DFT-NEGF study of transport properties and NDR behavior in fused furan and thiophene dimmers

The nonequilibrium Green's function approach in combination with density-functional theory is used to perform quantum mechanical calculations of the electron transport properties of furan and thiophene dimmers. Both the molecular systems have two S-linker and translated into the Gold junction with (1 1 1) surfaces. The studied molecular junctions at zero bias voltage are HOMO-based junctions and currents through these systems are driven by hole transport. The current–voltage characteristics of the both studied molecular junctions illustrate that negative differential resistance (NDR) feature is observed over the bias voltage of 2.0 V. Higher conductivity of fused furan dimmer and NDR character have been explained by the monitoring of the transmission resonance peak across the bias window against varying bias voltages.     

Negative differential resistance behaviour in N-doped crossed graphene nanoribbons

By using first-principles calculations and nonequilibrium Green’s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance (NDR) behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.     

First-principle study of the electronic transport properties of a new dumbbell-like carbon nanocomposite

Using a first-principle density functional theory and non-equilibrium Green's function formalism for quantum transport calculation, we have investigated the electronic transport properties of a new dumbbell-like carbon nanocomposite, in which one carbon nanotube segment is capped with two C₆₀ fullerenes. Our results show that the current–voltage curve reveals a highly nonlinear feature. A negative differential resistance (NDR) behavior is obtained at a very low bias, which is expected to be helpful for the development of low bias NDR-based molecular devices. Moreover, the carbon nanotube length and fullerene type can affect the NDR behavior strongly. The electronic transport is analyzed from the transmission spectra and the molecular projected self-consistent Hamiltonian states under different applied biases.     

Spin dependent electronic transport properties of zigzag black phosphorene nanojunctions induced by H,Li, O,Co asymmetric edge saturations

Two-dimensional (2D) material of few-layer black phosphorus (BP) has recently attracted extensive interest owing to its tunable band gap and high carrier mobility. We investigate the electronic transport properties of zigzag black phosphorene nanoribbons (ZBPNRs) with asymmetric H, Li, O and Co edge saturations by employing the density functional theory in combination with the non-equilibrium Green's function. The computational results forecast that different types of saturated atoms at both edge of ribbons mainly contribute to the electronic transport properties of molecular junctions. The metal edge saturation of Co atom is used to the one edge of ZBPNR which can induce an identical electronic transport property. Interestingly, the negative differential resistance (NDR) phenomena can be observed in our proposed ZBPNR junctions with an analysis of internal physical mechanism. Our theoretical results could support the possibility of potential applications to design 2D electronic devices based on the material of BP in future.     

Effective interactions in molecular dynamics simulations of lysozyme solutions

On the basis of ab-initio calculations, we predict the effect of conformation and molecule-electrode distance on transport properties of asymmetric molecular junctions for different electrode materials M (M = Au, Ag, Cu, and Pt). The asymmetry in these junctions is created by connecting one end of the biphenyl molecule to conjugated double thiol (model A) and single thiol (model B) groups, while the other end to Cu atom. A variety of phenomena viz. rectification, negative differential resistance (NDR), switching has been observed that can be controlled by tailoring the interface state properties through molecular conformation and molecule-electrode distance for various M. These properties are further analyzed by calculating transmission spectra, molecular orbitals, and orbital energy. It is found that Cu electrode shows significantly enhanced rectifying performance with change in torsion angles, as well as with increase in molecule-electrode distances than Au and Ag electrodes. Moreover, Pt electrode manifests distinctive multifunctional behavior combining switch, diode, and NDR. Thus, the Pt electrode is suggested to be a good potential candidate for a novel multifunctional electronic device. Our findings are compared with available experimental and theoretical results.     

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．     

Transport properties and mechanism of C60 coupled to carbon nanotube electrode

By applying non-equilibrium Green's functions in combination with density-functional theory, we investigate electronic transport properties of C₆₀ coupled to carbon nanotubes and Li electrodes. The results show that electronic transport properties of CNT-C₆₀-CNT and Li-C₆₀-Li systems are completely different. Nonlinear I-V characteristic, varistor-type behavior and negative differential resistance (NDR) phenomenon are observed when electrodes are carbon nanotubes. We discuss the mechanism of I-V characteristics of CNT-C₆₀-CNT systems in details. Our results suggest conductance, energy level of Frontier molecular orbitals, energy gap between HOMO and LUMO, the coupling between molecular orbitals and electrodes are all playing critical roles in electronic transport properties.     

金纳米线接触构型相关的双重负微分电阻与整流效应

运用第一性原理密度泛函理论(DFT)和非平衡格林函数(NEGF)方法, 研究了[111]Au纳米线与1, 4-二硫苯酚(DTB)构成的分子结的电子输运性质. 构建并优化不同的Au-DTB接触构型, 计算发现: 尖端顶位构型最利于电流输运; 非对称构型大多具有很好的整流特性(最大整流比为25.6); 部分结构出现双重负微分电阻(NDR)效应. 分析表明, 整流效应主要源于非对称接触构型两端S-Au键的稳定性差别; 尖端金原子与硫原子的耦合能级中, 近费米面的能级对低压区电子传输起主要作用; 电压增大, 离费米面较远的能级对输运起主导作用, DTB的本征能级也逐渐参与, 这一转变致使电流出现两峰一谷的双重NDR效应.     

Transport properties of boron-doped single-walled silicon carbide nanotubes

The doped boron (B) atom in silicon carbide nanotube (SiCNT) can substitute carbon or silicon atom, forming two different structures. The transport properties of both B-doped SiCNT structures are investigated by the method combined non-equilibrium Green’s function with density functional theory (DFT). As the bias ranging from 0.8 to 1.0 V, the negative differential resistance (NDR) effect occurs, which is derived from the great difficulty for electrons tunneling from one electrode to another with the increasing of localization of molecular orbital. The high similar transport properties of both B-doped SiCNT indicate that boron is a suitable impurity for fabricating nano-scale SiCNT electronic devices.     

Electronic transport properties of zigzag carbon- and boron-nitride-nanotube heterostructures

Using first-principles density functional theory and non-equilibrium Green's function formalism for quantum transport calculation, we have investigated the electronic transport properties of heteronanotubes by joining a zigzag (6,0) carbon nanotube and a zigzag (6,0) boron nitride nanotube with different atomic compositions and joint configurations. Our results show that the atomic composition and joint configuration affect strongly the electronic transport properties. Obvious negative differential resistance behavior and large rectifying behavior are obtained in the heterostructure with certain composition and joint configuration. Moreover, tube length and tube radius can affect strongly the observed NDR and rectifying behaviors. The observed negative differential resistance and rectifying behaviors are explained in terms of the evolution of the transmission spectrum with applied bias combined with molecular projected self-consistent Hamiltonian states analysis.     

Negative differential resistance in a carbon nanotube-based molecular junction

By applying non-equilibrium Green's function formalism combined with first-principles density functional theory, we have investigated the electronic transport properties of a carbon nanotube-based molecular junction with different terminations (H-, C- and N-). The results show that the different terminations at the carbon nanotube ends strongly affect the transport properties of the junction. The current through the N-terminated carbon nanotube junction is significant larger than that through the H- and C-terminated junctions at low biases. Moreover, negative differential resistance behaviors can be observed in the N-terminated carbon nanotube junction, whereas not in the other two cases.     

Spin-polarized transport properties of a pyridinium-based molecular spintronics device

By applying a first-principles approach based on non-equilibrium Green's functions combined with density functional theory, the transport properties of a pyridinium-based “radical-π-radical” molecular spintronics device are investigated. The obvious negative differential resistance (NDR) and spin current polarization (SCP) effect, and abnormal magnetoresistance (MR) are obtained. Orbital reconstruction is responsible for novel transport properties such as that the MR increases with bias and then decreases and that the NDR being present for both parallel and antiparallel magnetization configurations, which may have future applications in the field of molecular spintronics.     

Electronic transport for pristine and doped crossed graphene nanoribbon junctions with zigzag interfaces

Using the fully self-consistent non-equilibrium Green?s function (NEGF) method combined with density functional theory, we investigate numerically the electronic transport property for pristine and doped crossed graphene nanoribbon (GNR) junctions. It is demonstrated that in the case of zigzag interfaces, the I–V characteristics of the junction with or without doping always show semiconducting behavior, which is different from that in the case of armchair interfaces [Zhou, Liao, Zhou, Chen, Zhou, Eur. Phys. J. B 76 (2010) 421]. Interestingly, negative differential resistance (NDR) behavior can be clearly observed in a certain bias region for nitrogen-doped shoulder crossed junction. A mechanism for the NDR behavior is suggested.     

Contact position and width effect of graphene electrode on the electronic transport properties of dehydrobenzoannulenne molecule under bias

By applying nonequilibrium Green?s function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact positions are found to drastically turn the transport properties of these systems. The negative differential resistance (NDR) effect can be found when the ZGNRs electrodes are mirror symmetry under the xz midplane, and the mechanism of NDR has been explained. Moreover, parity limitation tunneling effect can be found in a certain symmetry two-probe system and it can completely destroy electron tunneling process. The present findings might be useful for the application of ZGNRs-based molecular devices.     

The effects of spin-filter and negative differential resistance on Fe-substituted zigzag graphene nanoribbons

Using the first-principle calculations, we investigate the spin-dependent transport properties of Fe-substituted zigzag graphene nanoribbons (ZGNRs). The substituted ZGNRs with single or double Fe atoms, distributing symmetrically or asymmetrically on both edges, are considered. Our results show Fe-substitution can significantly change electronic transport of ZGNRs, and the spin-filter effect and negative differential resistance (NDR) can be observed. We propose that the distribution of the electronic spin-states of ZGNRs can be modulated by the substituted Fe and results in the spin-polarization, and meanwhile the change of the delocalization of the frontier molecular orbitals at different bias may be responsible for the NDR behavior.     

Strong n-type molecule as low bias negative differential resistance device predicted by first-principles study

A first-principles study of the transport properties of two thiolated pentacenes sandwiching ethyl is performed. The thiolated pentacene molecule shows strong n-type characteristics when contact Ag lead because of low work function about metal Ag. A strong negative differential resistance (NDR) effect with large peak-to-valley ratio of 758% is present under low bias. Our investigations indicate that strong n- or p-type molecules can be used as low bias molecular NDR devices and that the molecular NDR effect based on molecular-level leaving not on molecular-level crossing has no hysteresis.     

Structure and electronic properties of a heterojunction between a single wall carbon nanotube and a TiC cluster

Atomic structures and electronic properties of heterojunctions of Ti-TiC and TiC-single wall carbon nanotube, Ti₄₈-Ti₁₉C₂₆ and Ti₁₉C₂₄-C₃₀, are studied by the first principles calculation based on the density functional theory. At the junctions, these substrates are smoothly connected with each other and keep their original structures and electronic properties. The structures of the junctions obtained in the present work give a realistic model to ab initio study for electronic transport properties through the junction of a carbon nanotube and an electrode.     

Negative differential resistance in ZnO coated peptide nanotube

We investigate the room temperature electronic transport properties of a zinc oxide (ZnO) coated peptide nanotube contacted with Au electrodes. Current–voltage (I–V) characteristics show asymmetric negative differential resistance (NDR) behavior along with current rectification. The NDR phenomenon is observed in both negative and positive voltage sweep scans, and found to be dependent on the scan rate and humidity. Our results suggest that the NDR is due to protonic conduction arising from water molecule redox reaction on the surface of ZnO coated peptide nanotubes rather than the conventional resonant tunneling mechanism.     

Carbon nanotube based magnetic tunnel junctions

Spin-coherent quantum transport in carbon nanotube magnetic tunnel junctions is investigated theoretically. A spin-valve effect is found for metallic, armchair tubes, with a magnetoconductance ratio ranging up to 20%. Because of the finite length of the nanotube junctions, transport is dominated by resonant transmission. The magnetic tunnel junctions are found to have distinctly different transport behavior depending on whether or not the length of the tubes is commensurate with a 3N+1 rule, with N the number of basic carbon repeat units along the nanotube length.     

Negative differential resistance in a molecular junction of carbon nanotube and benzene

We propose a novel molecular junction with single-walled carbon nanotubes as electrodes bridged by a benzene molecule, in which the electrodes are saturated by different terminations (C-, H- and N-). It is found that the different terminations at the carbon nanotube ends strongly affect the electronic transport properties of the junction. The current-voltage (I-V) curve of the N-terminated carbon nanotube junction shows a more striking nonlinear feature than that of the C- and H-terminated junctions at smal...