Enhancement of charge and spin Seebeck effect in triple quantum dots coupling to ferromagnetic and superconducting electrodes

We theoretically study the thermoelectric transport properties through a triple quantum dots (QDs) device with the central QD coupled to a ferromagnetic lead, a superconducting one, and two side QDs with spin-dependent interdot tunneling coupling. The thermoelectric coefficients are calculated in the linear response regime by means of nonequilibrium Green's function method. The thermopower is determined by the single-electron tunneling processes at the edge of superconducting gap. Near the outside of the gap edge the thermopower is enhanced while thermal conductance is suppressed, as a result, the charge figure of merit can be greatly improved as the gap appropriately increases. In the same way, charge figure of merit also can be greatly improved near the outside of the gap edge by adjusting interdot tunneling coupling and asymmetry coupling of the side QDs to central QD. Moreover, the appropriate increase of the interdot tunneling splitting and spin polarization of ferromagnetic lead not only can improve charge thermopower and charge figure of merit, but also can enhance spin thermopower and spin figure of merit. Especially, the interdot tunneling splitting scheme provides a method of controlling charge (spin) figure merit by external magnetic field.     

Direct evidence for quantum contact resistance effects in V-groove quantum wires

The effect of quantum contact resistance on one-dimensional (1D) electrical conductance was investigated in quantum wires (QWR) realized with V-shaped GaAs/AlGaAs heterostructure. The transition length between the electron reservoir and the QWR was controlled by employing an electric field. The required transition length is found to decrease with increasing overlap between the 2D states in the reservoir and the 1D states in the QWR.     

The effect of phenyl groups on the transport properties of tetracene molecule

Electronic transport properties of pure tetracene and rubrene molecules were studied using density functional theory within the non-equilibrium Green's function method. Transmission coefficient and I-V curve were calculated for both molecules. The comparison between transmission coefficients in tetracene and rubrene molecules shows that there are some extra peaks in rubrene that belong to phenyl rings which are attached to tetracene. Besides, we found that up to 2.2 V the current is almost the same in both rubrene and tetracene and above this value, the current in rubrene is increased in comparison to tetracene which is the result of attachment of additional phenyl groups in rubrene molecule. Finally, we detected that these two molecules exhibit negative differential resistance behavior in the range between 1.2 V and 2 V.     

Quantum transport of the single metallocene molecule

The Quantum transport of three single metallocene molecule is investigated by performing theoretical calculations using the non-equilibrium Green's function method combined with density functional theory. We find that the three metallocen molecules structure become stretched along the transport direction, the distance between two C_p rings longer than the other theory and experiment results. The lager conductance is found in nickelocene molecule, the main transmission channel is the electron coupling between molecule and the electrodes is through the Ni d_xz and d_yz orbitals and the s, d_xz, d_yz of gold. This is also confirmed by the highest occupied molecular orbital resonance at Fermi level. In addition, negative differential resistance effect is found in the ferrocene, cobaltocene molecules, this is also closely related with the evolution of the transmission spectrum under applied bias.     

Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage

Carrying out theoretical calculations using a self-consistent ab initio approach that combines the non-equilibrium Green′s function formalism with density functional theory, we investigate the effect of the center encapsulation of Li atom on the electronic transport properties of C₂₀F₂₀ cage sandwiched between two bulk gold electrodes. The results show that the electrical conductivity of the endohedral complex Li@C₂₀F₂₀ becomes better than that of the empty C₂₀F₂₀ in the bias voltages ranging from 0 to 1.2 V. The novel negative differential resistance behavior in the I-V characteristic curves can be observed by inserting Li atom into C₂₀F₂₀ cage. The mechanism for the negative differential resistance behavior of Li@C₂₀F₂₀ is suggested.     

拓扑石墨烯电极分子器件输运特性

利用密度泛函理论结合非平衡格林函数方法,研究了不同拓扑能带结构的石墨烯电极分子器件输运特性.结果表明器件导通电压与电极禁带宽度正相关,同时器件在输运过程中表现出负微分电阻特性,峰谷电流比可达2697.分析认为器件导通源自于偏压升高过程中两电极能带匹配.器件负微分电阻特性源自于偏压升高过程中两电极能带交错.散射态分析表明,能带匹配后散射态分布较为离域,有利于电子通过器件.能带交错后散射态局域于电极处,表明电子输运受到抑制.     

Inelastic low-temperature transport through a quantum dot with a Mn ion

Using the nonequilibrium Hubbard operator Green's function technique, we study the inelastic low-temperature quantum transport through an artificial single-molecule magnet coupled to a single phonon mode. For a minimal model based on CdTe quantum dot doped with a single Mn²⁺ ion (S=5/2), the calculated results show that in the presence of hole–phonon coupling, in addition to main Kondo-like peaks associated with (2S+1) sublevels of spin pair states, satellite Kondo-like peaks originating from emitting phonons appear in the local density of states and differential conductance. Moreover, the number of these phonon-induced Kondo-like peaks depends on the parity of the local large spin, i.e., S=integer or half-integer. It is expected that the intrinsic properties of artificial single-molecule magnets can be obtained by detecting these transport characteristics.     

Tunable rectification and negative differential resistance induced by asymmetric doping in phosphorene nanoribbon

By using first-principles calculations based on density functional theory and non-equilibrium Green's function, we present the electronic transport properties of two kinds of devices based on armchair phosphorene nanoribbons, namely, A device, and B device. In A device, the phosphorus atoms in the center of armchair phosphorene nanoribbon have been replaced by impurity atoms of the S and Si, whereas in the B device, the impurity atoms are at the edge of ribbon. The results show that the current–voltage characteristics for both devices have striking nonlinear features and the rectifying behaviors strongly depend on the positions of impurity atoms. The highest rectification ratio is obtained about 125992 at 0.8 V bias for B device. Moreover, only for A device, robust negative differential resistance is observed with a high peak–valley ratio 27500 in the bias range $[?0.2,?0.6]\text{ V}$. The mechanism of the rectification behavior is analyzed in terms of the evolution of energy levels of the related electrodes and transmission spectra as well as the projected self-consistent Hamiltonian eigenvalues with the applied bias voltage. The results indicate that the asymmetric doping of the impurity atoms can lead to a robust rectification which can be utilized to design phosphorene-base rectifier with good performance.     

Semiclassical theory of persistent current fluctuations in ballistic chaotic rings

The persistent current in a mesoscopic ring has a Gaussian distribution with small non-Gaussian corrections. Here we report a semiclassical calculation of the leading non-Gaussian correction, which is described by the three-point correlation function. The semiclassical approach is applicable to systems in which the electron dynamics is ballistic and chaotic, and includes the dependence on the Ehrenfest time. At small but finite Ehrenfest times, the non-Gaussian fluctuations are enhanced with respect to the limit of zero Ehrenfest time.     

Single fermion Green's function in the quantum ordered Fermi-system: Analytic solution

An exact self-consistent solution for a finite temperature quantum-ordered state of correlated electron system found previously (8 and 1) is used to derive the fermionic single-particle Green's function. The quantum order parameter (QOP) found in the form of a periodic (elliptic Jacoby) function of the Matsubara's imaginary time (Mukhin, 2009), plays the role of effective scattering potential seen by electrons. The analytic solution for the Green's function demonstrates the following new features: (1) the pseudo-gap behavior of the single-electron density of states (DOS) near the (shifted) Fermi-level;(2) the side-bands of decreasing intensity away from the Fermi-level; (3) scaling of the quasi-particle energies with the QOP amplitude; (4) fermionic quasi-particles in the QOP state are combined from two confined “odd” and “even” fermions that separately would be unstable. The false-color plot of single-fermion DOS in the limit of a periodic kink-like Matsubara time-dependence of QOP is presented and could be used as prediction for the ARPES experiments. The plot of the DOS transfer between different energies at the “fermi-surface” momentum for a given kink-like QOP is also presented. Some possibly observable consequences of the found finger-prints are discussed.     

Low-bias negative differential resistance in combined nanostructure of two zigzag-edged trigonal graphenes

Using the density functional theory combined with the non-equilibrium Green's function method, we have investigated the electron transport properties of combined nanostructures of two zigzag-edged trigonal graphenes linked by their vertex carbon atoms bridged between two gold electrodes. The results show that obvious negative differential resistance behavior can be obtained at low bias (0.3 V) in such combined systems. The observed low-bias negative differential resistance behavior is analyzed by the bias-dependent transmission spectra, projected density of states, and voltage drop.     

Reprint of : Semiclassical theory of persistent current fluctuations in ballistic chaotic rings

The persistent current in a mesoscopic ring has a Gaussian distribution with small non-Gaussian corrections. Here we report a semiclassical calculation of the leading non-Gaussian correction, which is described by the three-point correlation function. The semiclassical approach is applicable to systems in which the electron dynamics is ballistic and chaotic, and includes the dependence on the Ehrenfest time. At small but finite Ehrenfest times, the non-Gaussian fluctuations are enhanced with respect to the limit of zero Ehrenfest time.     

Time-dependent density functional theory for quantum transport

The rapid miniaturization of electronic devices motivates research interests in quantum transport. Recently time-dependent quantum transport has become an important research topic. Here we review recent progresses in the development of time-dependent density-functional theory for quantum transport including the theoretical foundation and numerical algorithms. In particular, the reducedsingle electron density matrix based hierarchical equation of motion, which can be derived from Liouville–von Neumann equation, is reviewed in details. The numerical implementation is discussed and simulation results of realistic devices will be given.     

A possible salicylideneanilines-based optical molecular switch induced by a reversible hydrogen transfer: an ab initio study

The electronic transport properties of the salicylideneanilines-based molecular optical switch are investigated using a nonequilibrium Green's function formalism combined with first-principles density functional theory. The molecule that comprises the switch can convert between the enol and keto tautomeric forms upon photoinduced excited state hydrogen transfer in the molecular bridge. Theoretical results show that the current through the enol form is significantly larger than that through the keto form, which realize the on and off states of the molecular switch. The physical origin of the switching behaviour is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap. Furthermore the effect of the donor/acceptor substituent on the electronic transport through the molecular device is also discussed in detail. The switching performance can be improved to some extent through the acceptor substituent.     

Dynamic conductance of a ballistic quantum wire

Within the framework of exact linear response theory, we derive a general formula, with which the dynamic conductance of mesoscopic system can be determined in the absence of Coulomb interaction. In addition, we present a solution to the problem of current partition in the system. These allow the derivation of dynamic conductance in time-dependent case. As a natural consequence, the current (charge) conservation and gauge invariance conditions are fulfilled. To give an example, we discuss the dynamic conductance of a ballistic quantum wire, and the effect of contacts on the conductance is also discussed.     

Binding energy of localized trions in quantum wires

We present a finite difference calculation of the binding energies of localized trions in quasi-one-dimensional quantum wires (QWRs). It is found that both the lateral confinement and the localization potential have a strong effect on the relative stability of the trions. It is confirmed that a weak localization potential not only enhances the binding energy but also changes the relative stability of the positive and negative trions. Our theoretical model is in good accord with a recent experiment regarding photoluminescence in disordered QWRs.     

The effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

First principle calculations of the conductance of gold atomic wires containing chain of 3–8 atoms each with 2.39 Å bond lengths are presented using density functional theory. Three different configurations of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even–odd oscillation is observed which is consistent with the previously reported results. A lower conductance is observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.     

Abelian scalar theory at large global charge

We elaborate on Abelian complex scalar models, which are dictated by natural actions (all couplings are of order one), at fixed and large global U (1) charge in an arbitrary number of dimensions. The ground state is coherently constructed by the zero modes and the appearance of a centrifugal potential is quantum mechanically verified. Using the path integral formulation we systematically analyze the quantum fluctuations around in order to derive an effective action for the Goldstone mode, which becomes perturbatively meaningful when the charge is large. In this regime we explicitly show, by computing the first few loop corrections, that the whole construction is stable against quantum effects, in the sense that any higher derivative couplings to Goldstone's tree‐level action are suppressed by appropriate powers of the large charge.