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.     

FeN3掺杂扶手椅型石墨烯纳米条带的极强电流极化和微分负导效应

本文运用第一性原理研究了FeN₃掺杂扶手椅型和锯齿型石墨烯纳米条带的电子结构和输运性质. 结果表明,FeN₃掺杂可导致两种类型的条带的能带结构发生显著变化,导致体系具有稳定的室温铁磁基态. 但是,只有扶手椅型条带具有明显的负微分电导和极强的电流极化效应(接近100%). 这是由于FeN₃掺杂引入孤立的两条自旋向下能级,导致极强的电流极化. 同时,它们与自旋向下的不同子能带的耦合强度完全不同,导致体系呈现出负微分电导行为. 结果说明,通过FeN₃掺杂扶手椅型石墨烯纳米条带也可用于制备自旋电子学器件.     

Negative differential resistance in a one-dimensional molecular wire with odd number of atoms

We have investigated the effects of electron-phonon coupling on the current-voltage characteristics of a one-dimensional molecular wire with odd number of atoms. The wire has been modelled using the Su-Schreiffer-Heeger (SSH) Hamiltonian and the current-voltage characteristics have been obtained using the Landauer’s formalism. In the presence of strong electron-lattice coupling, we find that there are regions of negative differential resistance (NDR) at some critical bias, due to the degeneracy in the energies of the frontier molecular orbitals. The presence of the applied bias and the electron-lattice coupling results in the delocalization of these low-lying molecular states leading to the NDR behaviour.     

Negative differential resistance in transport through organic molecules on silicon

Recent scanning tunneling microscopy studies of individual organic molecules on Si(001) reported negative differential resistance (NDR) above a critical applied field, observations explained by a resonant tunneling model proposed prior to the experiments. Here we use both density functional theory and a many-electron GW self-energy approach to quantitatively assess the viability of this mechanism in hybrid junctions with organic molecules on Si. For cyclopentene on p-type Si(001), the frontier energy levels are calculated to be independent of applied electric fields, ruling out the proposed mechanism for NDR. Guidelines for achieving NDR are developed and illustrated with two related molecules, aminocyclopentene and pyrroline.     

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.     

Electronic transport properties in benzene-based heterostructure: Effects of anchoring groups

Using density functional theory (DFT) combined with nonequilibrium Green?s functions (NEGF), the electronic transport properties of benzene-based heterostructure molecular devices have been investigated. We focus on the contact geometry between molecules and electrodes, and several different anchoring groups have been considered. The current–voltage characteristics were calculated for positive and negative bias voltages, and discussed in terms of transmission spectra, transferred charges, and molecular projected self-consistent Hamiltonian (MPSH) states. Our results show that the anchoring groups play a crucial role in determining the overall conductivity of the molecular devices. Negative differential resistance (NDR) and rectifying effect can be observed.     

B/N掺杂类直三角石墨烯纳米带器件引起的整流效应

基于密度泛函理论结合非平衡格林函数的方法, 研究了硼(氮)非对称掺杂类直三角石墨烯纳米带器件的电子输运性能. 计算结果表明: 单个硼或氮原子取代类直三角石墨烯纳米带顶点的碳原子后, 增强了体系的电导能力, 并且出现了新颖的整流效应. 分析表明: 这是由于硼氮掺杂类直三角石墨烯纳米带器件在正负偏压下分子能级的移动方向和前线分子轨道空间分布的不对称而产生的. 最重要的是, 当左右类直三角石墨烯纳米带的顶端原子同时被硼和氮掺杂后, 体系的整流效应显著增强, 而且出现负微分电阻效应.     

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.     

Modulation of rectification and negative differential resistance in graphene nanoribbon by nitrogen doping

By applying the nonequilibrium Green?s function formalism combined with density functional theory, we have investigated the electronic transport properties of two nitrogen-doped armchair graphene nanoribbon-based junctions M1 and M2. In the left part of M1 and M2, nitrogen atoms are doped at two edges of the nanoribbon. In the right part, nitrogen atoms are doped at one edge and at the center for M1 and M2, respectively. Obvious rectifying and negative differential resistance behaviors are found, which are strongly dependent on the doping position. The maximum rectification and peak-to-valley ratios are up to the order of 10⁴ in M2.     

Tuning the electronic transport properties for a trigonal graphene flake

By applying nonequilibrium Green?s functions in combination with density-functional theory, we have investigated the effects of two side groups, NH₂ and NO₂, on the electronic transport properties of the trigonal graphene flake. It has been found that the rectifying ratios (RR) and direction can be significantly tuned by the type and the attached positions of side groups. The NH₂ group shows an obvious electron-donating characteristic, whereas NO₂ group demonstrates a poorly electron-accepting behavior in these systems. The analysis on the spatial distribution and the energy level of frontier orbitals, transmission spectra, and electrostatic potential distribution give an inside view of the observed results.     

Influence of conformation on electron transport properties of oligophenyleneimine molecular wires

We propose molecular wires based on oligophenyleneimine (OPI) sandwiched between two gold electrodes. The electron transport properties of molecular wires attached to side groups are investigated using steady-state theoretical model and density functional theory by using GAUSSIAN 09 software. We investigate the influence of the side group and torsion angle on the electronic properties of molecular wires. We calculate the spatial distribution of the frontier orbitals, energy gap, transmission probability and the current rectifying ratio for OPI, OPI-pyridine, OPI-pyrazine, OPI-thiophene and OPI-thiazole. The transmission spectra change remarkably depending on the type of side group and torsion angle. The current rectifying ratio will increase by increasing the difference between torsion angles depending on the type of side group. That means the OPI-side group can be employed in molecular electronics.     

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.     

Resistive switching functional quantum-dot light-emitting diodes

This study demonstrates quantum-dot light-emitting diodes (QD-LEDs) with a function of resistive switching memory, capable of on/off operation at the same driving current depending on reset/set state. The QD-LEDs were fabricated by spin-coating process and experienced two different annealing conditions, which yielded defective or less-defective V₂O_5–x layer. One of the annealing conditions produced QD-LEDs with the unusual electrical behaviors of negative differential resistance (NDR), capacitance oscillation, and voltage–current hysteresis curves, signifying so-called resistive switching characteristics. X-ray and ultraviolet photoelectron spectroscopies were used to examine the chemical state of the differently annealed V₂O_5–x layers. The less stoichiometric V₂O_5–x layer was found to be responsible for the resistive switching behaviors of the NDR and the low and high resistance states (LRS and HRS, respectively). We discuss the LRS/HRS of V₂O_5–x for resistive switching in terms of a conductive filament effect, induced by microstructural changes caused by oxygen drift and vacancy annihilation processes in the high defect density V₂O_5–x layer.     

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.     

Comparison of resonant tunneling diodes grown on freestanding GaN substrates and sapphire substrates by plasma-assisted molecular-beam epitaxy

AlN/GaN resonant tunneling diodes (RTDs) were grown separately on freestanding GaN (FS-GaN) substrates and sapphire substrates by plasma-assisted molecular-beam epitaxy (PA-MBE). Room temperature negative differential resistance (NDR) was obtained under forward bias for the RTDs grown on FS-GaN substrates, with the peak current densities (J_p) of 175-700 kA/cm² and peak-to-valley current ratios (PVCRs) of 1.01-1.21. Two resonant peaks were also observed for some RTDs at room temperature. The effects of two types of substrates on epitaxy quality and device performance of GaN-based RTDs were firstly investigated systematically, showing that lower dislocation densities, flatter surface morphology, and steeper heterogeneous interfaces were the key factors to achieving NDR for RTDs.     

The effects of trap density on current bistability and negative differential resistance in organic bistable devices

Current bistable properties and negative differential resistance (NDR) behaviors of organic bistable devices (OBDs) with a single layer were simulated by using Shockley–Reed statistics for the trap population. The current–voltage (I–V) curves were calculated to investigate the effects of the trap density on the NDR characteristics of current bistabilities in the OBDs. The simulation results of the I–V curves showed that the current bistability and the NDR behavior of the OBDs were dominantly attributed to the trapped electrons in the organic layer. The NDR behavior of the I–V curve appeared with increasing trap density, and the increasing rate of the internal electric field caused by the trapped electrons became larger than that of the external electric field due to the applied voltage. This resulted in the appearance of NDR behavior in the I–V curves. These results can help improve understanding of the effects of the trap density on the current bistability and the origin of the NDR behavior in the I–V characteristic in OBDs.     

Multifunctionality for the nanojunction of a rotating p-phenylene vinylene molecule between graphene leads

With the multi-functional molecular device based on graphene nanoribbon being deeply studied in experiment, the zigzag-edged graphene device is still worth to investigate. Employing the ab-initio method, the spin transport properties have been studied for the nanojunctions consisting of a p-phenylene vinylene (PPV) molecule sandwiched between two-probe leads of zigzag-edged graphene nanoribbons (ZGNRs). A series of obvious electromagnetic transmission functionalities, including spin switching, negative differential resistance (NDR), dual spin-filtering, magnetoresistance and spin-diode behaviors, are numerically referred in the proposed molecular junction within spin parallel or antiparallel configurations. The performance of switching and double spin filtering can be explained by the transport spectra or total transmission pathways. Besides, the rectification effect is due to the asymmetry spatial distribution of the local density of states as well as the corresponding coupling between the PPV molecule and leads. It is expected that the designed models can be ideal candidate for future spintronic device.     

Obvious variation of rectification behaviors induced by isomeric anchoring groups for dipyrimidinyl–diphenyl molecular junctions

The rectifying properties modulated by isomeric anchoring groups of dipyrimidinyl–diphenyl co-oligomer diodes sandwiched between two gold electrodes are investigated using density functional theory combined with the nonequilibrium Green?s function method. Our results show that the rectifying behaviors of the co-oligomer diode are significantly modulated by isomeric substitution of anchoring groups. When the isomeride nitrile end group is replaced by the isocyanide one, for symmetric arrangement of electrodes, the rectifying direction shows obvious inversion for the isocyanide–diblock–thiol junction, and the rectification ratio is obviously enhanced for the thiol–diblock–isocyanide junction. The influence on rectification induced by asymmetric electrodes is also discussed. The analysis of the transmission spectra and the molecular projected self-consistent Hamiltonian under various external bias voltages gives inside mechanisms of the observed results.     

缠结高分子液体在管中挤出胀大动力学理论：一组新的增长和最终挤出胀大比方程

基于O-W-F本构方程和自由回复机制，从Poioeuille流出发建立了一种新的缠结高分子液体挤出胀大动力学理论，该理论能有效地预测高分子流体的动静态挤出胀大行为同高分子粘弹性参数和成型条件间的相关性. 基于稳态剪切量可分解为自由“回复线团”和“不可回复热耗”两部分事实，定义了一个稳态剪切下自由“回复线团”和“不可回复热耗”的配分函数和它们两者间分配指数上可回复和不可回复构象分数，从而在理论上得到了瞬时、推迟和最终三者可回复形变量和可回复线团量同配分函数、分配指数上可回复构象分数、分子粘弹性参数和成型条件     

Negative differential resistance and rectification effects in zigzag graphene nanoribbon heterojunctions: Induced by edge oxidation and symmetry concept

By applying non-equilibrium Green's functions (NEGF) in combination with tight-binding (TB) model, we investigate and compare the electronic transport properties of H-terminated zigzag graphene nanoribbon (H/ZGNR) and O-terminated ZGNR/H-terminated ZGNR (O/ZGNR–H/ZGNR) heterostructure under finite bias. Moreover, the effect of width and symmetry on the electronic transport properties of both models is also considered. The results reveal that asymmetric H/ZGNRs have linear I–V characteristics in whole bias range, but symmetric H-ZGNRs show negative differential resistance (NDR) behavior which is inversely proportional to the width of the H/ZGNR. It is also shown that the I–V characteristic of O/ZGNR–H/ZGNR heterostructure shows a rectification effect, whether the geometrical structure is symmetric or asymmetric. The fewer the number of zigzag chains, the bigger the rectification ratio. It should be mentioned that, the rectification ratios of symmetric heterostructures are much bigger than asymmetric one. Transmission spectrum, density of states (DOS), molecular projected self-consistent Hamiltonian (MPSH) and molecular eigenstates are analyzed subsequently to understand the electronic transport properties of these ZGNR devices. Our findings could be used in developing nanoscale rectifiers and NDR devices.