Impact of Fano and Breit-Wigner resonances in the thermoelectric properties of nanoscale junctions

We show that the thermoelectric properties of nanoscale junctions featuring states near the Fermi level strongly depend on the type of resonance generated by such states, which can be either Fano or Breit-Wigner-like. We give general expressions for the thermoelectric coefficients generated by the two types of resonances and calculate the thermoelectric properties of these systems, which encompass most nanoelectronics junctions. We include simulations of real junctions where metalloporphyrin molecules bridge gold electrodes and prove that for some metallic elements the thermoelectric properties show a large variability. We find that the thermopower and figure of merit are largely enhanced when the resonance gets close to the Fermi level and reach values much higher than typical values found in other nanoscale junctions. The specific value and temperature dependence are determined by a series of factors such as the strength of the coupling between the state and other molecular states, the symmetry of the state, the strength of the coupling between the molecule and the leads and the spin filtering behavior of the junction.Comment: 9 pages, 11 figure

Universality in the transport response of molecular wires physisorbed onto graphene electrodes

We analyze the low-voltage transport response of large molecular wires bridging graphene electrodes, where the molecules are physisorbed onto the graphene sheets by planar anchor groups. In our study, the sheets are pulled away to vary the gap length and the relative atomic positions. The molecular wires are also translated in directions parallel and perpendicular to the sheets. We show that the energy position of the Breit-Wigner molecular resonances is universal for a given molecule, in the sense that it is independent of the details of the graphene edges, gaps lengths or of the molecule positions. We discuss the need to converge carefully the k-sampling to provide reasonable values of the conductance.Comment: 6 pages, 6 figure

Symmetry-induced interference effects in metalloporphyrin wires

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and transport properties of a series of metalloporphyrin molecules sandwiched by gold electrodes using a combination of density functional theory and scattering theory. The impact of strong correlations at the central metallic atom is gauged by comparing our results obtained using conventional DFT and DFT+U approaches. The zero bias transport properties may or may not show spin-filtering behavior, depending on the nature of the d state closest to the Fermi energy. The type of d state depends on the metallic atom and gives rise to interference effects that produce different Fano features. The inclusion of the U term opens a gap between the d states and changes qualitatively the conductance and spin-filtering behavior in some of the molecules. We explain the origin of the quantum interference effects found as due to the symmetry-dependent coupling between the d states and other molecular orbitals and propose the use of these systems as nanoscale chemical sensors. We also demonstrate that an adequate treatment of strong correlations is really necessary to correctly describe the transport properties of metalloporphyrins and similar molecular magnets

Current rectification in molecular junctions produced by local potential fields

The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current--voltage ($I-V$) dependence is traced back to the appearance of a probe induced quasi--local state in the pseudogap of the ODT molecule. The induced state affects electron transport, provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasi--local state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one--particle model Hamiltonian.Comment: 7 pages, 6 figure

Tuning the electrical conductivity of nanotube-encapsulated metallocene wires

We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combination of non-equilibrium Green function techniques and density functional theory, indicate that these wires can be engineered to exhibit desirable magnetotransport effects for use in spintronics devices. The proposed structures should also be resilient to room-temperature fluctuations, and are expected to have a high yield.Comment: 4 pages, 6 figures. Accepted in Physical Review Letter

Impact of gaps in the asteroseismic characterization of pulsating stars. I. On the efficiency of pre-whitening

It is known that the observed distribution of frequencies in CoRoT and Kepler {\delta} Scuti stars has no parallelism with any theoretical model. Pre-whitening is a widespread technique in the analysis of time series with gaps from pulsating stars located in the classical instability strip such as {\delta} Scuti stars. However, some studies have pointed out that this technique might introduce biases in the results of the frequency analysis. This work aims at studying the biases that can result from pre-whitening in asteroseismology. The results will depend on the intrinsic range and distribution of frequencies of the stars. The periodic nature of the gaps in CoRoT observations, just in the range of the pulsational frequency content of the {\delta} Scuti stars, is shown to be crucial to determine their oscillation frequencies, the first step to perform asteroseismolgy of these objects. Hence, here we focus on the impact of pre-whitening on the asteroseismic characterization of {\delta} Scuti stars. We select a sample of 15 {\delta} Scuti stars observed by the CoRoT satellite, for which ultra-high quality photometric data have been obtained by its seismic channel. In order to study the impact on the asteroseismic characterization of {\delta} Scuti stars we perform the pre-whitening procedure on three datasets: gapped data, linearly interpolated data, and ARMA interpolated data. The different results obtained show that at least in some cases pre-whitening is not an efficient procedure for the deconvolution of the spectral window. therefore, in order to reduce the effect of the spectral window to the minimum it is necessary to interpolate with an algorithm that is aimed to preserve the original frequency content, and not only to perform a pre-whitening of the data.Comment: 27 pages, 47 figures Tables and typos fixe

Measuring mean densities of delta Scuti stars with asteroseismology. Theoretical properties of large separations using TOUCAN

We aim at studying the theoretical properties of the regular spacings found in the oscillation spectra of delta Scuti stars. We performed a multi-variable analysis covering a wide range of stellar structure and seismic properties and model parameters representative of intermediate-mass, main sequence stars. The work-flow is entirely done using a new Virtual Observatory tool: TOUCAN (the VO gateway for asteroseismic models), which is presented in this paper. A linear relation between the large separation and the mean density is predicted to be found in the low frequency frequency domain (i.e. radial orders spanning from 1 to 8, approximately) of the main-sequence, delta Scuti stars' oscillation spectrum. We found that such a linear behavior stands whatever the mass, metallicity, mixing length, and overshooting parameters considered in this work. The intrinsic error of the method is discussed. This includes the uncertainty in the large separation determination and the role of rotation. The validity of the relation found is only guaranteed for stars rotating up to 40 percent of their break-up velocity. Finally, we applied the diagnostic method presented in this work to five stars for which regular patterns have been found. Our estimates for the mean density and the frequency of the fundamental radial mode match with those given in the literature within a 20 percent of deviation. Asteroseismology has thus revealed an independent direct measure of the average density of delta Scuti stars, analogous to that of the Sun. This places tight constraints on the mode identification and hence on the stellar internal structure and dynamics, and allows a determination the radius of planets orbiting around delta Scuti stars with unprecedented precision. This opens the way for studying the evolution of regular patterns in pulsating stars, and its relation with stellar structure and evolution.Comment: 11 pages, 6 figures, A&A in pres