Electron Transport Properties of Two-Dimensional Si_1P_1 Molecular Junctions

We focus on two new 21） materials, i.e., monolayer and bilayer silicon phosphides （Sil P1）. Based on the elastic- scattering Green＇s function, the electronic-transport properties of two-dimensional monolayer and bilayer Au- Si1P1-Au molecular junctions are studied. It is found that their bandgaps are narrow （0.16eV for a monolayer molecular junction and 0.26 e V for a bilayer molecular junction）. Moreover, the calculated current-voltage char- acteristics indicate that the monolayer molecular junction provides constant output current （20 hA） over a wide voltage range, and the bilayer molecular junction provides higher current （42 hA）.

Electron Transport Properties of Two-Dimensional Monolayer Films from Au-P-Au to Au-Si-Au Molecular Junctions

We investigate the electronic-transport properties of two-dimensional monolayer films from Au-P-Au molecular junction to Au-Si-Au molecular junction using elastic scattering Green＇s function theory. In the process of replacing the P atoms with Si atoms every other line from the middle of monolayer blue phosphorus molecular structure, the substitution of Si atoms changes the properties of Au-P-Au molecular junction significantly. Interestingly, the current value has a symmetric change as a parabolic curve with the peak appearing in Au-Si_1P_1-Au molecular junction, which provides the most stable current of 15.00 nA in a wide voltage range of 0.70-2.70 V.Moreover, the current-voltage characteristics of the structures indicate that the steps tend to disappear revealing the property similar to metal when the Si atoms dominate the molecular junction.

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.

Effect of Chirality on the Electronic Transport Properties of the Thioxanthene-Based Molecular Switch

Based on the nonequilibrium Green function method and density functional theory calculations, we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular switch. The molecule comprises the switch which can exhibit different chiralities, that is, cis-form and trans-form by ultraviolet or visible irradiation. The results clearly reveal that the switching behaviors can be realized when the molecule converts between cis-form and trans-form. ~urthermore, the on-off ratio can be modulated by the chirality of the carbon nanotube electrodes. The maximum on-off ratio can reach 109 at 0.4 V for the armchair junction, suggesting potential applications of this type of junctions in future design of functional molecular devices.

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 （2007）]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.

Measurement accuracy analysis of the free carrier absorption determination of the electronic transport properties of silicon wafers

By, introducing the random and systematic errors in simulated data computed from conventional frequency-scan and laterally resolved modulated free carrier absorption theory models, we investigate the relative determination sensitivities of three electronic transport properties, namely, carrier lifetime carrier diffusivity and front surface recombination velocity of silicon wafers determined by frequency-scan and laterally resolved techniques. The phase and amplitude data with random errors as functions of the modulation frequency at zero pump-probe-beam separation or of the two-beam separation at four different modulation frequencies are simultaneously fitted to an appreciated carrier diffusion model to extract three transport parameters. The statistical results and fitted accuracies of the transport parameter determined by both techniques are theoretically analysed. Corresponding experimental results are carried out to compare to the simulated results. The simulated and experimental results show that the determination of the transport properties of silicon wafers by the laterally resolved technique are more accurate, as compared with that by the frequency-scan technique.

Electronic Transport Properties of Diblock Co-Oligomer Molecule Devices Sandwiched between Nitrogen Doping Armchair Graphene Nanoribbon Electrodes

We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.

Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular,Hooped,and Helical Derivatives

The novel linear, circular, hooped, and helical molecules based on oligo[8]thio- phene were theoretically studied for the applications of charge transfer devices. To investigate the influence of topology for oligo[8]thiophene derivatives, the geometry structures, frontier molecular orbital （FMO） energies, charge transport properties, and stability property were predicted by density functional theory methods. The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap, and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules. We have also studied the stability properties of the designed molecules, and oligo[8]thiophene derivatives are more stable tharJ the fused oligo[8]thiophene derivatives.

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.

Electronic transport properties of the armchair silicon carbide nanotube

The electronic transport properties of the armchair silicon carbide nanotube（SiCNT） are investigated by using the combined nonequilibrium Green＇s function method with density functional theory.In the equilibrium transmission spectrum of the nanotube,a transmission valley of about 2.12 eV is discovered around Fermi energy,which means that the nanotube is a wide band gap semiconductor and consistent with results of first principle calculations. More important,negative differential resistance is found in its current voltage characteristic.This phenomenon originates from the variation of density of states caused by applied bias voltage.These investigations are meaningful to modeling and simulation in silicon carbide nanotube electronic devices.

Thermochemical Nonequilibrium 2D Modeling of Nitrogen Inductively Coupled Plasma Flow

Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes（N-S） equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties（3rd AETP） were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.

Chemical vapor deposition growth and transport properties of MoS_(2)-2H thin layers using molybdenum and sulfur as precursors

This paper introduces a feasible process to achieve the molybdenum disulfide atomic layers using chemical vapor deposition(CVD) method,with molybdenum thin film and solid sulfur as precursors.And some improvements were made to reduce the amount of metastable MoS_(2)-3 R.The morphology of the acquired MoS_(2) layers,existing as triangular flakes or large-area continuous films,can be controlled by adjusting the synthesis time and reacting temperature.The characterization results show that the monolayer MoS_(2) flakes reveal a(002)-oriented growth on SiO_(2)/Si substrates,and its crystalline domain size is approximately 30 μm,and the thickness is 0.65 nm.Since the synthesis of MoS_(2)-3 R is restrained,the electronic transport properties of MoS_(2) with different layers were investigated,revealing that those properties equal with those of MoS_(2) samples prepared by exfoliation methods.

The effects of contact configurations on the rectification of dipyrimidinyl-diphenyl diblock molecular junctions

The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Diez-Perez et al. Nature Chem. 1 635 （2009）], are theoretically investigated using the fully self-consistent nonequilibrium Green＇s function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.

Rational Design of Star-shaped Molecules with Benzene Core and Naphthalimide Derivatives End Groups as Organic Light-emitting Materials

A series of star-shaped molecules with benzene core and naphthalimides derivatives end groups have been designed to explore their optical,electronic,and charge transport properties as charge transport and/or luminescent materials for organic light-emitting diodes（OLEDs）. The frontier molecular orbitals（FMOs） analysis has turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer（ICT）. The calculated results show that the optical and electronic properties of star-shaped molecules are affected by the substituent groups in N-position of 1,8-naphthalimide ring. Our results suggest that star-shaped molecules with n-butyl（1）,benzene（2）,thiophene（3）,thiophene S？,S？-dioxide（4）,benzo[c][1,2,5]thiadiazole（5）,and 2,7a-dihydrobenzo[d]thiazole（6） fragments are expected to be promising candidates for luminescent and electron transport materials for OLEDs. This study should be helpful in further theoretical investigations on such kind of systems and also to the experimental study for charge transport and/or luminescent materials for OLEDs.

Efficiency enhancement of fluorescent blue organic light-emitting diodes using doped hole transport and emissive layers

The electroluminescent characteristics of blue organic light-emitting diodes （BOLEDs） fabricated with doped charge carrier transport layers are analyzed. The fluorescent blue dopant BCzVBi is doped in an emissive layer, hole transport layer （HTL） and electron transport layer （ETL）, respectively, to optimize the probability of ex- citon generation in the BOLEDs. The luminance and luminous efficiency of BOLEDs made with BCzVBi-doped HTL and ETL increase by 22% and 17% from 11,683 cd/m2 at 8.5 V and 6.08 cd/A at 4.0 V to 14,264 cd/m2 at 8.5 V and 7.13 cd/A at 4.0 V while CIE coordinates of （0.15, 0.15） of both types of BOLEDs remained unchanged. The electron mobility of BCzVBi is estimated to be 1.02 × 10-5 cm2/Vs by TOF.

Magnetic and Electrical Behavior of MnTe_(1-x)Sb_x Alloys

The structure,specific heat,magnetic and electrical properties of MnTe1-xSbx（x=0,0.1,0.15,0.2 and 0.25） alloys have been investigated.The MnTe1-xSbx alloys crystallize in a hexagonal NiAs-type structure,and the impurity of MnSb phase appears when x≥0.15.The MnTe0.9Sb0.1 compound exhibits ferrimagnetic behavior with hysteresis loops even at 350 K,showing that the magnetic properties of MnTe compound are very sensitive to little compositional change.The ferromagnetism in the MnTe1-xSbx alloys with higher Sb contents may be attributed to the impurity of MnSb phase.Energy dispersive X-ray spectroscopy analysis on the MnTe0.9Sb0.1 compound indicates that Sb is very difficult to dope into the lattice of MnTe.So the anomaly of resistivity at 300 K of MnTe0.9Sb0.1 and the peak of specific heat around 304 K of all the alloys are thought to be related with the antiferromagnetic interactions of MnTe-based lattice.