Numerical study of localization length in disordered graphene nanoribbons

In this work, we study quantum transport properties of a defective graphene nanoribbon (DGNR) attached to two semi-infinite metallic armchair graphene nanoribbon (AGNR) leads. A line of defects is considered in the GNR device with different configurations, which affects on the energy spectrum of the system. The calculations are based on the tight-binding model and Green’s function method, in which localization length of the system is investigated, numerically. By controlling disorder concentration, the extended states can be separated from the localized states in the system. Our results may have important applications for building blocks in the nano-electronic devices based on GNRs.     

Effect of electric field and magnetic field on spin transport in bilayer graphene armchair nanoribbons: A Monte Carlo simulation study

In this article we study the effect of external magnetic field and electric field on spin transport in bilayer armchair graphene nanoribbons (GNR) by employing semiclassical Monte Carlo approach. We include D'yakonov-Perel' (DP) relaxation due to structural inversion asymmetry (Rashba spin-orbit coupling) and Elliott-Yafet (EY) relaxation to model spin dephasing. In the model we neglect the effect of local magnetic moments due to adatoms and vacancies. We have considered injection polarization along z-direction perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. To the best of our knowledge there has been no theoretical investigation of the effects of external magnetic field on spin transport in graphene nanoribbons. This theoretical investigation is important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene GNRs.     

Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices

Using Fe, Co or Ni chains as electrodes, we designed several annulene-based molecular spintronic devices and investigated the quantum transport properties based on density functional theory and non-equilibrium Green's function method.Our results show that these devices have outstanding spin-filter capabilities and exhibit giant magnetoresistance effect,and that with Ni chains as electrodes, the device has the best transport properties. Furthermore, we investigated the spinpolarized optoelectronic properties of the device with Ni electrodes and found that the spin-polarized photocurrents can be directly generated by irradiating the device with infrared, visible or ultraviolet light. More importantly, if the magnetization directions of the two electrodes are antiparallel, the photocurrents with different spins are spatially separated, appearing at different electrodes. This phenomenon provides a new way to simultaneously generate two spin currents.     

Spin-resolved transport properties of DNA base multi-functional electronic devices

By using density functional theory in combination with non-equilibrium Green's function method, we have investigated the spin-polarized electronic transport properties of four DNA base devices, namely, adenine (A), cytosine (C), guanine (G) and thymine (T). The results show the spin-polarized transport properties can be effectively regulated by adopting different bases, and thymine based device can exhibit high-efficiency spin-filtering, negative differential resistance, spin rectifying behaviors and switching effect by tuning the external magnetic field. We find that the variation in the degree of localization of the frontier molecular orbitals at different biases is responsible for these interesting phenomena. These effects can be explained by the spin-resolved transmission spectrum and the spatial distribution of molecular orbitals around the Fermi level. Our results suggest that thymine base holds great potential application in designing multi-functional spin molecular device.     

Effects of edge chemistry doping on graphene nanoribbon mobility

Doping of semiconductor is necessary for various device applications. Exploiting chemistry at its reactive edges was shown to be an effective way to dope an atomically thin graphene nanoribbon (GNR) for realizing new devices in recent experiments. The carrier mobility limited by edge doping is studied as a function of the GNR width, doping density, and carrier density by using ab initio density functional and parameterized tight binding simulations combined with the non-equilibrium Green's function formalism for quantum transport. The results indicate that for GNRs wider than about 4 nm, the mobility scales approximately linearly with the GNR width, inversely proportional to the edge doping concentration and decreases for an increasing carrier density. For narrower GNRs, dependence of the mobility on the GNR width and carrier density can be qualitatively different.     

Steady-state property and dynamics in graphene-nanoribbon-array lasers

In this work, we present a schematic configuration and device model for a graphene-nanoribbon (GNR)-array-based nanolaser, which consists of a three-variable rate equations that takes into account carrier capture and Pauli blocking in semiconductor GNR-array lasers to analyze the steady-state properties and dynamics in terms of the role of the capture rate and the gain coefficient in GNR array nanolasers. Furthermore, our GNR-array nanolaser device model can be determined as two distinct two-variable reductions of the rate equations in the limit of large capture rates, depending on their relative values. The first case leads to the rate equations for quantum well lasers, exhibiting relaxation oscillations dynamics. The second case corresponds to GNRs nearly saturated by the carriers and is characterized by the absence of relaxation oscillations. Our results here demonstrated that GNR-array as gain material embedded into a high finesse microcavity can serve as an ultralow lasing threshold nanolaser with promising applications ranging widely from optical fiber communication with increasing data processing speed to digital optical recording and biology spectroscopy     

Optoelectronic Properties for Armchair-Edge Graphene Nanoribbons

We study theoretically the electronic and transport property for an armchair-edge graphene nanoribbon （GNR.） with 12 and 11 transversal atomic lines, respectively. The ONR. is irradiated under an external longitudinal polarized high-frequency electromagnetic field at low temperatures. Within the framework of linear response theory in the perturbative regime, we examine the joint density of states and the real conductance of the system. It is demonstrated that, by numerical examples, some new photon-assisted intersubband transitions over a certain range of field frequency exist with different selection rules from those of both zigzag-edge GNR. and single-walled carbon nanotube. This opto-electron property dependence of armchair-edge GNR. on field frequency may be used to detect the high-frequency electromagnetic irradiation.     

Valley selection rule in a Y-shaped zigzag graphene nanoribbon junction

The valley valve effect was predicted in a straight zigzag graphene nanoribbon （ZGR） p/n junction. In this work, we address a possible valley selection rule in a Y-shaped ZGR junction. By modeling the system as a three-terminal device and calculating the conductance spectrum, we found that the valley valve effect could be preserved in the system and the Y-shaped connection does not mix the valley index or the pseudoparities of quasiparticles. It is also shown that the Y-shaped ZGR device can be used to separate spins in real space according to the unchanged valley valve effect. Our finding might pave a way to manipulate and detect spins in a multi-terminal graphene-based spin device.     

Spin transport investigation of two type silicene nanoribbons heterostructure

Based on first principles calculation method, we design and investigate the spin transport properties of two type heterostructures based on zigzag silicene nanoribbons (ZSiNRs). The first one consists of hydrogen-terminated ZSiNR (ZSiNR-H) and Rx-terminated ZSiNR (ZSiNR-Rx), here, Rx = O, S, P. The rectification behavior can be observed for heterostructures consisting of ZSiNR-H and ZSiNR-O (ZSiNR-S). The second one can be fabricated with a ZSiNR-Rx central scatter region between two ZSiNR-H electrodes. The results show that this device could maintain its good spin filtering effect for ZSiNR-O model in parallel (P) and antiparallel (AP) spin configuration with large bias range. Then we further investigate the spin-dependent transport with various length of ZSiNR-O region, and find that better spin filtering effect (near 100% spin polarization) can be observed for longer ZSiNR-O region. ZSiNR-S model show analogous spin filtering effect. However, neither rectification behavior nor spin filtering effect arise for ZSiNR-P models.     

Spin-dependent transport induced by magnetization in zigzag graphene nanoribbons coupled to one-dimensional leads

We study spin transport in a zigzag graphene nanoribbon sample with two ferromagnetic strips deposited on the two sides of the ribbon. A tight-binding Hamiltonian was adopted to describe the sample connected to two one-dimensional leads. Our theoretical study shows that the resonance peaks of conductance for the spin-up and spin-down electrons are separated for the parallel configuration of the ferromagnetic strips, while they are not separated for the case of antiparallel configuration. This means that giant magnetoresistance can be produced at particular energies by altering the configurations of the ferromagnetic strips, and the device can be designed as a spin filter.     

Controllable Spin-Polarized Transport in a Three-Terminal Model

By means of the Keldysh Green's function method, we investigate the spin-polarized electron transport in a three-terminal device, which is composed of three normal metal leads and two serially-coupled quantum dots (QDs). The Rashba spin-orbit interaction (RSOI) is also considered in one of the QDs. We show that the spin-polarized charge current with arbitrary spin polarization can be obtained because of the quantum spin interference effect arising from the Rashba spin precession phase, and it can be modulated by the system parameters such as the applied external voltages, the RSOI strength, the QD levels, as well as the dot-lead coupling strengths. Moreover, a fully spin-polarized current or a pure spin current without any accompanying charge current can also be controlled to flow in the system. Our findings indicate that the proposed model can serve as an all-electrical spin device in spintronics field.     

Antiresonance induced spin-polarized current generation

According to the one-dimensional antiresonance effect (Wang X R, Wang Y and Sun Z Z 2003 Phys. Rev. B 65 193402), we propose a possible spin-polarized current generation device. Our proposed model consists of one chain and an impurity coupling to the chain. The energy level of the impurity can be occupied by an electron with a specific spin, and the electron with such a spin is blocked because of the antiresonance effect. Based on this phenomenon our model can generate the spin-polarized current flowing through the chain due to different polarization rates. On the other hand, the device can also be used to measure the generated spin accumulation. Our model is feasible with today's technology.     

Magnetic anisotropy and engineering of magnetic behavior of the edges in Co embedded graphene nanoribbons

Using first-principles calculations, we demonstrate the existence of anisotropic ferromagnetic interactions in Co embedded graphene nanoribbons (GNRs). Spin polarization of the edge states is found to alter significantly compared to the metal-free cases. Our findings can all be well-justified as the output of the interplay between the development of an induced spin polarization in the neighborhood of the Co atoms and the maintaining of the polarization picture of the Co-free GNR. Based on our results, we propose an efficient pathway for graphene-based spintronics applications.     

Spin-dependent transport characteristics of nanostructures based on armchair arsenene nanoribbons

By employing non-equilibrium Green's function combined with the spin-polarized density-functional theory, we investigate the spin-dependent electronic transport properties of armchair arsenene nanoribbons(a As NRs). Our results show that the spin-metal and spin-semiconductor properties can be observed in a As NRs with different widths. We also find that there is nearly 100% bipolar spin-filtering behavior in the a As NR-based device with antiparallel spin configuration. Moreover, rectifying behavior and giant magnetoresistance are found in the device. The corresponding physical analyses have been given.     

Spin-dependent transport properties of an armchair boron-phosphide nanoribbon embedded between two graphene nanoribbon electrodes

Using non-equilibrium Green׳s function and ab initio calculations we investigate structural, electronic, and transport properties of a junction consisting of armchair hexagonal boron phosphide nanoribbon (ABPNR) contacted by two semi-infinite electrodes composed of armchair graphene nanoribbons (AGNRs). We consider three different configurations including the pristine AGNR–BP–GNR and substitutions for Iron atoms, namely on phosphorus and boron atoms at one edge of the BP nanoribbon. The spin current polarization in all these cases is extracted for each structure and bias. Such hybrid system is found to exhibit not only significant spin-filter efficiency (SFE) but also tunable negative differential resistance (NDR).     

Microscopic model for superexchange interactions and photomagnetism in binuclear transition metal complexes

Recent experiments show that the superexchange interaction in molecular clusters containing transition metal ions A?=?Ni^II and B?=?W^V, Nb^IV or Mo^V in some cases is antiferromagnetic, contrary to the conventional superexchange rules. To understand this anomaly, we develop a quantum many-body model Hamiltonian and solve it exactly using a valence bond (VB) approach. We identify the various model parameters which control the ground state spin in different clusters of the A-B system. We present quantum phase diagrams that delineate the high and low-spin ground states in the parameter space. We fit the spin gap to a spin Hamiltonian and extract the effective exchange constant within the experimentally observed range, for reasonable parameter values. We also find a region of intermediate spin ground state in the parameter space, in clusters of larger size. The spin spectrum of the microscopic model cannot be reproduced by a simple Heisenberg exchange Hamiltonian. The above microscopic model is generic and can also be employed to explain photomagnetism in the MoCu₆ system. We solve the model for MoCu₆ and find that ground state is degenerate and is spanned by the S?=?0,?1,?2 and 3 manifolds with doubly occupied Mo site corresponding to Mo(IV) and singly occupied Cu sites corresponding to Cu(II) configurations. In each of these spin spaces, we observe that there exist charge-transfer (CT) states at ≈3?eV above the ground state which are dipole coupled to the ground state. The transition dipole in the S?=?3 manifold is the largest for the CT excitations. Coupled with the fact that the density of states of the S?=?3 manifold is sparse, compared to other spin manifolds, we expect that the S?=?3 CT excited state to be long-lived, thereby explaining the experimentally observed photomagnetism in the MoCu₆ system.     

Energy structure of a finite Haldane chain in Y2BaNi0.96Mg0.04O5 studied by high field electron spin resonance

This Letter presents the fine structure of energy levels for the edge states of a Haldane chain. In order to investigate the edge states, we have performed high field and multifrequency electron spin resonance (ESR) measurements of finite length S=1 antiferromagnetic chains in Y2BaNi0.96Mg0.04O5. Owing to the high spectral resolution by high fields and high frequencies, observed ESR signals can be separated into the contributions of the finite chains with various chain lengths. Our results clearly show that the edge spins actually interact with each other through the quantum spin chain and the interaction depends on the chain length N. This N dependence has been obtained experimentally for the first time, and shows that the correlation length xi in the real system is somewhat larger than that calculated by a simple Heisenberg model.     

Spin-induced forbidden evanescent states in III-V semiconductors

Within the band gap of a semiconductor no electronic propagating states are allowed, but there exist evanescent states which govern charge transport such as tunneling. In this Letter, we address the issue of their spin dependence in III-V semiconductors. Taking into account the spin-orbit interaction, we treat the problem using a k . p 14 x 14 Hamiltonian that we numerically compute for GaAs. Our results show that the removed spin degeneracy in the band gap can lead to giant energy splittings and induces forbidden zones in space where evanescent states are suppressed.     

Electronic transport of graphene nanoribbons within recursive Green’s function

In this work, we introduce a recursive Green’s function method for investigating electronic transport in a graphene nanoribbons (GNRs) quantum wire with armchair (AGNR) and zigzag (ZGNR) edges which attached to two semi-infinite square lattice leads. This model reduces numerical calculations time and enables us to use Green’s function method to investigate transport in a supperlattice device. Therefore, we consider AGNR and ZGNR devices attached to metallic semi-infinite square lattice leads, taking into account the effects of longitudinal and wide of the wire. Our calculations are based on the tight-binding model, which the recursive Green’s function method is used to solve inhomogeneous differential equations. We concentrate on the electrical conductance and current for various length and wide size of the wire. Our numerical results show that the transport properties are strongly affected by the quantum interference effect and the lead interface geometry to the device. By controlling the type of contact and wire geometry, this kind of system can explain the antiresonance states at the Fermi energy. Our results can serve as a base for developments in designing nano-electronic devices.     

Spin-current pump in silicene

We report a theoretical study of pumped spin currents in a silicene-based pump device, where two time-dependent staggered potentials are introduced through the perpendicular electric fields and a magnetic insulator is considered in between the two pumping potentials to magnetize the Dirac electrons. It is shown that giant spin currents can be generated in the pump device because the pumping can be optimal for each transport mode, the pumping current is quantized. By controlling the relevant parameters of the device, both pure spin currents and fully spin-polarized currents can be obtained.Our results may shed a new light on the generation of pumped spin currents in Dirac-electron systems.