伦纳德琼斯薄膜材料导热系数的分子动力学研究

提出从微观的角度,借助计算机工具,将薄膜破坏发展的细节展现出来的分子动力学研究的思想。使得实验上难以观察的现象变得形象而便于理解。应用分子动力学理论,使用伦纳德琼斯势函数,采用预校正积分法和虚拟外力约束标定方法,模拟薄膜体系的传热系数受体系的密度、温度的影响,同时结合体系粒子的径向分布函数和长程分布函数分析了相应的系统结构特性。另外,采用不同的模拟尺寸获得了低维材料所特有的“高温尺寸效应”。结果显示,导热系数随密度的增加变大,随温度的上升而变大。这些数据现有测量手段是难以得到的,这类模拟可以为研究提供一些

纳米Mo膜的光学特性及最小连续膜厚研究

利用Lambda-900分光光度计，在波长为310～1250nm范围内测量了离子束溅射沉积不同厚度纳米Mo膜的反射率和透射率。选定波长为310nm，350nm，400nm，500nm，550nm，632nm，800nm，1200nm时对薄膜的反射率、透射率和吸收率随膜厚变化的关系进行了讨论。实验结果显示，纳米Mo膜的光学特性有明显的尺寸效应。提出将薄膜对光波长为550nm时的反射率和透射率随Mo膜厚度变化关系的交点对应的厚度作为特征厚度，该厚度可认为是纳米Mo膜生长从不连续膜进入连续膜的最小连续膜厚。利用

Tensile response of passivated films with climb-assisted dislocation glide

The tensile response of single crystal films passivated on two sides is analysed using climb enabled discrete dislocation plasticity. Plastic deformation is modelled through the motion of edge dislocations in an elastic solid with a lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and dislocation annihilation incorporated through a set of constitutive rules. The dislocation motion in the films is by glide-only or by climb-assisted glide whereas in the surface passivation layers dislocation motion occurs by glide-only and penalized by a friction stress. For realistic values of the friction stress, the size dependence of the flow strength of the oxidised films was mainly a geometrical effect resulting from the fact that the ratio of the oxide layer thickness to film thickness increases with decreasing film thickness. However, if the passivation layer was modelled as impenetrable, i.e. an infinite friction stress, the plastic hardening rate of the films increases with decreasing film thickness even for geometrically self-similar specimens. This size dependence is an intrinsic material size effect that occurs because the dislocation pile-up lengths become on the order of the film thickness. Counter-intuitively, the films have a higher flow strength when dislocation motion is driven by climb-assisted glide compared to the case when dislocation motion is glide-only. This occurs because dislocation climb breaks up the dislocation pile-ups that aid dislocations to penetrate the passivation layers. The results also show that the Bauschinger effect in passivated thin films is stronger when dislocation motion is climb-assisted compared to films wherein dislocation motion is by glide-only. © 2012 Elsevier Ltd.

Plane-strain discrete dislocation plasticity with climb-assisted glide motion of dislocations

A small-strain two-dimensional discrete dislocation plasticity (DDP) framework is developed wherein dislocation motion is caused by climb-assisted glide. The climb motion of the dislocations is assumed to be governed by a drag-type relation similar to the glide-only motion of dislocations: such a relation is valid when vacancy kinetics is either diffusion limited or sink limited. The DDP framework is employed to predict the effect of dislocation climb on the uniaxial tensile and pure bending response of single crystals. Under uniaxial tensile loading conditions, the ability of dislocations to bypass obstacles by climb results in a reduced dislocation density over a wide range of specimen sizes in the climb-assisted glide case compared to when dislocation motion is only by glide. A consequence is that, at least in a single slip situation, size effects due to dislocation starvation are reduced. By contrast, under pure bending loading conditions, the dislocation density is unaffected by dislocation climb as geometrically necessary dislocations (GNDs) dominate. However, climb enables the dislocations to arrange themselves into lower energy configurations which significantly reduces the predicted bending size effect as well as the amount of reverse plasticity observed during unloading. The results indicate that the intrinsic plasticity material length scale associated with GNDs is strongly affected by thermally activated processes and will be a function of temperature. © 2013 IOP Publishing Ltd.

Extreme sensitivity of graphene photoconductivity to environmental gases.

Graphene is a single layer of covalently bonded carbon atoms, which was discovered only 8 years ago and yet has already attracted intense research and commercial interest. Initial research focused on its remarkable electronic properties, such as the observation of massless Dirac fermions and the half-integer quantum Hall effect. Now graphene is finding application in touch-screen displays, as channels in high-frequency transistors and in graphene-based integrated circuits. The potential for using the unique properties of graphene in terahertz-frequency electronics is particularly exciting; however, initial experiments probing the terahertz-frequency response of graphene are only just emerging. Here we show that the photoconductivity of graphene at terahertz frequencies is dramatically altered by the adsorption of atmospheric gases, such as nitrogen and oxygen. Furthermore, we observe the signature of terahertz stimulated emission from gas-adsorbed graphene. Our findings highlight the importance of environmental conditions on the design and fabrication of high-speed, graphene-based devices.

Coagulation removal of melanoidins from biologically treated molasses wastewater using ferric chloride

The pigments (melanoidins) in molasses wastewater are refractory to conventional biological treatment. Ferric chloride was used as coagulant to remove color and chemical oxygen demand (COD) from molasses effluent. Using jar test procedure, main operating conditions such as pH and coagulant dosage were investigated. Under the optimum conditions, up to 86% and 96% of COD and color removal efficiencies were achieved. Residual turbidity in supernatant was less than 5 NTU and Fe3+ concentration was negligible because of effective destabilization and subsequent sedimentation. The results of high performance size exclusion chromatography (HPSEC) show that low molecular weight (MW) fraction of melanoidins is more reactive than high MW fraction and increase in the concentration of the lowest MW organic group is related to the capacity of charge neutralization. Aggregate size measurement reveals the size effect on the settleability of flocs formed, with larger flocs settling more rapidly. Charge neutralization and co-precipitation are proposed as predominant coagulation mechanism under the optimum conditions. (C) 2009 Elsevier B.V. All rights reserved.

Effects of GaN Capping on the Structural and the Optical Properties of InN Nanostructures Grown by Using MOCVD

InN nanostructures with and without GaN capping layers were grown by using metal-organic chemical vapor deposition. Morphological, structural, and optical properties were systematically studied by using atomic force microscopy, X-ray diffraction (XRD) and temperature-dependent photoluminescence (PL). XRD results show that an InGaN structure is formed for the sample with a GaN capping layer, which will reduce the quality and the IR PL emission of the InN. The lower emission peak at similar to 0.7 eV was theoretically fitted and assigned as the band edge emission of InN. Temperature-dependent PL shows a good quantum efficiency for the sample without a GaN capping layers; this corresponds to a lower density of dislocations and a small activation energy.

Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d(0) Semiconductors

The origin of ferromagnetism in d(0) semiconductors is studied using first-principles methods with ZnO as a prototype material. We show that the presence of spontaneous magnetization in nitrides and oxides with sufficient holes is an intrinsic property of these first-row d(0) semiconductors and can be attributed to the localized nature of the 2p states of O and N. We find that acceptor doping, especially doping at the anion site, can enhance the ferromagnetism with much smaller threshold hole concentrations. The quantum confinement effect also reduces the critical hole concentration to induce ferromagnetism in ZnO nanowires. The characteristic nonmonotonic spin couplings in these systems are explained in terms of the band coupling model.

Photoluminescence and transmission spectra of nanocrystalline GaAs1-xSbx embedded in silica films

The composite films of the nanocrystalline GaAs1-xSbx-SiO2 have been successfully deposited on glass and GaSb substrates by radio frequency magnetron co-sputtering. The 10K photoluminescence (PL) properties of the nanocrystalline GaAs1-xSbx indicated that the PL peaks of the GaAs1-xSbx nanocrystals follow the quantum confinement model very closely. Optical transmittance spectra showed that there is a large blue shift of optical absorption edge in nanocrystalline GaAs1-xSbx-SiO2 composite films, as compared with that of the corresponding bulk semiconductor, which is due to the quantum confinement effect.

Formation of GaAs/AlGaAs and InGaAs/GaAs nanorings by droplet molecular-beam epitaxy

GaAs/AlGaAs lattice-matched nanorings are formed on GaAs (100) substrates by droplet epitaxy. The crucial step in the formation of nanorings is annealing Ga droplets under As flux for proper time. The observed morphologic evolution of Ga droplets during annealing does not support the hypothesis that As atoms preferentially react with Ga around the periphery of the droplets, but somehow relates to a dewetting process similar to that of unstable films. Photoluminescene (PL) test results confirm the quantum-confinement effect of these GaAs nanorings. Using similar methods, we have fabricated InGaAs/GaAs lattice-mismatched rings. (c) 2005 American Institute of Physics.

Raman scattering and photoluminescence studies of Zn1-xMnxO nanowires via vapor phase growth

In this paper, we investigated the Raman scattering and photoluminescence of Zn1-xMnxO nanowires synthesized by the vapor phase growth. The changes of E-2(High) and A(1(LO)) phonon frequency in Raman spectra indicate that the tensile stress increases while the free carrier concentration decreases with the increase of manganese. The Raman spectra exited by the different lasers exhibit the quantum confinement effect of Zn1-xMnxO nanowires. The photoluminescence spectra reveal that the near band emission is affected by the content of manganese obviously. The values Of I-UV/G decrease distinctly with the manganese increase also demonstrate that more stress introduced with the more substitution of Mn for Zn.

Magnetic properties of tin-doped magnetite nanoparticles

Structural and magnetic characteristics of Fe3-xSnxO4 (x < 0.3) nanoparticles synthesized using the precipitation exchange method have been investigated by X-ray diffraction, transmission electron microscope, Mossbauer spectra, X-ray photoelectron spectroscopy and magnetization measurement. The mean particle dimension decreases from 8 to 6 nm, the lattice parameters enlarge, the saturation magnetization decreases, as well as the magnetization and the coercive field increase, with increasing tin-content. The paramagnetic property of the specimens indicates that the replacement of Fe3+ by Sn4+ on the octahedral sites of Fe3O4 causes a progressive lowering of the Curie temperature and the Curie temperatures of the materials are all lower than that of crystallite tin-doped magnetite. This striking debasing is due to the lessening of the grain size. This is the smallest size reported thus far for paramagnetic tin-doped magnetite particles. (c) 2006 Elsevier B.V. All rights reserved.

Hydrogenated p-type nanocrystalline silicon in amorphous silicon solar cells

A wide bandgap and highly conductive p-type hydrogenated nanocrystalline silicon (nc-Si:H) window layer was prepared with a conventional RF-PECVD system under large H dilution condition, moderate power density, high pressure and low substrate temperature. The optoelectrical and structural properties of this novel material have been investigated by Raman and UV-VIS transmission spectroscopy measurements indicating that these films are composed of nanocrystallites embedded in amorphous SiHx matrix and with a widened bandgap. The observed downshift of the optical phonon Raman spectra (514.4 cm(-1)) from crystalline Si peak (521 cm(-1)) and the widening of the bandgap indicate a quantum confinement effect from the Si nanocrystallites. By using this kind of p-layer, a-Si:H solar cells on bare stainless steel foil in nip sequence have been successfully prepared with a V c of 0.90 V, a fill factor of 0.70 and an efficiency of 9.0%, respectively. (c) 2006 Elsevier B.V. All rights reserved.

Study of persistent photoconductivity and subband electronic properties of the two-dimensional electron gas in modulation doped GaAs/AlGaAs structure

We obtained the high mobility Of mu(2K) = 1.78 x 10(6) cm(2)/V . s in Si-doped GaAs/AlGaAs two-dimensional electron gas (2DEG) structures. After the sample was illuminated by a light-emitting diode in magnetic fields up to 6 T at T = 2K, we did observe the persistent photoconductivity effect and the electron density increased obviously. The electronic properties of 2DEG have been studied by Quantum-Hall-effect and Shubnikov-de Haas (SdH) oscillation measurements. We found that the electron concentrations of two subbands increase simultaneity with the increasing total electron concentration, and the electron mobility also increases obviously after being illuminated. At the same time, we also found that the electronic quantum lifetime becomes shorter, and a theoretical explunation is given through the widths of integral quantum Hall plateaus.

Raman scattering of nanocrystalline silicon embedded in SiO2

Raman scattering of nanocrystalline silicon embedded in SiO2 matrix is systematically investigated. It is found that the Raman spectra can be well fitted by 5 Lorentzian lines in the Raman shift range of 100-600 cm(-1). The two-phonon scattering is also observed in the range of 600-1100 cm(-1) The experimental results indicate that the silicon crystallites in the films consist of nanocrystalline phase and amorphous phase; both can contribute to the Raman scattering. Besides the red-shift of the first order optical phonon modes with the decreasing size of silicon nanocrystallites, we have also found an enhancement effect on the second order Raman scattering, and the size effect on their Raman shift.