Gate-controlled low-bias rectifying behaviors in BDC60 molecule

Using first-principles density functional theory and non-equilibrium Greenʼs function formalism for quantum transport calculation, we have investigated the effect of gate voltage on the electronic transport properties of BDC60-based molecular junction. The results show that the transport properties are strongly modulated by the applied gate voltage, and the current–voltage curve displays an obvious rectifying behavior at much low bias region. The mechanism for the rectifying behavior is analyzed by the bias-dependent transmission spectrum, projected density of states, spatial distribution of molecular projected self-consistent Hamiltonian orbitals and voltage drop over the junction.     

Graphene-based tunnel junction

The tunneling current in a junction formed by graphene half-planes and bilayer graphene with two possible packing types and two possible orientations of the crystal lattice is calculated by the Green’s function technique in the framework of the tight-binding approximation. It is shown that the band structure of graphene oriented toward the junction by the armchair-type edges leads to a power-law dependence of the tunneling current on applied voltage being specific for each specific kind of graphene. The characteristic features of this dependence are determined by the change in the number of transport channels with the growth of the applied voltage. For all junctions under study with zigzag edges oriented toward each other, it is found that the tunneling current exhibits characteristic peaks related to the existence of the localized edge states. The effects induced by the gate voltage are also studied. For the structures with zigzag edges, it is shown that the effect of switching off/on takes place for the junctions. The junctions formed by the graphene armchair edges do not exhibit any pronounced switching phenomena and the growth of the bias voltage results in higher values of the conductivity.     

Conformation-dependent electron transport through a biphenyl molecule: circular current and related issues

We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are calculated by using Green’s function formalism. Our analysis may provide the possibilities of using organic molecules with loop substructures to design molecular spintronic devices, indicating the emergence of molecular spintronics.     

Vibration induced memory effects and switching in ac-driven molecular nanojunctions

We investigate bistability and memory effects in a molecular junction weakly coupled to metallic leads with the latter being subject to an adiabatic periodic change of the bias voltage. The system is described by a simple Anderson-Holstein model and its dynamics is calculated via a master equation approach. The controlled electrical switching between the many-body states of the system is achieved due to polaron shift and Franck-Condon blockade in the presence of strong electron-vibron interaction. Particular emphasis is given to the role played by the excited vibronic states in the bistability and hysteretic switching dynamics as a function of the voltage sweeping rates. In general, both the occupation probabilities of the vibronic states and the associated vibron energy show hysteretic behaviour for driving frequencies in a range set by the minimum and maximum lifetimes of the system. The consequences on the transport properties for various driving frequencies and in the limit of DC-bias are also investigated.     

The shot noise of the quantum dot weakly coupled to Luttinger liquid

We study the nonequilibrium transport through a single-level quantum dot weakly coupled to Luttinger liquid leads. A general shot noise expression is derived by using nonequilibrium Green function technique. We find that the differential shot noise and differential conductance demonstrate resonant-like behavior as a function of the bias voltage and the quantum dot's energy level for a weak or moderately strong interaction. In the limit of strong electron-electron interaction, the resonant behavior disappears and shows bias-voltage-dependent power law scalings. And the Fano factor also scales as a power law in high bias voltage region. In addition, the Fano factor is enhanced with the electron-electron interaction increased. It implies that the Fano factor can be controlled by tuning the electron-electron interaction in the leads.     

Disorder-Induced Rectification in a Molecular System

In this work, We study on the electron transport of an ensemble of coupled sites that simulates an array of quantum dots or a molecular system. By using the Green’s function technique, we calculate current and shot noise for linear and disordered site arrays. While in the linear case the characteristic I–V curve reveals no current rectification, in the disordered configurations a robust rectification is found, thus indicating an operational regime typical of molecular diodes. Additionally, a negative differential resistance is observed due to the drop of the bias voltage along the structure, which yields to an energy mismatch of neighboring sites. Finally, the Fano factor reveals a stronger transport correlation for positive than for negative bias voltages in the disordered site configuration.     

分子结电学特性的理论研究

在第一性原理的基础上，对共扼分子2-氨基-5-硝基-1，4-二乙炔基-4’，-苯硫醇基苯(2-amino-5-nitro-1,4-diethyny-4’-benzenethiol-benzene)与金表面形成的分子结的电学特性进行了理论研究.利用密度泛函理论计算了该分子及扩展分子的电子结构；讨论了分子与金表面的相互作用，定量地确定了耦合常数，求出了电子的迁移强度；利用弹性散射格林函数法研究了该分子结的伏—安特性.计算结果表明，当外加偏压小于0.9V时分子结存在电流禁区，随着偏压升高，分子结的电导出现平台特 关键词： 化学吸附 分子结 分子电子学     

Cumulants of heat transfer across nonlinear quantum systems

We consider thermal conduction across a general nonlinear phononic junction. Based on two-time observation protocol and the nonequilibrium Green’s function method, heat transfer in steady-state regimes is studied, and practical formulas for the calculation of the cumulant generating function are obtained. As an application, the general formalism is used to study anharmonic effects on fluctuation of steady-state heat transfer across a single-site junction with a quartic nonlinear on-site pinning potential. An explicit nonlinear modification to the cumulant generating function exact up to the first order is given, in which the Gallavotti-Cohen fluctuation symmetry is found still valid. Numerically a self-consistent procedure is introduced, which works well for strong nonlinearity.     

Reversal of spin polarization in Fe/GaAs (001) driven by resonant surface states: first-principles calculations

A minority-spin resonant state at the Fe/GaAs(001) interface is predicted to reverse the spin polarization with the voltage bias of electrons transmitted across this interface. Using a Green's function approach within the local spin-density approximation, we calculate the spin-dependent current in a Fe/GaAs/Cu tunnel junction as a function of the applied bias voltage. We find a change in sign of the spin polarization of tunneling electrons with bias voltage due to the interface minority-spin resonance. This result explains recent experimental data on spin injection in Fe/GaAs contacts and on tunneling magnetoresistance in Fe/GaAs/Fe magnetic tunnel junctions.     

Magneto-electronic properties and spin-resolved I–V curves of a Co/GeSe heterojunction diode: an ab initio study

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green’s function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I–V curves), revealing features of potential applicability in spintronics.     

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.     

Method of observation of low density interface states by means of X-ray photoelectron spectroscopy under bias and passivation by cyanide ions

X-ray photoelectron spectroscopy (XPS) measurements under bias can observe low density interface states for metal-oxide-semiconductor (MOS) diodes with low densities. This method can give energy distribution of interface states for ultrathin insulating layers for which electrical measurements cannot be performed due to a high density leakage current. During the XPS measurements, a bias voltage is applied to the rear semiconductor surface with respect to the ∼3 nm-thick front platinum layer connected to the ground, and the bias voltage changes the occupation of interface states. Charges accumulated in the interface states shift semiconductor core levels at the interface, and thus the analysis of the bias-induced shifts of the semiconductor core levels measured as a function of the bias voltage gives energy distribution of interface states. In the case of Si-based MOS diodes, the energy distribution and density of interface states strongly depend on the atomic density of silicon dioxide (SiO₂) layers and the interfacial roughness, respectively. All the observed interface state spectra possess peaked-structures, indicating that they are due to defect states. An interface state peak near the Si midgap is attributable to isolated Si dangling bonds at the interface, while those above and below the midgap to Si dangling bonds interacting weakly with Si or oxygen atoms in the SiO₂ layers. A method of the elimination of interface states and defect states in Si using cyanide solutions has been developed. The cyanide method simply involves the immersion of Si in KCN solutions. Due to the high Si-CN bond energy of ∼4.5 eV, the bonds are not ruptured at 800 °C and upon irradiation. The cyanide treatment results in the improvement of the electrical characteristics of MOS diodes and solar cells.     

On the role of the interface charge in non-ideal metal–semiconductor contacts

The bias dependent interface charge is considered as the origin of the observed non-ideality in current–voltage and capacitance–voltage characteristics. Using the simplified model for the interface electronic structure based on defects interacting with the continuum of interface states, the microscopic origin of empirical parameters describing the bias dependent interface charge function is investigated. The results show that in non-ideal metal–semiconductor contacts the interface charge function depends on the interface disorder parameter, density of defects, barrier pinning parameter and the effective gap center. The theoretical predictions are tested against several sets of published experimental data on bias dependent ideality factor and excess capacitance in various metal–semicoductor systems.     

外加电压对分子器件电子输运特性的影响：非线性输运性质

根据第一性原理计算了由外电场引起的分子的几何结构和电子结构的变化，并利用弹性格林函数的方法计算了分子器件的电输运特性，从而研究了外电场对1,4-苯二硫酚分子电子输运特性的影响。计算结果表明，对于前线分子轨道，能级的移动和分子末端格点的展开系数在低电压范围内随外电压基本成线性变化。外电场对分子器件的伏安特性有很明显的影响，特别是对电导曲线的形状。考虑电场后的理论结果与实验结果符合得较好。     

Performance assessment of nanoscale Schottky MOSFET as resonant tunnelling device: Non-equilibrium Green’s function formalism

A comprehensive study is performed on the electrical characteristics of Schottky barrier MOSFET (SBMOSFET) in nanoscale regime, by employing the non-equilibrium Green’s function (NEGF) approach. Quantum confinement results in the enhancement of effective Schottky barrier height (SBH). High enough Schottky barriers at the source/drain and the channel form a double barrier profile along the channel that results in the formation of resonance states. We have, for the first time, proposed a resonant tunnelling device based on SBMOSFET in which multiple resonance states are modulated by the gate voltage. Role of essential factors such as temperature, SBH, bias voltage and structural parameters on the feasibility of this device for silicon-based resonant tunnelling applications are extensively studied. Resonant tunnelling appears at low temperatures and low drain voltages and as a result negative differential resistance (NDR) is apparent in the transfer characteristic. Scaling down the gate length to 6 nm increases the peak-to-valley ratio (PVR) of the drain current. As the effective SBH reduces, the curvature of the double barrier profile is gradually diminished. Therefore, multiple resonant states are contributed to the current and consequently resonant tunnelling is smoothed out.     

Enhanced photon emission by field emission resonances and local surface plasmon in tunneling junction

We investigated the photon emission spectra on Ag (111) surface excited by tunneling electrons using a low temperature scanning tunneling microscope in ultrahigh vacuum. Characteristic plasmon modes were illustrated as a function of the bias voltage. The one electron excitation process was revealed by the linear relationship between the luminescence intensity and the tunneling current. Luminescence enhancement is observed in the tunneling regime for the relatively high bias voltages, as well as at the field emission resonance with bias voltage increased up to 9 V. Presence of a silver (Ag) nanoparticle in the tunneling junction results in an abnormally strong photon emission at the high field emission resonances, which is explained by the further enhancement due to coupling between the localized surface plasmon and the vacuum. The results are of potential value for applications where ultimate enhancement of photon emission is desired.     

Nonequilibrium Josephson effect through helical edge states

We study Josephson junctions between superconductors connected through the helical edge states of a two-dimensional topological insulator in the presence of a magnetic barrier. As the equilibrium Andreev bound states of the junction are 4π periodic in the superconducting phase difference, it was speculated that, at finite dc bias voltage, the junction exhibits a fractional Josephson effect with half the Josephson frequency. Using the scattering matrix formalism, we show that his effect is absent in the average current. However, clear signatures can be seen in the finite-frequency current noise. Furthermore, we discuss other manifestations of the Majorana bound states forming at the edges of the superconductors.     

Coherently controllable non-equilibrium charge accumulation inside a magnetic quantum dot: a non-equilibrium Green’s function approach

We have performed a non-equilibrium quantum transport calculations for a two-terminal mesoscopic system including a magnetic quantum dot. Using the non-equilibrium Green’s function technique, we have obtained electric current and charge distribution in the temperature range from 1 to 10 K as a function of magnetic field. Results indicate that the density of carriers essentially can be controlled by temperature and bias voltage.     

Nonlinear spin current and magnetoresistance of molecular tunnel junctions

We report on a theoretical study of spin-polarized quantum transport through a Ni-bezenedithiol(BDT)-Ni molecular magnetic tunnel junction (MTJ). Our study is based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism, so that microscopic details of the molecular MTJ are taken into account from first principles. A magnetoresistance ratio of approximately 27% is found for the Ni-BDT-Ni MTJ which declines toward zero as bias voltage is increased. The spin currents are nonlinear functions of bias voltage, even changing sign at certain voltages due to specific features of the coupling between molecular states and magnetic leads.     

Nonequilibrium Keldysh formalism for interacting leads—Application to quantum dot transport driven by spin bias

The conductance through a mesoscopic system of interacting electrons coupled to two adjacent leads is conventionally derived via the Keldysh nonequilibrium Green’s function technique, in the limit of noninteracting leads [Y. Meir, N.S. Wingreen, Phys. Rev. Lett. 68 (1992) 2512]. We extend the standard formalism to cater for a quantum dot system with Coulombic interactions between the quantum dot and the leads. The general current expression is obtained by considering the equation of motion of the time-ordered Green’s function of the system. The nonequilibrium effects of the interacting leads are then incorporated by determining the contour-ordered Green’s function over the Keldysh loop and applying Langreth’s theorem. The dot–lead interactions significantly increase the height of the Kondo peaks in density of states of the quantum dot. This translates into two Kondo peaks in the spin differential conductance when the magnitude of the spin bias equals that of the Zeeman splitting. There also exists a plateau in the charge differential conductance due to the combined effect of spin bias and the Zeeman splitting. The low-bias conductance plateau with sharp edges is also a characteristic of the Kondo effect. The conductance plateau disappears for the case of asymmetric dot–lead interaction.