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Register a new userNon-equilibrium transport through molecular junctions in the quantum regime
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We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green functions in the Kadanoff-Baym formalism up to second order in the interaction coefficients. The variational determination of the transformation parameter through minimization of the thermodynamic potential allows us to calculate the electron/polaron spectral function and conductance for adiabatic to anti-adiabatic phonon frequencies and weak to strong electron-phonon couplings. We investigate the qualitative impact of the quasi-particle renormalization on the inelastic electron tunneling spectroscopy signatures and discuss the possibility of a polaron induced negative differential conductance. In the high-voltage regime we find that the polaron level follows the lead chemical potential to enhance resonant transport.
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We study the electronic current through a quantum dot coupled to two superconducting leads which is driven by either a voltage $V$ or temperature $Delta T$ bias. Finite biases beyond the linear response regime are considered. The local two-particle interaction $U$ on the dot is treated using an approximation scheme within the functional renormalization group approach set up in Keldysh-Nambu-space with $U$ being the small parameter. For $V>0$ we compare our renormalization group enhanced results for the dc-component of the current to earlier weak coupling approaches such as the Hartree-Fock approximation and second order perturbation theory in $U$. We show that in parameter regimes in which finite bias driven multiple Andreev reflections prevail small $|U|$ approaches become unreliable for interactions of appreciable strength. In the complementary regime the convergence of the current with respect to numerical parameters becomes an issue - but can eventually be achieved - and interaction effects turn out to be smaller then expected based on earlier results. For $Delta T>0$ we find a surprising increase of the current as a function of the superconducting phase difference in the regime which at $T=0$ becomes the $pi$ (doublet) phase.
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are assigned to each molecule while the intermolecular coupling does not fluctuate. Consequently, electronic states are expected to be spatially localized. We consider the regime of strong localization, namely, the localization length is smaller than the length of the molecular wire. Electron-vibron interaction, taking place in each single molecule, is also taken into account. We investigate the interplay between disorder and electron-vibron interaction in response to either an applied electric bias or a temperature gradient. To this end, we calculate the electric and heat currents when the nanowire is connected to leads, using the Keldysh non-equilibrium Greens function formalism. At intermediate temperature, scattering by disorder dominates both charge and heat transport. We find that the electron-vibron interaction enhances the effect of the disorder on the transport properties due to the exponential suppression of tunneling.
To describe the interaction of molecular vibrations with electrons at a quantum dot contacted to metallic leads, we extend an analytical approach that we previously developed for the many-polaron problem. Our scheme is based on an incomplete variational Lang-Firsov transformation, combined with a perturbative calculation of the electron-phonon self-energy in the framework of generalised Matsubara functions. This allows us to describe the system at weak to strong coupling and intermediate to large phonon frequencies. We present results for the quantum dot spectral function and for the kinetic coefficient that characterises the electron transport through the dot. With these results we critically examine the strengths and limitations of our approach, and discuss the properties of the molecular quantum dot in the context of polaron physics. We place particular emphasis on the importance of corrections to the concept of an antiadiabatic dot polaron suggested by the complete Lang-Firsov transformation.
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the electron spectral function of the molecule in the regime of intermediate electron-phonon coupling. With increasing tunneling coupling to the leads, correlations between polaron clouds become more important at relatively high temperature leading to a strong sharpening of the peak structure in the spectral function. The detection of such features in the current-voltage characteristics is briefly discussed.
We employ the functional renormalization group to study the effects of phonon-assisted tunneling on the nonequilibrium steady-state transport through a single level molecular quantum dot coupled to electronic leads. Within the framework of the spinless Anderson-Holstein model, we focus on small to intermediate electron-phonon couplings, and we explore the evolution from the adiabatic to the antiadiabatic limit and also from the low-temperature non-perturbative regime to the high temperature perturbative one. We identify the phononic signatures in the bias-voltage dependence of the electrical current and the differential conductance. Considering a temperature gradient between the electronic leads, we further investigate the interplay between the transport of charge and heat. Within the linear response regime, we compare the temperature dependence of various thermoelectric coefficients to our earlier results obtained within the numerical renormalization group [Phys.~Rev.~B {bf 96}, 195156 (2017)]. Beyond the linear response regime, in the context of thermoelectric generators, we discuss the influence of molecular vibrations on the output power and the efficiency. We find that the molecular energy dissipation, which is inevitable in the presence of phonons, is significantly suppressed in the antiadiabatic limit resulting in the enhancement of the thermoelectric efficiency.
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