Evaluating the effect of different test parameters on the tensile mechanical properties of single crystal silver nanowires using molecular dynamics simulation

Nanowires show amazing mechanical properties with respect to their bulk counterpart owing to their very high specific surface and/or interface area and, thus, are widely studied among several researchers. But it is difficult to study the mechanical properties of nanowires at atomistic level, and computational tools provide the required solution. Molecular dynamics simulation studies were carried out in this work to evaluate the mechanical properties of single crystal silver nanowire subjected to tensile deformation under varying wire diameter (4–14 nm), test temperature (100–500 K), and strain velocity (1–6 Å/ps). The simulation were carried out in analogous to real experiment, and the engineering stress and strain were calculated from the simulation result of load and displacement data. The mechanical properties like yield strength and Young’s modulus were calculated from the engineering stress-strain curve. The effect of different test parameters like wire diameter, equilibration temperature, and strain velocity on the mechanical properties were also thoroughly investigated. The result shows that single crystal silver nanowire shows excellent mechanical properties and, thus, can be used as a reinforcing agent to develop ultra-high strength advanced materials for defense and aerospace applications.     

Dynamic Tensile Behavior and Fracture Mechanism of Polymer Composites Embedded with Tetraneedle-Shaped ZnO Nanowhiskers

Dynamic tensile properties of glass-fiber polymer composites embedded with ZnO nanowhiskers are investigated by a split Hopkinson tensile bar. The stress-strain curves, ultimate strength, failure strain and elastic modulus are obtained and the failure mechanism of the composites is investigated by the macroscopic and microscopic observation of fractured specimens. The strain rate effect on the mechanical behavior is discussed and a constitutive model is derived by simulating the experimental data. The experimental results show that the materials have an obvious non-linear constitutive relation and strain rate strengthening effect. The composites with ZnO nanowhiskers under dynamic loading have various failure modes and better mechanical properties.     

Raman spectroscopy to probe residual stress in ZnO nanowire

Raman spectroscopic studies are performed to probe the stress along the length of a bent ZnO nanowire. The zone‐centre E₂^high optical phonon shows a systematic red shift as the junction point of the two arms of the nanowire is approached. The mechanism of the red shift is discussed on the basis of the tensile strain. From the red shift of the phonon peak position, the strain at different regions on the nanowire is estimated. Stress in the bent nanowire is also investigated using photoluminescence (PL) spectroscopy. Results of both Raman and PL study confirm that the bent nanowire is under tensile strain. Copyright © 2011 John Wiley & Sons, Ltd.     

单晶钨纳米线拉伸变形机理的分子动力学研究

利用分子动力学方法, 对本课题组率先采用金属催化的气相合成法制备出的高纯度单晶钨纳米线进行拉伸变形数值模拟, 通过分析拉伸应力-应变全曲线及其微观变形结构, 揭示出单晶钨纳米线的拉伸变形特征及微观破坏机理. 结果表明: 单晶钨纳米线的应力-应变全曲线可分为弹性阶段、损伤阶段、相变阶段、强化阶段、 破坏阶段等五个阶段, 其中相变是单晶钨纳米线材料强化的重要原因; 首次应力突降是由于局部原子产生了位错、孪生等不可逆变化所致; 第二次应力突降是发生相变的材料得到强化后, 当局部原子再次产生位错导致原子晶格结构彻底破坏而形成裂口、且裂口不断发展成颈缩区时, 材料最终失去承载能力而断裂. 计算模拟得到的单晶钨纳米线弹性模量值与实测值符合较好. 关键词： 分子动力学 应力应变曲线 微观机理 单晶钨纳米线     

Growth and characterization of type-II ZnO/ZnTe core-shell nanowire arrays for solar cell applications

Large area, well-aligned type-II ZnO/ZnTe core-shell nanowire arrays have been fabricated on an a-plane sapphire substrate. The ZnO nanowires were grown in a furnace by chemical vapor deposition with gold as catalyst and then were coated with a ZnTe shell on the ZnO nanowires surface by a metal-organic chemical deposition chamber. The morphology and size distribution of the ZnO/ZnTe core-shell nanowire arrays were studied by scanning electron microscopy (SEM) and the crystal structure was examined by x-ray diffraction (XRD). Transmission measurement was used to study the optical properties of the core-shell nanowires. The results indicated that the ZnO/ZnTe core-shell nanowire arrays have good crystalline quality. In addition, it was found that the nanowire arrays have good light absorption characteristics and these properties make it suitable for making photovoltaic devices.     

亚波长尺度下混合等离子泄漏模式激光

由于光存在衍射极限,因此传统方法不能实现亚波长尺度下的激光激射.为了打破这一衍射极限,本文设计了金属-介电层-半导体堆叠结构来实现深亚波长尺度下的激光激射,并讨论了相关结构对模式传播的影响.结构设计上,采用低介电常数金属银作为衬底、10?nm厚的LiF作为介电层、具有六边形截面的半导体纳米线ZnO作为高介电常数层,采用...     

聚苯胺/ZnO纳米线薄膜材料作为发光层的柔性光电器件 及其发光机理

综合氧化锌纳米线(ZnO NWs)的光学活性与聚苯胺(PANI)的空穴传输特性,设计并制备了一种聚合物/ZnO纳米线电致发光材料,并对其发光特性进行了研究。通过高分子络合软模板法,将有序的单晶ZnO NWs均匀生长在覆有铟锡氧化物(ITO)涂层的柔性聚乙烯对苯二甲酸乙二醇酯(PET)衬底上并嵌入PANI薄膜,获得了电致发光薄膜材料和有机/无机异质结实验器件ITO/(ZnO NWs-PANI)。有机/无机异质结器件电致发光可调,在相对低的开启电压下呈现室温蓝紫外发光,并且ZnO NWs表面覆盖PANI增加了蓝紫外发光的强度和稳定性;而无PANI的ZnO NWs阵列具有450 nm处的缺陷发射峰,这可能是电子从扩展态锌间隙Zn_i到价带的跃迁引起的。这些结果表明,基于PANI/ZnO纳米线的复合材料在柔性光电器件方面的应用极具潜力。     

第一性原理研究[112]硅锗异质结纳米线的电子结构与光学性质

基于密度泛函理论体系下的广义梯度近似,本文利用第一性原理方法着重研究了[112]晶向硅锗异质结纳米线的电子结构与光学性质.能带结构计算表明:随着锗原子数的增加,[112]晶向硅锗纳米线的带隙逐渐减小;对Si_(36)Ge_(24)H_(32)纳米线施加单轴应变,其能量带隙随拉应变的增加而单调减小.光学性质计算则表明:随着锗原子数的增加,[112]硅锗纳米线介电函数的峰位和吸收谱的吸收边均向低能量区移动;而随着拉应变的增大,吸收系数峰值呈现出逐渐减小的趋势,且峰位不断向低能量区移动,上述结果说明锗原子数的增加与施加拉应变均导致[112]硅锗纳米线的吸收谱产生红移.本文的研究为硅锗异质结纳米线光电器件研究与设计提供一定的理论参考.     

Synthesis of ZnO nanowires on aluminum flake by aqueous method

ZnO nanowires are grown on aluminum flake at low temperature by using a simple aqueous solution method. X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and Transmission Electron Microscope (TEM) are applied to determine the as-grown ZnO nanowires morphology and crystal structures. The results show that the ZnO nanowires have wurtzite structure, and the diameter and length of the nanowire are 30 nm and more than 1.5 μm, respectively. Photoluminescence spectroscopy (PL) and Raman spectrum reveal the nanowires have good optical properties with low tensile stress. Meanwhile, photoelectrochemical cell (PEC) study verifies that ZnO nanowires as photoanodes are relatively stable in the photo-oxidation process, which could be a promising technique for practical applications.     

Effect of strain on the structural and optical properties of Cu-N co-doped ZnO thin films

Polycrystalline ZnO thin films co-doped with Cu and N have been obtained by chemical bath deposition. Introduction of Cu and N causes the change of strained stress in ZnO films, which subsequently affects the structural and optical properties. The dependence of structural and optical properties of the ZnO films on lattice strained stress is investigated by XRD measurement, SEM, PL spectrum, optical reflection and Raman spectrum. The result of photoluminescence of Cu-N co-doped ZnO films indicates that the UV emission peaks shift slightly towards higher energy side with decrease in tensile strain and vise versa. The blue-shift of the absorption edge and up-shift of E2 (high) mode of the films can be observed in the optical reflection and Raman spectra.     

硅薄膜太阳电池表面纳米线阵列光学设计

陷光结构的优化是增加硅薄膜太阳电池光吸收进而提高其效率的关键技术之一. 以硅纳米线阵列为代表的光子晶体微纳陷光结构具有突破传统陷光结构Yablonovith极限的巨大潜力. 通常硅纳米线阵列可以用作太阳电池的增透减反层、轴向p-n结、径向p-n结. 针对以上三种应用, 本文运用有限时域差分(FDTD)法系统研究了硅纳米线阵列在 300-1100 nm 波段的光学特性. 结果表明, 当硅纳米线作为太阳电池的减反层时, 周期P=300 nm, 高度H=1.5 μm, 填充率(FR)为0.282条件下时, 反射率最低为7.9%. 当硅纳米线作为轴向p-n结电池时, P=500 nm, H=1.5 μm, FR=0.55条件下纳米线阵列的吸收效率高达22.3%. 硅纳米线作为径向p-n结电池时, 其光吸收主要依靠纳米线, 硅纳米线P=300 nm, H=6 μm, FR= 0.349 条件下其吸收效率高达32.4%, 进一步提高其高度吸收效率变化不再明显. 此外, 本文还分析了非周期性硅纳米线阵列的光学性质, 与周期性硅纳米线阵列相比, 直径随机分布和位置随机分布的硅纳米线阵列都可以使吸收效率进一步提高, 相比于周期性硅纳米线阵列, 优化后直径随机分布的硅纳米线阵列吸收效率提高了39%, 吸收效率为27.8%. 本文运用FDTD法对硅纳米线阵列的光学特性进行设计与优化, 为硅纳米线阵列在太阳电池中的应用提供了理论支持.     

Effect of annealing on the structural, optical and electrical properties of ZnO thin films by spray pyrolysis

Zinc oxide thin films have been deposited on glass substrates at a substrate temperature of 673 K by spray pyrolysis. The samples are annealed in ambient atmosphere at various temperatures. The effect of annealing on structural, electrical, and optical properties of ZnO films has been investigated. X-ray diffraction patterns show that crystallinity of the ZnO films has been improved after annealing. The morphology of ZnO thin films is studied by atomic force microscopy. The tensile strain (compressive stress) is found to decrease with increase in annealing temperature which indicates the relaxation of tensile strain in ZnO thin films. A decrease in energy band gap is observed with increase of annealing temperature. The mechanism of blue-green luminescence of ZnO thin film has been analyzed. The resistivity is found to decrease with annealing temperature.     

Synthesis and characterization of highly-ordered ZnO/PbS core/shell heterostructures

The strategy to manipulate nanoscale building blocks into well-organized heterostructures is very important to both material synthesis and nanodevice applications. In this work, highly-ordered ZnO/PbS core/shell nanowire arrays were fabricated by a facile and low temperature chemical route. Large area and well-aligned ZnO nanowire arrays were firstly fabricated on conductive glass substrates, and then the synthesis of ZnO/ZnS and ZnO/PbS core/shell nanowire arrays were realized by a chemical conversion method. The morphology, structure, and composition of the obtained nanostructures were confirmed by field-emission scanning electron microscopy, energy-dispersive X-ray analysis, and X-ray diffraction measurements. The optical properties of the synthesized nanostructures were investigated by micro-Raman and photoluminescence spectroscopy. In the synthesized ZnO/PbS core/shell nanowire arrays, the ZnO cores can provide direct conduction pathways for electron transport and PbS shells possess superior photoelectric performance. Therefore, the obtained ZnO/PbS core/shell nanostructures may have potential application in photovoltaic devices.     

Integration of ZnO nanowires in gated field emitter arrays for large-area vacuum microelectronics applications

Addressable field emitter arrays (FEAs) have important applications in vacuum electronic devices. However, it is important to integrate nanowire emitters into a gated structure without influencing the device structure and maintain the excellent field emission properties of nanowire emitters in the FEAs after the fabrication process. In this study, gate-structure ZnO nanowire FEAs were fabricated by a microfabrication process. The structure combines a planar gate and an under-gate, which is compatible with the preparation of ZnO nanowire emitters. The effect of electrode materials on the field emission properties of ZnO nanowires was studied using a diode structure, and it was found that ZnO nanowire pads on indium-tin-oxide (ITO) electrode showed better field emission performance compared with chromium (Cr) electrode. In addition, effective emission current modulation by the gate voltage was achieved and the addressing capability was demonstrated by integrating the ZnO nanowire FEAs in a vacuum-encapsulated field emission display. The reported technique could be a promising route to achieve large area addressable FEAs.     

First-principles study of the electronic and optical properties of ZnO nanowires

The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization, and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.     

Computational mesomechanics of titanium surface-hardened by ultrasonic treatment

This paper studies plastic strain localization and stress-strain evolution in commercial titanium specimens with an ultrasonically treated surface. A dynamic plane strain boundary-value problem is numerically solved by the finite difference method. The microstructure and mechanical properties of the composition are specified in the calculations based on microhardness measurements, mechanical tensile tests, and metallographic studies. The dependences of the plastic flow localization characteristics on the geometry and mechanical properties of ultrasonically treated surface layers have been established. Plastic strain localization is found to depend on the geometry and mechanical properties of ultrasonically treated surface layers.     

Strain engineering for ZnO nanowires: First-principle calculations

We employ density-functional theory to investigate the strain engineering for infinitely long [0001] ZnO nanowires with rectangular cross sections. The structural and electronic properties of ZnO nanowires with uniaxial, lateral and shear strain are systemically calculated. The results show that the band-gaps of ZnONWs will decrease (increase) with increasing (decreasing) tensile (compressive) uniaxial strain. The tensile (compressive) lateral strain on {10 1̅0} surfaces will improve (reduce) the band-gaps for ZnONW with clearly nonlinear characteristic, while the change trend of band-gaps for ZnONW with lateral strain on {1 2̅10} surfaces is basically opposite. When we enhance shear strain on ZnONWs, the band-gaps are reduced. The increasing shear strain along [10 1̅0] direction will sharply reduce the band-gap and the curve is nonlinear, while the band-gap decreases nearly linearly with the increase of shear strain along [1 2̅10] direction.     

Nanowire as pico-gram balance at workplace atmosphere

The mechanical resonance behavior of a ZnO nanowire/nanorod at ambient condition has been studied under optical microscope by cutting its length using focused ion beam microscopy. Nanobalance using a ZnO nanowire as the cantilever has been demonstrated for measuring the mass in the order of pico-grams in working atmosphere (see optical microscopy images). The measurement limit of the balance is estimated to be ∼1 pg. The technique demonstrated here has potential for commercial applications in general laboratories, especially for measuring the mass of wet biological cells or species.     

Aligned growth of ZnO nanowires and lasing in single ZnO nanowire optical cavities

Ordered ZnO nanowire arrays have been fabricated in N₂ background gas by catalyst-free nanoparticle-assisted pulsed-laser deposition. A single ZnO nanowire was collected in an electrode gap by dielectrophoresis. Under the optical pumping above an exciting laser (λ= 355 nm) threshold of ∼ 334 kW/cm², ultraviolet lasing action in a single ZnO nanowire was observed at room temperature, indicating that the as-synthesized nanowires in pure N₂ background gas are of high quality. The crystalline facets of both ends of the nanowire acted to form an optical cavity. Therefore, the mode spacings corresponding to cavity lengths of the respective nanowires were observed in photoluminescence spectra. PACS 78.66.Hf; 81.07.Bc; 78.67.-n; 81.16.Mk     

Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation

Molecular dynamics (MD) simulation studies were carried out to generate a cylindrical single-crystal Al-Cu core-shell nanowire and its mechanical properties like yield strength and Young’s modulus were evaluated in comparison to a solid aluminum nanowire and hollow copper nanowire which combines to constitute the core-shell structure respectively. The deformation behavior due to changes in the number of Wigner-Seitz defects and dislocations during the entire tensile deformation process was thoroughly studied for the Al-Cu core-shell nanowire. The single-crystal Al-Cu core-shell nanowire shows much higher yield strength and Young’s modulus in comparison to the solid aluminum core and hollow copper shell nanowire due to tangling of dislocations caused by lattice mismatch between aluminum and copper. Thus, the Al-Cu core-shell nanowire can be reinforced in different bulk matrix to develop new type of light-weight nanocomposite materials with greatly enhanced material properties.