arXiv subjects

Gianaurelio Cuniberti

Publications and source records attributed to Gianaurelio Cuniberti.

At least 91 records · Page 5Linked to original sources

arXiv2008

Charge Transport in Disordered Graphene-Based Low Dimensional Materials

Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based nanoelectronics. Although these systems share a similar underlying electronic structure, whose exact details depend on confinement effects, crucial differences emerge when disorder comes into play. In this short review, we consider the transport properties of these materials, with particular emphasis to the case of graphene nanoribbons. After summarizing the electronic and transport properties of defect-free systems, we focus on the effects of a model disorder potential (Anderson-type), and illustrate how transport properties are sensitive to the underlying symmetry. We provide analytical expressions for the elastic mean free path of carbon nanotubes and graphene nanoribbons, and discuss the onset of weak and strong localization regimes, which are genuinely dependent on the transport dimensionality. We also consider the effects of edge disorder and roughness for graphene nanoribbons in relation to their armchair or zigzag orientation.

cond-mat.mes-hall↗

arXiv2008

Quantum transport through STM-lifted single PTCDA molecules

Using a scanning tunneling microscope we have measured the quantum conductance through a PTCDA molecule for different configurations of the tip-molecule-surface junction. A peculiar conductance resonance arises at the Fermi level for certain tip to surface distances. We have relaxed the molecular junction coordinates and calculated transport by means of the Landauer/Keldysh approach. The zero bias transmission calculated for fixed tip positions in lateral dimensions but different tip substrate distances show a clear shift and sharpening of the molecular chemisorption level on increasing the STM-surface distance, in agreement with experiment.

cond-mat.mes-hall↗

arXiv2008

Anomalous conductance response of DNA wires under stretching

The complex mechanisms governing charge migration in DNA oligomers reflect the rich structural and electronic properties of the molecule of life. Controlling the mechanical stability of DNA nanowires in charge transport experiments is a requisite for identifying intrinsic issues responsible for long range charge transfers. By merging density-functional-theory-based calculations and model-Hamiltonian approaches, we have studied DNA quantum transport during the stretching-twisting process of poly(GC) DNA oligomers. During the stretching process, local maxima in the charge transfer integral t between two nearest-neighbor GC pairs arise from the competition between stretching and twisting. This is reflected in local maxima for the conductance, which depend very sensitively on the coupling to the electrodes. In the case of DNA-electrode couplings smaller than t, the conductance versus stretching distance saturates to plateau in agreement with recent experimental observations.

cond-mat.mes-hall↗

arXiv2008

Charge-memory effect in a polaron model: equation-of-motion method for Green functions

We analyze a single-level quantum system placed between metallic leads and strongly coupled to a localized vibrational mode, which models a singlemolecule junction or an STM setup. We consider a polaron model describing the interaction between electronic and vibronic degrees of freedom and develop and examine different truncation schemes in the equation-of-motion method within the framework of non-equilibrium Green functions. We show that upon applying gate or bias voltage, it is possible to observe charge-bistability and hysteretic behavior which can be the basis of a charge-memory element. We further perform a systematic analysis of the bistability behaviour of the system for different internal parameters such as the electron-vibron and the lead-molecule coupling strength.

cond-mat.mes-hall↗

arXiv2008

Diffusion and localization in carbon nanotubes and graphene nanoribbons

We study transport length scales in carbon nanotubes and graphene ribbons under the influence of Anderson disorder. We present generalized analytical expressions for the density of states, the elastic mean free path and the localization length in arbitrarily structured quantum wires. These allow us to analyze the electrical response over the full energy range, including the regions around van Hove singularies, traditionally difficult to access by alternative approaches. Comparing with the results of numerical simulations, we demonstrate that both the diffusive and the localized regime are well represented by the analytical approximations over a wide range of the energy spectrum. The approach works well for both metallic and semiconducting nanotubes and nanoribbons but breaks down near the edge states of zigzag ribbons.

cond-mat.mes-hall↗

arXiv2008

Modeling extended contacts to nanotube and graphene devices

Carrier injection into carbon nanotubes and graphene nanoribbons, contacted by a metal coating over an arbitrary length, is studied by various means: Minimal models allow for exact analytic solutions which can be transferred to the original system with high precision. Microscopic ab initio calculations of the electronic structure at the carbon-metal interface allow us to extract -- for Ti and Pd as contacting materials -- realistic parameters, which are then used in large scale tight-binding models for transport calculations. The results are shown to be robust against nonepitaxially grown electrodes and general disorder at the interface, as well as various refinements of the model.

cond-mat.mes-hall↗

arXiv2008

Charge-memory polaron effect in molecular junctions

The charge-memory effect, bistability and switching between charged and neutral states of a molecular junction, as observed in recent STM experiments, is considered within a minimal polaron model. We show that in the case of strong electron-vibron interaction the rate of spontaneous quantum switching between charged and neutral states is exponentially suppressed at zero bias voltage but can be tuned through a wide range of finite switching timescales upon changing the bias. We further find that, while junctions with symmetric voltage drop give rise to random switching at finite bias, asymmetric junctions exhibit hysteretic behavior enabling controlled switching. Lifetimes and charge-voltage curves are calculated by the master equation method for weak coupling to the leads and at stronger coupling by the equation-of-motion method for nonequilibrium Green functions.

cond-mat.mes-hall↗

arXiv2007

Molecular junctions in the Coulomb blockade regime: rectification and nesting

Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging effects do play an important role (Coulomb blockade regime). As a minimal model we consider a molecular junction with two spatially separated donor and acceptor sites. Depending on their mutual coupling to the electrodes, the resulting transport observables show well defined features such as rectification effects in the I-V characteristics and nesting of the stability diagrams. To be able to accomplish these results, we have developed a theory which allows to explore the charging regime via the nonequilibrium Green function formalism parallel to the widely used master equation technique. Our results, beyond their experimental relevance, offer a transparent framework for the systematic and modular inclusion of a richer physical phenomenology.

cond-mat.mes-hall↗

arXiv2007

Hofstadter butterflies of bilayer graphene

We calculate the electronic spectrum of bilayer graphene in perpendicular magnetic fields nonperturbatively. To accommodate arbitrary displacements between the two layers, we apply a periodic gauge based on singular flux vortices of phase $2π$. The resulting Hofstadter-like butterfly plots show a reduced symmetry, depending on the relative position of the two layers against each other. The split of the zero-energy relativistic Landau level differs by one order of magnitude between Bernal and non-Bernal stacking.

cond-mat.mes-hall↗

arXiv2007

Tuning the conductance of a molecular switch

The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the basis of a light-driven molecular switch. It is therefore crucial to clarify the electrical transport characteristics of this molecule. Here, we investigate theoretically charge transport in a system in which a single azobenzene molecule is attached to two carbon nanotubes. In clear contrast to gold electrodes, the nanotubes can act as true nanoscale electrodes and we show that the low-energy conduction properties of the junction may be dramatically modified by changing the topology of the contacts between the nanotubes and the molecules, and/or the chirality of the nanotubes (that is, zigzag or armchair). We propose experiments to demonstrate controlled electrical switching with nanotube electrodes.

cond-mat.mes-hall↗

arXiv2007

Nonequilibrium resonant spectroscopy of molecular vibrons

Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We have developed a theory which allows to explore this regime via the nonequilibrium Green function formalism. We show that the nonequilibrium resonant spectroscopy is able to determine the energies of molecular orbitals and the spectrum of molecular vibrations. Our results are relevant to scanning tunneling spectroscopy experiments, and demonstrate the importance of the systematic and self-consistent investigation of the effects of the vibronic dynamics onto the transport through single molecules.

cond-mat.mes-hall↗

arXiv2006

Rectification effects in coherent transport through single molecules

A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of strong coupling to the electrodes a current rectification for different bias voltage polarities occurs. Contacts with recent experiments of molecular rectification are also given.

cond-mat.dis-nn↗

arXiv2006

Hofstadter butterflies of carbon nanotubes: Pseudofractality of the magnetoelectronic spectrum

The electronic spectrum of a two-dimensional square lattice in a perpendicular magnetic field has become known as the Hofstadter butterfly [Hofstadter, Phys. Rev. B 14, 2239 (1976).]. We have calculated quasi-one-dimensional analogs of the Hofstadter butterfly for carbon nanotubes (CNTs). For the case of single-wall CNTs, it is straightforward to implement magnetic fields parallel to the tube axis by means of zone folding in the graphene reciprocal lattice. We have also studied perpendicular magnetic fields which, in contrast to the parallel case, lead to a much richer, pseudofractal spectrum. Moreover, we have investigated magnetic fields piercing double-wall CNTs and found strong signatures of interwall interaction in the resulting Hofstadter butterfly spectrum, which can be understood with the help of a minimal model. Ubiquitous to all perpendicular magnetic field spectra is the presence of cusp catastrophes at specific values of energy and magnetic field. Resolving the density of states along the tube circumference allows recognition of the snake states already predicted for nonuniform magnetic fields in the two-dimensional electron gas. An analytic model of the magnetic spectrum of electrons on a cylindrical surface is used to explain some of the results.

cond-mat.mes-hall↗

arXiv2006

Ballistic magnetoresistance in small-size carbon nanotubes devices

We theoretically study the magnetoresistance of single wall carbon nanotubes (SWCNTs) in the ballistic transport regime, using a standard tight-binding approach. The main attention is directed to spin-polarized electrical transport in the presence of either axial or perpendicular magnetic field. The method takes into account both Zeeman splitting as well as size and chirality effects. These factors (along with a broadening of energy levels due to a strong nanotube/electrode coupling) lead, in ultra small SWCNTs, to serious modifications in profile of the Aharonov-Bohm oscillations. Other noteworthy findings are that in the parallel configuration (axial magnetic field) the ballistic magnetoconductance is negative (positive) for armchair (semiconducting zigzag) nanotubes, whereas in the perpendicular configuration the magnetoresistance is nearly zero both for armchair and zigzag SWCNTs.

cond-mat.mes-hall↗

arXiv2006

Scaling of the conductance in gold nanotubes

A new form of gold nanobridges has been recently observed in ultrahigh-vacuum experiments, where the gold atoms rearrange to build helical nanotubes, akin in some respects to carbon nanotubes. The good reproducibility of these wires and their unexpected stability will allow for conductance measurements and make them promising candidates for future applications . We present here a study of the transport properties of these nanotubes in order to understand the role of chirality and of the different orbitals in quantum transport observables. The conductance per atomic row shows a light decreasing trend as the diameter grows, which is also shown through an analytical formula based on a one-orbital model.

cond-mat.mes-hall↗

arXiv2005

Filament depolymerization by motor molecules

Motor proteins that specifically interact with the ends of cytoskeletal filaments can induce filament depolymerization. A phenomenological description of this process is presented. We show that under certain conditions motors dynamically accumulate at the filament ends. We compare simulations of two microscopic models to the phenomenological description. The depolymerization rate can exhibit maxima and dynamic instabilities as a function of the bulk motor density for processive depolymerization. We discuss our results in relation to experimental studies of Kin-13 family motor proteins.

q-bio.SC↗

arXiv2004

Defective transport properties of three-terminal carbon nanotube junctions

We investigate the transport properties of three terminal carbon based nanojunctions within the scattering matrix approach. The stability of such junctions is subordinated to the presence of nonhexagonal arrangements in the molecular network. Such "defective" arrangements do influence the resulting quantum transport observables, as a consequence of the possibility of acting as pinning centers of the correspondent wavefunction. By investigating a fairly wide class of junctions we have found regular mutual dependencies between such localized states at the carbon network and a strikingly behavior of the conductance. In particular, we have shown that Fano resonances emerge as a natural result of the interference between defective states and the extended continuum background. As a consequence, the currents through the junctions hitting these resonant states might experience variations on a relevant scale with current modulations of up to 75%.

cond-mat.mes-hall↗

arXiv2004

Model evaluation for glycolytic oscillations in yeast biotransformations of xenobiotics

Anaerobic glycolysis in yeast perturbed by the reduction of xenobiotic ketones is studied numerically in two models which possess the same topology but different levels of complexity. By comparing both models' predictions for concentrations and fluxes as well as steady or oscillatory temporal behavior we answer the question what phenomena require what kind of minimum model abstraction. While mean concentrations and fluxes are predicted in agreement by both models we observe different domains of oscillatory behavior in parameter space. Generic properties of the glycolytic response to ketones are discussed.

q-bio.MN↗