12,13,14] or for simplified (one-level) models [15,16]. First-principles methods capable of treating both weak and strong coupling to the electrodes has also been developed [17,18,19].…”

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“…To illustrate our method of analysis and to develop an understanding of the propensity rules we consider four cases: (i) atomic gold-wires, and (ii) molecular junctions, as well as scanning tunneling microscope (STM) setups in the (iii) resonant, and (iv) non-resonant limits. The propensity rules can in these cases be understood from e-ph induced transitions between scattering states of a few eigenchannels.Inelastic scattering of electrons in a device under bias can be modeled using nonequilibrium Green's functions (NEGF) [15,16,19]. In particular, the lowest order expansion (LOE) of the NEGF equations provides a tractable description of phonon scattering in firstprinciples calculations [17].…”

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Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions

et al. 2008

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We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states -namely those belonging to the most transmitting eigenchannels -need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.Electronic transport through atomic-size junctions is of immense scientific and technological interest. The importance of inelastic effects in electronic currents have been revealed in several ground-breaking experiments leading to the detection and identification of single molecules [1], chemical reactions [2,3], the detection of vibrations in atomic wires [4], the detection of inelastic effects by fluorescence [5], the modification of electron transport in nanotubes [6], the molecular motion induced by electronic currents [7], and the hydrogen detection in atomic wires [8], just to cite a few examples. Of particular importance due to its spreading use is the case of vibrational spectroscopy where the conductance changes due to phonon emission is measured [9,10,11]. This is often referred to as point contact spectroscopy or inelastic electron tunneling spectroscopy (IETS) [1], However, experiments alone are not able to give direct insight into the fundamental question on how the detailed atomic structure correlate with the electrical transport properties. There is experimental evidence of approximate selection rules (propensity rules [12]) such that only a small number out of the many possible vibrational modes give an inelastic signal. These propensity rules yield clues to the geometric and electronic structure of the junctions. It is therefore of fundamental interest to compare the experimental results with first-principles calculations.Existing calculations of inelastic effects in electron transport have been developed either for particular cases [12,13,14] or for simplified (one-level) models [15,16]. First-principles methods capable of treating both weak and strong coupling to the electrodes has also been developed [17,18,19]. However, the results of such detailed calculations involve many electronic states and vibrational modes. An advanced analysis is therefore needed in order to provide insight into the propensity rules.In this paper we propose a method for analysis of the inelastic transport based on just a few selected electronic scattering states, namely those belonging to the most transmitting eigenchannels at the Fermi energy (ε f ) [20]. These scattering states typically have the largest amplitude inside the junction and thus account for the majority of the electron-phonon (e-ph) scattering. To illustrate our method of analysis and to develop an understanding of the propensity rules we consid...

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Spectral features of inelastic electron transport via a localized state

Cited by 109 publications

References 17 publications

Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

Low-temperature electronic transport through macromolecules and characteristics of intramolecular electron transfer

Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions

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