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-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 filtering in a nonuniform quantum wire with Rashba spin-orbit interaction

We investigate theoretically the spin-polarized electron transport for a wide-narrow-wide (WNW) quantum wire under the modulation of Rashba spin-orbit interaction (SOI). The influence of both the structure of the quantum wire and the interference between different pairs of subbands on the spin-polarized electron transport is taken into account simultaneously via the spin-resolved lattice Green function method. It is found that a very large vertical spin-polarized current can be generated by the SOI-induced effective magnetic field at the structure-induced Fano resonance even in the presence of strong disorder. Furthermore, the magnitude of the spin polarization can be tuned by the Rashba SOI strength and structural parameters. Those results may provide an effective way to design a spin filter device without containing any magnetic materials or applying a magnetic field.     

基于石墨烯电极的Co-Salophene分子器件的自旋输运

采用基于非平衡格林函数结合第一性原理的密度泛函理论的计算方法,研究了基于锯齿型石墨纳米带电极的Co-Salophene分子器件的自旋极化输运性质.计算结果表明,当左右电极为平行自旋结构时,自旋向上的电流明显大于自旋向下的电流,自旋向下的电流在[-1V,1V]偏压下接近零,分子器件表现出优异的自旋过滤效应.与此同时,在自旋向上电流中发现负微分电阻效应.当左右电极为反平行自旋结构时,器件表现出双自旋过滤和双自旋分子整流效应.除此之外,整个分子器件还表现出较高的巨磁阻效应.通过分析器件的自旋极化透射谱、局域态密度、电极的能带结构和分子自洽投影哈密顿量,详细解释该分子器件表现出众多特性的内在机理.研究结果对设计多功能分子器件具有重要的借鉴意义.     

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.     

Effects of Rashba spin–orbit coupling and a magnetic field on a polygonal quantum ring

Using standard quantum network method, we analytically investigate the effect of Rashba spin–orbit coupling (RSOC) and a magnetic field on the spin transport properties of a polygonal quantum ring. Using Landauer–Büttiker formula, we have found that the polarization direction and phase of transmitted electrons can be controlled by both the magnetic field and RSOC. A device to generate a spin-polarized conductance in a polygon with an arbitrary number of sides is discussed. This device would permit precise control of spin and selectively provide spin filtering for either spin up or spin down simply by interchanging the source and drain.     

A structurally-controllable spin filter in a δ-doped magnetically modulated semiconductor nanostructure with zero average magnetic field

We report on a theoretical investigation of spin-polarized transport in a δ-doped magnetically modulated semiconductor nanostructure, which can be experimentally realized by depositing a ferromagnetic stripe on the top of a semiconductor heterostructure and by using the atomic layer doping technique such as molecular beam epitaxy (MBE). It is shown that although such a nanostructure has a zero average magnetic filed, a sizable spin polarization exists due to the Zeeman splitting mechanism. It is also shown that the degree of spin polarization varies sensitively with the weight and/or position of the δ-doping. Therefore, one can conveniently tailor the behaviour of the spin-polarized electron by tuning the δ -doping, and such a device can be employed as a controllable spin filter for spintronics.     

Spin Caloritronic Transport of 1,3,5-Triphenylverdazyl Radical

We investigate theoretically the spin caloritronic transport properties of a stabie 1,3,5-triphenylverdazyl(TPV)radical sandwiched between Au electrodes through different connection fashions.Obvious spin Seebeck effect can be observed in the para-connection fashion.Furthermore,a pure spin current and a completely spin-polarized current can be realized by tuning the gate voltage.Furthermore,a 100% spin polarization without the need of gate voltage can be obtained in the meta-connection fashion.These results demonstrate that TPV radical is a promising material for spin caioritronic and spintronic applications.     

A tunable spatial spin splitter based on a spin–orbit-coupling modulated magnetic nanostructure

We investigate theoretically the spin-dependent Goos–Hänchen (GH) effect in a magnetic nanostructure modulated by spin–orbit coupling (SOC), which can be experimentally realized by depositing a ferromagnetic (FM) stripe and a Schottky-metal (SM) stripe on the top and bottom of an InAs/Al_xIn_1?xAs heterostructure, respectively. We consider two kinds of different SOCs (Rashba and Dresselhaus types), and calculate the GH shift and its spin polarization for the electrons across the device. Results show that the GH shift still is spin-polarized after including the SOC, and the behavior of the spin-polarized electrons can be manipulated by the Rashba and/or Dresselhaus SOC. These interesting properties provide an alternative scheme for spatially realizing spin injection into a semiconductor, and the magnetic nanostructure can be employed as a controllable spatial spin splitter for a spin-polarized source in spintronics.     

硼氮原子取代掺杂对分子器件负微分电阻效应的影响

利用基于非平衡格林函数和密度泛函理论相结合的第一性原理计算方法,研究了硼氮原子取代掺杂对三并苯分子电子输运性质的影响.计算结果表明,三并苯分子器件的电流在特定偏压区间内随电压的增加而减小呈现出负微分电阻效应,电流的峰谷之比高达5.12.用硼原子或者氮原子取代分子的中心原子后,器件0.8V以内的电流明显增加,但是负微分电阻效应减弱,相应的电流峰谷比分别降至3.83和3.61.分析认为,输运系数在特定偏压下的移动是器件负微分电阻效应的主要成因.核外电子数的差异导致硼氮原子掺杂取代可以使器件轨道及其透射峰分别向高能方向或者低能方向移动从而有效地调控了器件的低偏压下的电子传输能力和负微分电阻效应.     

Controlling spin off state by gas molecules adsorption on metal-phthalocyanine molecular junctions and its possibility of gas sensor

Employing Green's function (GF) technique in combination with spin-polarized density functional theory (DFT), we study the electronic structure and magnetic properties of metal phthalocyanine (MPc) (M?=?Mn, Fe, Co, Ni, Cu, Zn) with or without four different gas molecules (NO, CO, O₂ and NO₂) adsorbing on the M atom of MPc molecule. The corresponding stable adsorption structural configurations and transport properties of MPc molecular junctions are also investigated. Our results indicate that the magnetic moment of MPc for M?=?Mn, Fe and Co can be modified by the specific gas molecule adsorption, which is mainly ascribed to competitive relation of HOMO-LUMO Gap and Hund's rules. However, for M?=?Ni, Cu and Zn, it is difficult to detect gas molecule because the interaction of M atom and these gases is most of weak van der Waals interaction. Remarkably, the spin of MPc molecule can be switched to a magnetic off-state by specific gas absorption, giving rise to a potential application on controllable spintronic devices. In addition, CO, NO, O₂ and NO₂ gas molecules can be detected selectively by measuring spin filter efficiency of these MPc molecular junctions. On the basis of our results, MPc (M?=?Mn, Fe, Co) molecular junctions can be considered as a promising nanosensor device to detect individual gas molecules.     

含氮-空位缺陷锯齿状石墨烯纳米条带中负微分电阻和自旋过滤效应

采用第一性原理和非平衡格林函数方法,系统研究了含氮空位缺陷锯齿状石墨烯纳米条带的自旋极化输运特性．理论计算结果表明边界非对称的这类石墨纳米条带的基态具有铁磁性,由其构建的分子结中负微分电阻效应具有鲁棒性,是电极局域的态密度及依赖偏压的散射区-电极耦合作用结果．此外,在特定偏压区域还观察到几乎完美的自旋过滤效应．     

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.     

Spin-polarized transport in a δ-doped magnetic-barrier nanostructure

We theoretically investigate the electron spin transport properties through a δ-doped magnetic-barrier nanostructure, which can be realized experimentally by depositing two identical ferromagnetic stripes with the opposite in-plane magnetization on the top of a semiconductor heterostructure in parallel configuration and by using atomic layer doping technique. The δ-doping dependent transmission, conductance and spin polarization are calculated exactly by analytically solving Schrödinger equation of the spin electron. It is found that the electronic spin-polarized behavior in this device can be manipulated by changing the weight and/or the position of the δ-doping. Therefore, such a device can be used as a controllable spin filter, which may be helpful for spintronics applications.     

Spin-filtering and charge- and spin-switching effects in a quantum wire with periodically attached stubs

Spin-dependent electron transport in a periodically stubbed quantum wire in the presence of Rashba spin-orbit interaction (SOI) is studied via the nonequilibrium Green’s function (GF) method combined with the Landauer-Büttiker formalism. By comparing with a straight Rashba quantum wire, the magnitude of spin conductance can be enhanced obviously. In addition, the charge and spin switching can also be found in the considered system. The mechanism of these transport properties is revealed by analyzing the total charge density and spin-polarized density distributions in the stubbed quantum wire. Furthermore, periodic spin-density islands with high polarization are also found inside the stubs, owing to the interaction between the charge density islands and the Rashba SOI-induced effective magnetic field. These interesting findings may be useful in further understanding of the transport properties of low-dimensional systems and in devising an all-electrical multifunctional spintronic device based on the proposed structure.     

Spin-polarized transport in graphene nanoribbon superlattices

By the Green’s function method,we investigate spin transport properties of a zigzag graphene nanoribbon superlattice(ZGNS) under a ferromagnetic insulator and edge effect.The exchange splitting induced by the ferromagnetic insulator eliminates the spin degeneracy,which leads to spin-polarized transport in structure.Spin-dependent minibands and minigaps are exhibited in the conductance profile near the Fermi energy.The location and width of the miniband are associated with the geometry of the ZGNS.In the optimal structure,the spin-up and spin-down minibands can be separated completely near the Fermi energy.Therefore,a wide,perfect spin polarization with clear stepwise pattern is observed,i.e.,the perfect spin-polarized transport can be tuned from spin up to spin down by varying the electron energy.     

The defect impacts of zigzag SiC nanoribbons in the spin devices

In this work, electronic structures and spin transport characteristics of SiC zigzag nanoribbons with defects have been studied by spin-polarized first-principles calculations. It is found that the transport channel of the zigzag SiC nanoribbon device in parallel configurations is located in the edge of nanoribbons. The spin currents can be turned on or off by specific edge defects. As to the antiparallel configuration, all the SiC nanoribbon devices exhibit a perfect dual spin filtering effect, which is immune to the position of defects. By transmission spectra calculations, the corresponding mechanisms of these peculiar effects were explained. The results from this work might indicate a promising pathway for developing spin filters with SiC nanoribbons.     

Electrically controllable spin transport in bilayer graphene with Rashba spin-orbit interaction

We study the spin transport in bilayer graphene nanoribbons (BGNs) in the presence of Rashba spin-orbit interaction (SOI) and external gate voltages. It is found that the spin polarization can be significantly enhanced by the interlayer asymmetry or longitudinal mirror asymmetry produced by external gate voltages. Rashba SOI alone in BGNs can only generate current with spin polarization along the in-plane y direction, but the polarization components can be found along the x, y and z directions when a gate voltage is applied. High spin polarization with flexible orientation is obtained in the proposed device. Our findings shed new light on the generation of highly spin-polarized current in BGNs without external magnetic fields, which could have useful applications in spintronics device design.     

Ab initio calculation of transport properties in 1,3-diphenylpropynylidene based molecular device

Using an ab initio method based on non-equilibrium Green’s functions (NEGF) combined with density functional theory (DFT), a calculation of the transport properties of a single molecular junction based on 1,3-diphenylpropynylidene (PhC₃Ph) ‘radical-π-radical’ is performed. The obvious negative differential resistance (NDR), spin current polarisation (SCP) and dual-spin current rectification (SCR) effects in this device are obtained. The total current for magnetic parallel configuration (PC) is larger at first and then less than that for magnetic antiparallel configuration (APC) as the bias increases, which suggests the abnormal magnetoresistance (MR) effect and can be used as a molecular switch with two working voltages. The evolution of the spin-polarised transmission spectrums and the frontier molecular orbitals (MOs) with applied bias is used to explain the above interesting results. Our calculations may be helpful for designing multifunctional molecular spintronics devices in the future.     

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.