First-principles calculation on the conductance of ruthenium-quasi cumulene-ruthenium molecular junctions

The conductance of a family of ruthenium-quasi cumulene-ruthenium molecular junctions including different numbers of carbon atoms, both in even numbers and odd numbers, are investigated using a fully self-consistent ab initio approach which combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations demonstrate that although the overall transport properties of the Ru-quasi cumulene-Ru junctions with an even number of carbon atoms are different from those of the junctions with an odd number of carbon atoms, the difference between the corresponding current-voltage (I–V) characteristics of these molecular junctions declines to lesser than 16% when the voltage goes up. In each group, the molecular junctions give a large transmission around the Fermi level since the Ru-C π bonds can extend the π conjugation of the carbon chains into the Ru electrodes, and their I–V characteristics are almost linear and independent of the chain length, illustrating potential applications as conducting molecular wires in future molecular electronic devices and circuits.      

Surface-field induced interband tunneling in InAs

Metal/insulator/semiconductor junctions are prepared on degeneratep-type InAs substrates with hole concentrations ranging from 2.3×10¹⁷ cm^–3 to 2.7×10¹⁸ cm^–3. The low work function of the top metal Yb, Al, or Au and charged interface states influence a two-dimensional (2D) electron inversion layer at the InAs surface. The insulator barrier that is formed by thermal oxidation is designed sufficiently thin, so that the bias voltage applied at the metal electrode mainly drops across the depletion layer separating the electron channel from the bulk. The current-voltage (I–V) characteristics exhibit strong negative differential conductance due to interband, tunneling from the 2D subband into the 3D valence band with peak-to-valley current ratios up to 3.1, 18, and 32 at 300 K, 77 K, and 4.2 K, respectively. In agreement with a theoretical model based on coherentelastic tunneling, the form of the I–V curves resembles those of double-barrier resonant tunnel devices rather than those of 3D Esaki diodes. The series resistance is obtained from the saturation of the differential conductance dI/dV at high forward bias and from the shift of structures in d² I/dV ² arising from phonon assisted tunneling.Dedicated to G. Lautz on the occasion of his 65th birthday     

Theory for electron hopping through nanometer-scale contacts: From tunneling regime to ballistic regime

Using the recursion-transfer-matrix (RTM) method combined with nonequilibrium Green's function (NEGF) method, we study the electronic states and current–voltage (I–V) characteristics of junction systems with atomic-scale nanocontacts as a function of the distance between electrodes. We observe a strong nonlinear behavior in the I–V characteristics and correspondingly a gap structure appears in conductance. We find that such a nonlinear behavior emerges when the transport properties change from tunneling to ballistic regimes.     

Influence of different band masses on ballistic charge transport in ferromagnet–superconductor–ferromagnet trilayers

We study transport properties of clean FISIF double-barrier junctions consisting of metallic or semiconducting ferromagnets (F), a superconductor (S), and insulating interfaces (I). We solve the scattering problem based on the Bogoliubov–de Gennes equation and calculate differential conductance for arbitrary interface transparency, different effective band masses and Fermi wave vectors in the conductors. We analyze size and coherence effects that characterize ballistic transport: subgap transmission and geometrical oscillations of the conductance. We find that different band masses, as well as different Fermi wave vectors, affect the transport properties in a way similar to interfaces of a finite transparency. In all these cases, charge transport is reduced to resonant tunneling through the quasi-bound states in the superconducting film.     

Multiple Andreev reflections in diffusive SNS structures

We report new measurements on subgap energy structures originating from multiple Andreev reflections in mesoscopic SNS junctions. The junctions were fabricated in a planar geometry with high-transparency superconducting contacts of Al deposited on highly diffusive and surface δ -dopedn ^{+ +} -GaAs. For samples with a normal GaAs region of active length 0.3μ m, the Josephson effect with a maximal supercurrent I_c = 3μ A at T = 237 mK was observed. The subgap structure was observed as a series of local minima in the differential resistance at dc bias voltages V = ± 2Δ / (ne) with n = 1, 2, 4, i.e. only the even subgap positions. While at V = ± 2Δ / e(n = 1) only one dip is observed, then = 2 and the n = 4 subgap structures each consists of two separate dips in the differential resistance. The mutual spacing of these two dips is independent of temperature, and the mutual spacing of the n = 4 dips is half the spacing of the n = 2 dips. The voltage bias positions of the subgap differential resistance minima coincide with the maxima in the oscillation amplitude when a magnetic field is applied in an interferometer configuration, where one of the superconducting electrodes has been replaced by a flux-sensitive open loop.     

The multiple-image interactions and the mean-barrier approximation in MOM and MVM tunneling junctions

The effect of the multiple image interactions on theI–V characteristics and the reliability of the mean barrier approximation in calculating the current in MOM and MVM tunneling junctions are critically examined. It is demonstrated that the continued use of the uncorrected form of Simmons' original multiple-image force interaction in the analysis of tunneling junctions can lead to serious errors in both the current and the dynamic resistance. An extensive numerical analysis of planar junctions including the image potential suggests that the basic mean barrier approximation formulated by Simmons is essentially a thick barrier approximation. It also is shown that the conventional mean barrier approximation is a relatively poor approximation for the tunneling barriers of interest, and that it is not possible to establish a reliable a priori estimate of its range of validity.This research was supported in part by the NATO Research Grants Program, Grant No. 1902, Scientific Affairs Division, Brussels, Belgium     

Spin-dependent tunneling in junctions containing metals with charge density waves in a magnetic field

The dependences of the differential tunneling conductance G on the voltage V across a junction in an external magnetic field H are calculated for two types of junctions involving normal or superconducting metals with charge density waves (CDWs). Junctions of the first type are asymmetric CDW metal (CDWM)-insulator-ferromagnet junctions. The results of calculations for these junctions demonstrate that there occurs splitting between the components of the conductance G(V) corresponding to the tunneling of electrons with spins aligned with the magnetic field H and opposite to it, as is the case with junctions containing a superconducting electrode instead of the CDWM electrode. Junctions of the second type are junctions between two normal or superconducting CDWM electrodes. For junctions with at least one normal CDWM electrode and H ≠ 0, the conductance G(V) also exhibits spin splitting. The form of the conductance G(V) for tunnel junctions of both types depends on the phase of the order parameter of the charge density waves.     

Understanding of a-Si:H(p)/c-Si(n) heterojunction solar cell through analysis of cells with point-contacted p/n junction

We fabricated point-contacted a-Si:H(p)/c-Si(n) heterojunction solar cells using patterned SiO₂ and investigated their electrical properties using the light current–voltage (I–V) curve and Suns-V_oc measurements. The light I–V curves showed bias-dependent changes according to the applied voltage in the point-contacted cells, especially in the samples with a long distance between the point-contacted junctions. The Suns-V_oc measurements showed that the bias-dependence of the light I–V curves did not originate from the recombination in the SiO₂/Si or a-Si:H(p)/c-Si(n) interface, but from the series resistances. It is possible to explain the bias-dependent light I–V curve in terms of the conductivity of a-Si:H(p) and difference in the electrical contact properties between a-Si:H(p), ZnO and c-Si(n). These results mean that the electrical properties of the a-Si:H(p) layer and the contact properties with this layer are also critical to obtain a high J_sc and fill factor in n-type based Si heterojunction solar cells.     

Coherent Cooper pair tunneling in systems of Josephson junctions: Effects of quasiparticle tunneling and of the electromagnetic environment

Small capacitance tunnel junctions show single electron effects and, in the superconducting state, the coherent tunneling of Cooper pairs. We study these effects in a system of two Josephson junctions, driven by a voltage source with a finite impedance. Novel features show up in theI?V characteristics, in particular pronounced structures at subgap voltages. These are due to Cooper pair tunneling, combined with tunneling of quasiparticles or with excitation of the electromagnetic environment.     

Conductance of SIN and SIS junctions with chiral superconductors

Low-temperature conductance peaks due to the surface Andreev bound states in SIN and SIS junctions with chiral superconductors are considered. It is shown that, in SIN junctions, the conductance as a function of voltage, G(V), is highly sensitive to the dependence of the barrier transparency on the direction of the quasiparticle momentum. A weak magnetic field applied to the junction shifts the conductance peaks. In symmetric SIS junctions, the presence of chiral levels of Andreev bound states on both sides of the barrier gives rise to a conductance peak at V=0.     

Series resistance calculation for the Metal-Insulator-Semiconductor Schottky barrier diodes

An accurate way of determining the series resistance R_s of Schottky Barrier Diodes (SBDs) with and without the interfacial oxide layer using forward current-voltage (I–V) characteristics is discussed both theoretically and experimentally by taking into account the applied voltage drop across the interfacial layerV _i. For the experimental discussion, the forward biasI–V characteristics of the SBDs with and without the oxide layer fabricated by LEC (the Liquid-Encapsulated Czochralski) GaAs were performed. The SBD without the oxide layer was fabricated to confirm a novel calculation method. For the theoretical discussion, an expression ofV _i was obtained by considering effects of the layer thickness and the interface state density parameters on forward biasI–V of the SBDs. The valueR _s of the SBD with interfacial oxide layer was seen to be larger than that of the SBD without the interfacial oxide layer due to contribution of this layer to the series resistance. According to the obtained theoretical formula, the value ofV _i for the SBD with the oxide layer was calculated and it was subtracted from the applied voltage values V and then the value ofR _s was recalculated. Thus, it has been shown that this new value ofR _s is in much closer agreement with that determined for the SBD without the oxide layer as predicted. Furthermore, the curves of the interface states energy distribution of each sample are determined. It was concluded that the shape of the density distribution curve and order of magnitude of the density of the interface states in the considered energy range are in close agreement with those obtained by others for Au/n-GaAs Schottky diodes by Schottky capacitance spectroscopy.     

Effect of spin-flip scattering on electrical transport in magnetic tunnel junctions

By means of the nonequilibrium Green function technique, the effect of spin-flip scatterings on the spin-dependent electrical transport in ferromagnet–insulator–ferromagnet (FM–I–FM) tunnel junctions is investigated. It is shown that Jullière's formula for the tunnel conductance must be modified when including the contribution from the spin-flip scatterings. It is found that the spin-flip scatterings could lead to an angular shift of the tunnel conductance, giving rise to the junction resistance not being the largest when the orientations of magnetizations in the two FM electrodes are antiparallel, which may offer an alternative explanation for such a phenomenon observed previously in experiments in some FM–I–FM junctions. The spin-flip assisted tunneling is also observed.     

Effects of interbase electronic coupling and electrode on charge transport through short DNA molecules: A numerical study

We report on theoretical results about the coherent charge transport of short DNA molecules using the transmission approach, as a function of interbase electronic coupling and electrodes. A dinucleotide poly(GC) chain is studied as a generic case, and the transmission coefficient as well as I–V$I\text{–}V$ curves are presented. The well-stacked “π  -way” is favorable for conveying charge carriers through short sequences, and the current can be reduced in strong electronic coupling regime. Further, the steplike appearance and threshold voltage in I–V$I\text{–}V$ curves dramatically depend on the coupling strength. The electrodes are shown to dominate charge transport of single band and may contribute to the threshold voltage, and the enhancement of conductance in low contact coupling regime is possible.     

Tunneling into a size-quantized film

A theoretical model making it possible to calculate the characteristics of metal-insulator-size-quantized film tunneling junctions in a wide range of voltages is proposed. The conditions for observing a geometric resonance in the differential tunneling conductivity are modeled, and the influence of temperature on the resonance oscillatory structure is investigated. It is shown that the geometric resonance is not the only possibility for manifestation of standing waves in real nonuniform films. For one polarity of the voltage resistance peaks which are stable with respect to temperature smearing can appear. Moreover, quantization of the spectrum as a whole changes the behavior of the curve σ(V), shifting its minimum by a finite amount relative to zero voltage. It is inferred that this effect, which does not require any special conditions in order to appear, can serve as an indication of the presence of standing waves in one of the electrodes.     

Room-temperature observation of current bistability and fine structures in germanium quantum dots/SiO2 resonant tunneling diodes

The steady-state and time-dependent current–voltage (I–V) characteristics are experimentally investigated in Ge quantum dot (QD)/SiO₂ resonant tunneling diodes (RTDs). Ge QDs embedded in a SiO₂ matrix are naturally formed by thermal oxidation of Si_0.9Ge_0.1 nanowires (30 nm×50 nm) on silicon-on-insulator substrates. The average dot size and spacing between dots are 9±1 and 25 nm, respectively, from TEM observations, which indicate that one or two QDs are embedded between SiO₂ tunneling barriers within the nanowires. Room-temperature resonant oscillation, negative differential conductance, bistability, and fine structures are observed in the steady-state tunneling current of Ge-QD/SiO₂ RTDs under light illumination. Time-dependent tunneling current characteristics display periodic seesaw features as the Ge-QDs RTD is biased within the voltage regime of the first resonance peak while they exhibit harmonic swing behaviors as the RTD is biased at the current valleys or higher-order current peaks. This possibly originates from the interplay of the random telegraph signals from traps at the QD/SiO₂ interface as well as the electron wave interference within a small QD due to substantial quantum mechanics effects.     

A comparison of barrier type tunnel junction and point contact tunnel junction formed on the same highT c material

By making a combination of both point contact and barrier type tunnel junctions on a single sample of the highT _c superconductor BSCCO (2212) single crystal, we have shown that as the tunneling tip is slowly retracted from the surface a point contact junction gradually evolves from a N-S short to a high resistance tunnel junction. The scaled dynamic conductance (dI/dV) of this point contact tunnel junction becomes almost identical to that of a conventional barrier type tunnel junction and both show a linear dI/dV —V curve. The observation implies that at high resistance a point contact junction behaves in the same way as a barrier type tunnel junction. We suggested that the almost linear tunneling conductance obtained in both the cases most likely arises due to an intrinsic characteristic of the surface of the crystal comprising of a mosaic of superconducting regions of the order of a few nanometers. We also conclude that the barrierless (N-S) point contact obtained by piercing the surface oxide layer of the crystal shows Andreev reflection which we suggest as the origin of the zero bias anomaly often observed in point contact junctions.     

Charging effects in biased molecular devices

The influence of charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by the generalized Breit–Wigner formula. Molecule is modeled as a quantum dot with discrete energy levels, while the coupling to the electrodes is treated within a broad-band theory. Owing to this model we find self-consistent occupation of particular energy levels and orbital energies of the wire in the presence of transport. The nonlinear conductance and current–voltage characteristics are investigated as a function of bias voltage in the case of symmetric and asymmetric coupling to the electrodes. It is shown that the shape of those curves are determined by the combined effect of the electronic structure of the molecule and by electron–electron repulsion.     

Nature of contact resistance in high-T c YBa2Cu3O7−δ Superconductors

The contacts between various metals and the high-T_c superconductor YBa₂Cu₃O_7– are characterized by contact resistance,R _c, andI–V measurements from 300 K to 90 K. The contacts with bulk superconductor were made by vacuum deposition. Four metals, Au, Ag, Al, and Bi were investigated. The current transport across the contact is by carrier tunneling. All contacts were ohmic as theirI–V characteristics were symmetrical with respect to current direction.R _c values range between 10^–2 to 10¹ cm² and increase linearly as the temperature is lowered. The contact resistance originates from two distinct physical processes. One is the modification of the carrier concentration at the interface by the contact metal. The second is the nature of carrier injection at the free surface of the superconductor. TheR _c values depend on the contact metal-oxygen interaction parameter signifying the need for oxygen passivation for obtaining low contact resistances.     

Negative differential conductivity of metal-insulator-metal tunneling structures

The tunneling characteristics of a metal-insulator-metal junction are calculated in the framework of the two-band model, which takes into account the presence of the valence band for the insulator layer. It is demonstrated that, in the case where the Fermi level E _F of the structure under investigation lies below the middle of the band gap of the insulator, the dependence of the tunneling current on the bias voltage across the junction contains portions with a negative differential resistance at V > E _F/e. The iron-aluminum oxide-iron magnetoresistive junctions are considered as samples in which the effect under discussion can be observed. It is shown that, in the given case, the appearance of a portion with a negative differential resistance should be expected at voltages exceeding the Fermi energy \(E_{F_1 } \) for the spin-up electron band.     

Inelastic resonance tunneling in S-Sm-S tunnel structures

Inelastic resonance tunneling through junctions with an amorphous interlayer and superconducting electrodes is studied. The form of the current-voltage characteristic I(V) at low temperature and the temperature dependence of the conductance G(0) at low bias are calculated and are found to be much different from the analogous dependences of structures with normal electrodes. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 2, 159–163 (25 January 1997)