Theoretical investigation on current–voltage characteristics in all-carbon molecular device with different contact geometries

Applying nonequilibrium Green's functions in combination with the first-principles density-functional theory, we investigate electronic transport properties of an all-carbon molecular device consisting of one phenalenyl molecule and two zigzag graphene nanoribbons. The results show that the electronic transport properties are strongly dependent on the contact geometry and device's currents can drop obviously when the connect sites change from second-nearest sites from the central atom of the molecule (S site) to third-nearest sites from the central atom of the molecule (T site). More importantly, the negative differential resistance behavior is only observed on the negative bias region when the molecule connects the graphene nanoribbons through two T sites.     

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.     

以石墨烯为电极的有机噻吩分子整流器的设计及电输运特性研究

传统硅基半导体器件受到了量子尺寸效应的限制,发展分子电子学器件有可能解决这一难题.本文提出了由石墨烯电极和有机噻吩分子相结合构造分子器件的思想,建构了"石墨烯-噻吩分子-石墨烯"结构的分子器件,并运用非平衡态格林函数结合密度泛函理论的方法研究了其电输运特性.系统地分析了电子给体"氨基"和电子受体"硝基"两种取代基的位置对有机噻吩分子电输运的影响.计算表明,有机噻吩二聚物被"氨基"和"硝基"取代后会产生明显的负微分电阻效应和整流效应.进一步对产生这些效应的物理机制进行分析,发现氨基的位置可以调整负微分电阻的强弱,硝基的位置可以改变整流的方向.     

The B-B′-U Hubbard model in the approximation of static fluctuations

Within the approximation of static fluctuations, the effect of allowing for electron transport from a given site to the second-nearest neighboring site on the energy spectrum of the two-sublattice two-dimensional Hubbard model and on the dependence of the magnetization on the system parameters is investigated. Fiz. Tverd. Tela (St. Petersburg) 41, 951–956 (June 1999)     

Effects of contact atomic structure on the electron transport of pyridine-substituted dithienylethene optical molecular switch

By applying nonequilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the effects of contact atomic structure on the electron transport of pyridine-substituted dithienylethene optical molecules with open- and closed-ring forms. The motivation for this study is the variable situations that may arise in break junction experiments. Three kinds of molecule-metal interface conformations including the hollow, bridge and top sites are studied. Theoretical results show that the conductance of the closed-ring is always larger than that of open-ring for all three connecting sites. When the molecule is located at the hollow site, this will lead to negative differential resistance under applied bias, while it cannot be found in the bridge and top sites.     

退火对熔石英表面损伤修复点损伤增长的影响

研究不同参数退火处理的熔石英表面损伤修复点再次损伤及损伤增长时的形貌和损伤增长率的差异, 同时与未退火的基底及修复点的损伤增长行为对比. 结果表明: 未退火的修复点再次损伤后, 损伤点周围的裂纹会在应力的作用下继续扩展, 导致更加严重、尺寸更大的损伤点; 当退火处理将修复点周围应力导致的光程差控制在25 nm左右时, 虽损伤增长速率较快, 但可有效抑制裂纹扩展. 同时研究结果也表明只要退火过程能将修复点周围应力导致的光程差控制在10 nm以下, 其损伤增长率与基底的损伤增长率没有明显差异, 从而可以有效控制修复点的损伤增长速率. 研究结果可为分析应力对修复点损伤增长的影响、指导退火参数的优化提供参考.     

Switching and memory effects governed by the hopping mechanism of charge carrier transfer in composite films based on conducting polymers and inorganic nanoparticles

The switching and memory effects in composite films based on conducting polymers [poly(phenylenevinylene), thiophene, and carbazole derivatives] and inorganic nanoparticles (ZnO, Si) are investigated. It is established that the introduction of inorganic nanoparticles (ZnO, Si) exhibiting strong acceptor properties into polymer materials leads to the appearance of memory effects, which manifest themselves in the transition of the polymer from a low-conductivity state to a high-conductivity state. For a number of composites, this transition is accompanied by the formation of a region with a negative differential resistance and a hysteresis in the current-voltage characteristics. It is demonstrated that the observed effects are determined by the mechanism of charge carrier transfer in the composite. In particular, the main mechanism of transport in films based on thiophene derivatives is associated with electrical conduction due to the tunneling of charge carriers between conducting regions embedded in a nonconducting matrix, whereas the dominant mechanism of transport in “polymer-semiconductor nanoparticle” composite films is hopping conduction, which is responsible for the effects observed in these objects.     

Off-site trimer superfluid on a one-dimensional optical lattice

The Bose-Hubbard model with an effective off-site three-body tunneling,characterized by jumps towards one another,between one atom on a site and a pair atoms on the neighborhood site,is studied systematically on a one-dimensional(1D) lattice,by using the density matrix renormalization group method.The off-site trimer superfluid,condensing at momentum k = 0,emerges in the softcore Bose-Hubbard model but it disappears in the hardcore Bose-Hubbard model.Our results numerically verify that the off-site trimer superfluid phase derived in the momentum space from[Phys.Rev.A81,011601(R)(2010)]is stable in the thermodynamic limit.The off-site trimer superfluid phase,the partially off-site trimer superfluid phase and the Mott insulator phase are found,as well as interesting phase transitions,such as the continuous or first-order phase transition from the trimer superfluid phase to the Mott insulator phase.Our results are helpful in realizing this novel off-site trimer superfluid phase by cold atom experiments.     

The dimer sputtering mechanism of Cu(001) at low bombarding energy

The emission of dimers during bombardment of a Cu(001) surface by Cu atoms of 300 and 1000eV energy is studied. A molecular dynamics simulation method based on many-body potentials is employed. At 300eV bombarding energy, around 81% of the sputtered dimers originate from second-nearest neighbor sites. 58% of these are ejected in a collision sequence correlated by the projectile. These dimers lead to a second maximum in the kinetic energy distribution of emitted dimers at around 8eV, besides a maximum at 4eV. Only the latter is found at 1000eV bombarding energy. As in this case mostly next-neighbor surface atoms are sputtered, the specific emission mechanism found at 300eV is irrelevant. Finally, we show that the direction of the angular momentum of sputtered dimers is correlated with the original surface site of the dimers.     

Si tight-binding parameters from genetic algorithm fitting

Quantum mechanical simulations of carrier transport in Si require an accurate model of the complicated Si bandstructure. Tight-binding models are an attractive method of choice since they bear the full electronic structure symmetry within them and can discretize a realistic device on an atomic scale. However, tight-binding models are not simple to parameterize and characterize. This work addresses two issues: (1) the need for an automated fitting procedure that maps tight-binding orbital interaction energies to physical observables such as effective masses and band edges, and (2) the capabilities and accuracy of the nearest and second-nearest neighbor tight-binding sp3s* models with respect to carrier transport in indirect bandgap materials. A genetic algorithm approach is used to fit orbital interaction energies of these tight-binding models in a nine- and 20-dimensional global optimization problem for Si. A second-nearest neighbor sp3s* parameter set that fits all relevant conduction and valence band properties with a high degree of accuracy is presented. No such global fit was found for the nearest neighbor sp3s* model and two sets, one heavily weighed for electron properties and the other for hole properties, are presented. Bandstructure properties relevant for electron and hole transport in Si derived from these three sets are compared with the seminal Vogl et al. [Journal of the Physics and Chemistry of Solids 44, 365 (1983)] parameters.     

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.     

Electrochemical characteristics of the dimercaptan-poly(ethylene oxide) grafted polyaniline electrodes

The electrochemical and transport properties of the 2,5-dimercapto-1,3,4-thiadiazole (DMcT)/poly(ethylene oxide) (PEO) grafted polyaniline electrodes and the DMcT/polyaniline electrode interfaced with the poly(acrylonitrile) (PAN) based solid-polymer-electrolyte (SPE) containing lithium perchlorate and ethylene carbonate were studied. Compared with the electrochemical and transport properties of the DMcT/polyaniline electrode, the capacitance and voltammetric current density, obtained by cyclic voltammetry, were increased for the electrode with low grafted polyaniline (less than 3 mol. %), while decreased when the applied copolymers were highly grafted ones. The charge transfer resistance obtained from impedance measurements was much smaller in the DMcT/PEO grafted polyaniline electrode than that in the DMcT/polyaniline electrode, and more pronounced reduction of charge transfer resistance was observed for the electrode with low grafted polyaniline. The diffusion coefficient of lithium cation in the electrode was increased when the PEO grafted polyaniline was used as an electrode material, however, the increase of the diffusion coefficient was less significant at higher graft degrees. All these changes in electrochemical and transport characteristics by the employment of PEO chains upon polyaniline backbones were attributed to the enhancement of lithium ion solvation and enlarged free volume in the electrode.     

Studies of intermolecular interactions by matrix isolation vibrational spectroscopy and normal coordinate analysis: Self-association of hydrogen cyanide

A detailed study of the infrared spectra of hydrogen and deuterium cyanide in noble gas, nitrogen and carbon monoxide matrices at 4 K and 20 K has enabled the bands observed to be assigned to monomer, dimer, trimer, tetramer and higher multimer species. Force constants calculated for the linear dimer are used to predict the spectrum of the trimer. The nature of the trapping sites occupied by the monomer and linear dimer, and the structure and trapping site of a second type of dimer observed only in argon matrices, are discussed.     

CO2激光局域辐照对熔石英损伤特性的影响

研究了CO₂激光局域辐照对熔石英损伤特性的影响, 发现当辐照中心温度较低时(1139 K), 辐照对损伤阈值没有明显影响, 但辐照中心温度较高时(1638 K), 辐照对损伤阈值有明显的影响, 损伤阈值随距离辐照中心间距的增大而减小, 在残余应力产生光程差最大处附近, 损伤阈值降到最小, 随着与辐照中心间距的进一步增加, 损伤阈值略有上升. 对导致此现象的原因做了分析. 由于残余应力的存在, 在辐照中心发生再损伤产生的裂纹后, 裂纹先沿径向扩展, 在残余应力产生光程差最大处附近, 裂纹转而向切向扩展, 这可能与径向和环向张应力随半径的变化有关. 在采用热处理炉退火消除残余应力时, 必须注意元件的洁净处理, 否则退火会出现析晶现象, 对损伤阈值和透射率造成不良影响. 关键词： 2激光局域辐照')" href="#">CO₂激光局域辐照 熔石英 损伤特性     

Collective multivortex states in periodic arrays of traps

We examine the vortex states in a 2D superconductor interacting with a square array of pinning sites. As a function of increasing pinning size or strength we find a series of novel phases including multivortex and composite superlattice states such as aligned dimer and trimer configurations at individual pinning sites. Interactions of the vortices give rise to an orientational ordering of the internal vortex structures in each pinning site. We also show that these vortex states can give rise to a multistage melting behavior.     

Au-Ni弱铁磁合金的自发磁矩和居里点

x=0.42—0.55的Au_1-xNi_x晶态合金是从液态直接淬火到室温,测量低温下这些合金的磁化曲线(2—70kOe),得到在温度1.5K下的自发磁矩值,并用Arrott-Noakes图线方法确定居里点。首先用Perrier等人提出的最近邻模型计算平均磁矩,和实验结果进行了比较。并提出最及次近邻模型,即考虑到次近邻的影响,假设一个Ni原子的最、次近邻18个原子有11个以上是Ni原子,它就具有和纯Ni一样的磁矩(0.606μ_B),否则磁矩为零,由此模型计算的平均磁矩值和实验结果比较符合。本文还对合金中自旋集团(spincluster)的存在和自旅集团之间的相互作用作了讨论,给出了表示自旋集团之间铁磁相互作用的平均内场μ_BH/k_B的值。 关键词：     

乙烯和乙炔基在Ni(110)表面上吸附结构的研究

采用平面波赝势方法，利用基于从头计算的软件包，对乙烯和乙炔基在Ni(110)表面上吸附的问题进行了计算. 在低覆盖度时，孤立的乙烯分子的吸附能比密集时高，乙烯分子的C-C 轴大致沿衬底的Ni原子链方向(即沿［110］晶向)，C-C轴与衬底Ni(110)表面有12°的倾斜角，乙烯分子的C—C键的键长为 0.147nm. 乙烯分子中接近顶位的C原子与衬底中距离最近的Ni原子为0.199nm. 在高覆盖度时，乙烯分子在Ni(110)表面上形成c(2×4)再构，每个表面二维元胞中有两个乙烯分子，每个乙烯分子的吸附位置与低覆盖度时相似，而C—C键长比低覆盖度时要短. 乙炔基是乙烯在Ni(110)表面上分解的产物. 关于乙炔基的计算结果表明：乙炔基的两个C原子的间距为0.131nm，比乙烯分子中C原子的间距更短. 与乙烯分子相比，乙炔基的吸附位置更靠近顶位. H原子与吸附在顶位上的C原子相连接，C—H键也大致沿衬底的Ni原子链方向，与Ni表面呈45°的倾斜角. 关键词： 乙烯和乙炔基 平面波赝势方法 吸附几何结构     

Negative Differential Resistance and Other Features of Spin-Dependent Electron Transport in Double-Barrier Hybrid Superconductor–Ferromagnetic Metal–Normal Metal Structures

Spin-dependent electronic transport is theoretically investigated for double-barrier hybrid structures S–IF–F–IF–N and S–IF–N–IF–N, where S is a superconductor; F and N are ferromagnetic and normal metals, respectively; and IF is the spin-active barrier. It is shown that in the case of strong superconducting proximity effect and sufficiently thin F layers, the differential resistance of such structures can become negative at some voltages, and the voltage dependence of the current can have an N-shaped form. Characteristic feature of the differential resistance is its asymmetric dependence on voltage, which is most clearly manifested at strong polarization of at least one of the barriers. The influence of impurity spin–orbit scattering processes in the N-layer located between the barriers is investigated. The study was carried out for the case of diffusion electron transport.     

表面Al膜污染物诱导熔石英表面损伤特性

在熔石英表面人工溅射一层Al膜污染物,分别测试污染前后熔石英基片在355 nm波长激光辐照下的损伤阈值,并采用透射式光热透镜技术、椭偏仪和光学显微镜研究了污染物Al膜的热吸收、厚度以及激光辐照前后熔石英的损伤形貌。用355 nm波长的脉冲激光分别辐照位于污染的熔石英和洁净的熔石英前后表面的损伤点,并用显微镜在线采集损伤增长图样,测试损伤点面积。实验表明:熔石英前表面的金属Al膜污染物导致基片损伤阈值的下降约30%,后表面的污染物导致基片下降约15%,位于熔石英样片后表面损伤点面积随激光辐照次数呈指数增长,而位于前表面的损伤点面积与激光脉冲辐照次数呈线性增长关系;带有污染的熔石英样片的增长因子比洁净的熔石英样片的增长因子高30%。     

The comparative study in transport properties of furan, thiophene and selenophene dithiols in nano electronic

The electron transport properties of furan, thiophene and selenophene dithiols based molecular wires through two electrodic systems using non-equilibrium Green’s functions technique (NEGF) are investigated. The electron transport of the above systems is systematically studied by analysis of transmission function, density of states, current–voltage characteristics, and conductance of the systems. The maximum current is occurred at the vicinity of 2.0 V and the values are 90.37, 98.82 and 100.31 μA for furan, thiophene and selenophene dithiols, respectively. These results can be attributed to the molecular projected self consistent Hamiltonian (MPSH) of two electrodic systems with different molecules at different bias voltage and also to quality of resonance of π electrons of heterocyclic ring. We can foresee that the furan, thiophene, and selenophene dithiols can be applied at electronic devices because of switching the high and low current.