Molecular Dynamics And Density Functional Studies Of A Body-Centered-Tetragonal Polymorph Of Zno

We report a previously unknown body-centered-tetragonal structure for ZnO. This structure results from a phase transformation from wurtzite in [0001]-oriented nanorods during uniaxial tensile loading and is the most stable phase for ZnO when stress is above 7 GPa. The stress-induced phase transformation has important implications for the electronic, piezoelectric, mechanical, and thermal responses of ZnO. The discovery of this polymorph brings about a more complete understanding of the extent and nature of polymorphism in ZnO. A crystalline structure-load triaxiality map is developed to summarize the relationship between structure and loading.

Novel Mechanical Behavior Of Zno Nanorods

A novel stress-strain relation with two stages of linear elastic deformation is observed in [0 0 0 1]-oriented ZnO nanorods under uniaxial tensile loading. This phenomenon results from a phase transformation from wurtzite (WZ, P6(3)mc space group) to a body-centered tetragonal structure with four-atom rings (denoted as BCT-4) belonging to the P4(2)/mnm space group. The analysis here focuses on the effects of nanorod size and temperature on the phase transformation and the associated mechanical behavior. It is found that as size is increased from 19.5 to 45.5 angstrom, the critical stress for nucleation of the transformation decreases by 25% from 21.90 to 16.50 GPa and the elastic moduli of the WZ- and BCT-4-structured nanorods decrease by 24% (from 299.49 to 227.51 GPa) and 38% (from 269.29 to 166.86 GPa), respectively. A significant temperature effect is also observed, with the critical stress for transformation initiation decreasing 87.8% from 17.89 to 2.19 GPa as temperature increases from 300 to 1500 K. (c) 2007 Elsevier B.V. All rights reserved.

Solution-phase synthesis of Au@ZnO core-shell composites

A novel solution-phase method for the preparation of Au@ZnO core-shell composites was described. With this method, the composites were grown without heating that is usually needed in other solution methods. Atomic force microscopy (AFM) results show that the diameter of Au@ZnO core-shell composites is about 10.5 nm. X-ray photoelectron spectroscopy (XPS) was applied to characterize Au@ZnO core-shell composites. The optical properties of Au@ZnO core-shell composites, including UV-vis absorption and photo luminescence (PL), were observed at room temperature.

Effect Of Load Triaxiality On Polymorphic Transitions In Zinc Oxide

Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (FIX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in [0 1 (1) over bar 0]- and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ -> HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in [0 1 (1) over tilde 0] nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure-load triaxiality map is developed to summarize the new understanding. (c) 2007 Elsevier Ltd. All rights reserved.

Properties of high k gate dielectric gadolinium oxide deposited on Si(100) by dual ion beam deposition (DIBD)

Gadolinium oxide thin films have been prepared on silicon (100) substrates with a low-energy dual ion-beam epitaxial technique. Substrate temperature was an important factor to affect the crystal structures and textures in an ion energy range of 100-500 eV. The films had a monoclinic Gd2O3 structure with preferred orientation ((4) over bar 02) at low substrate temperatures. When the substrate temperature was increased, the orientation turned to (202), and finally, the cubic structure appeared at the substrate temperature of 700 degreesC, which disagreed with the previous report because of the ion energy. The AES studies found that Gadolinium oxide shared Gd2O3 structures, although there were a lot of oxygen deficiencies in the films, and the XPS results confirmed this. AFM was also used to investigate the surface images of the samples. Finally, the electrical properties were presented. (C) 2004 Elsevier B.V. All rights reserved.

Effect of cerium oxide on the precipitation of silver nanoparticles in femtosecond laser irradiated silicate glass

We investigated the effect of cerium oxide on the precipitation of Ag nanoparticles in silicate glass via a femtosecond laser irradiation and successive annealing. Absorption spectra show that Ce3+ ions may absorb part of the laser energy via multiphoton absorption and release free electrons, resulting in an increase of the concentration of Ag atoms and a decrease of the concentration of hole-trapped color centers, which influence precipitation of the Ag nanoparticles. In addition, we found that the formed Ag-0 may reduce Ce4+ ions to Ce3+ ions during the annealing process, which inhibits the growth of the Ag nanoparticles.

Frequency upconversion properties of Er3+/Yb3+-codoped lead-germanium-bismuth oxide glasses

The frequency upconversion properties of Er3+/Yb3+-codoped heavy metal oxide lead-germanium-bismuth oxide glasses under 975 mn excitation are investigated. Intense green and red emission bands centered at 536, 556 and 672 run, corresponding to the H-2(1/2) --> I-4(15/2), S-4(3/2) --> I-4(15/2) and F-4(9/2) -->I-4(15/2) transitions of Er3+, respectively, were simultaneously observed at room temperature. The influences of PbO on upconversion intensity for the green (536 and 556 nm) and red (672 nm) emissions were compared and discussed. The optimized rare earth doping ratio of Er3+ and Yb3+, is 1:5 for these glasses, which results in the stronger upconversion fluorescence intensities. The dependence of intensities of upconversion emission on excitation power and possible upconversion mechanisms were evaluated and analyzed. The structure of glass has been investigated by means of infrared (IR) spectral analysis. The results indicate that the Er3+/Yb3+-codoped heavy metal oxide lead-germanium-bismuth oxide glasses may be a potential materials for developing upconversion fiber optic devices. (C) 2006 Published by Elsevier Ltd.

Numerical analysis and comparison of three metal-oxide-type super-resolution near field structures

Based on the Fresnel-Kirchkoff diffraction theory, we build up a Gaussian diffraction model of metal-oxide-type super-resolution near field structure (super-RENS), which can describe far field optical properties. The spectral contrast induced by refractive index and the structural changes in AgOx, PtOx and PdOx thin films, which are the key functional layers in super-RENS, are studied by using this model. Comparison results indicate that the spectral contrast intensively on laser-induced distribution and change of the refractive index in the metal-oxide films. The readout mechanism of the metal-oxide-type super-RENS optical disc is further clarified. This Gaussian diffraction model can be used as a simple and effective method for choosing proper active materials in super-RENS.

Formation and characterization of tin oxide aerogel derived from sol-gel process based on tetra(n-butoxy)tin(IV)

Transparent and translucent SnO2 aerogels with high specific surface area (>300m(2)/g) have been prepared by sol-gel process using tetra(n-butoxy)tin(IV) as a starting compound, and supercritical drying technique for solvent extraction. Light scattering measurements reveal that the polymeric cluster size distribution in sol system is gradually broadened during sol-gel transition. SEM images show that the aerogels are made up of the cottonlike oxide agglomerates with a large number of Pores. TEM images show that these aerogels seem to be self-similar at different magnifications. Their pore size distribution is pretty wide ranging, from mesopore to macropore especially for that of translucent aerogel. (C) 2004 Elsevier B.V. All rights reserved.

Nano-polypyrrole supercapacitor arrays prepared by layer-by-layer assembling method in anodic aluminum oxide templates

A novel method for preparing nano-supercapacitor arrays, in which each nano-supercapacitor consisted of electropolymerized Polypyrrole (PPy) electrode / porous TiO2 separator / chemical polymerized PPy electrode, was developed in this paper. The nano-supercapacitors were fabricated in the nano array pores of anodic aluminum oxide template using the bottom-up, layer-by-layer synthetic method. The nano-supercapacitor diameter was 80 nm, and length 500 nm. Based on the charge/discharge behavior of nano-supercapacitor arrays, it was found that the PPy/TiO2/PPy array supercapacitor devices performed typical electrochemical supercapacitor behavior. The method introduced here may find application in manufacturing nano-sized electrochemical power storage devices in the future for their use in the area of microelectronic devices and microelectromechanical systems.

Effect of bismuth oxide on the thermal stability and Judd-Ofelt parameters of Er 3(+)/Yb3(+) co-doped aluminophosphate glasses

The Er3+/Yb3+ co-doped glasses with compositions of xBi(2)O(3)-(65-x)P2O5-4Yb(2)O(3)-11Al(2)O(3)-5BaO-15Na(2)O (where x = 0, 2.5, 5, 7.5 and 10 mol%) were prepared using the normal melt quench technique. The optical absorption spectra of the glasses were recorded in the wavelength range 300-1700 nm. The effect of Bi2O3 content on the thermal stability and absorption spectra of glasses was investigated. In addition, the Judd-Ofelt parameters and oscillator strengths were calculated by employing Judd-Ofelt theory. It was observed that the positions of the fundamental absorption edge and cut-off wavelength shifted towards red as the content of Bi2O3 increased. However, there were no red shifts found both in the peak wavelength and in the center of mass wavelength of all absorption bands with Bi2O3 content increasing. The results of Judd-Ofelt theory analysis showed that Judd-Ofelt parameters Omega(t), (t = 2, 4, 6) changed sharply when Bi2O3 concentration exceeded 5 mol%. The variation trends of experimental oscillator strength were similar with those of Judd-Ofelt parameters as function of Bi2O3 concentrations. Moreover, differential scanning calorimetry experiments showed that the increases of Bi2O3 content weakened the network structure and then lowered the thermal stability of the glasses. The spontaneous emission probability A(rad), branching ratio beta and the radiative lifetime tau(rad) were also calculated and analyzed. The stimulated emission cross-section of Er3+ was calculated according to the McCumber theory. It was found that the stimulated emission cross-section of Er3+ was monotonically increases with Bi2O3 content increasing. (C) 2006 Elsevier B.V. All rights reserved.

Structural Integration of Tellurium Oxide into Mixed-Network-Former Glasses: Connectivity Distribution in the System NaPO3–TeO2

FSodium phosphate tellurite glasses in the system (NaPO3)(x)(TeO2)(1-x) were prepared and structurally characterized by thermal analysis, vibrational spectroscopy, X-ray photoelectron spectroscopy (XPS) and a variety of complementary solid-state nuclear magnetic resonance (NMR) techniques. Unlike the situation in other mixed-network-former glasses, the interaction between the two network formers tellurium oxide and phosphorus oxide produces no new structural units, and no sharing of the network modifier Na2O takes place. The glass structure can be regarded as a network of interlinked metaphosphate-type P(2) tetrahedral and TeO4/2 antiprismotic units. The combined interpretation of the O 1s XPS data and the P-31 solid-state NMR spectra presents clear quantitative evidence for a nonstatistical connectivity distribution. Rather the formation of homootomic P-O-P and Te-O-Te linkages is favored over mixed P-O-Te connectivities. As a consequence of this chemical segregation effect, the spatial sodium distribution is not random, as also indicated by a detailed analysis of P-31/No-23 rotational echo double-resonance (REDOR) experiments. ACHTUNGTRENUNG(TeO2)1 x were prepared and structurally characterized by thermal analysis,vibrat ional spectroscopy,X-ray photoelectron spectroscopy (XPS) and a variety of complementary solid-state nuclear magnetic resonance (NMR) techniques. Unlike the situation in other mixed-network-former glasses,the interaction between the two network formers tellurium oxide and phosphorus oxide produces no new structural units,and no sharing of the network modifier Na2O takes place. The glass structure can be regarded as a network of interlinked metaphosphate-type P(2) tetrahedral and TeO4/2 antiprismatic units. The combined interpretation of the O 1s XPS data and the 31P solid-state NMR spectra presents clear quantitative evidence for a nonstatistical connectivity distribution. Rather,the formation of homoatomic P O P and Te O Te linkages is favored over mixed P O Te connectivities. As a consequence of this chemical segregation effect,the spatial sodium distribution is not random,as also indicated by a detailed analysis of 31P/23Na rotational echo double-resonance (REDOR) experiments.

Investigation of the effect of fluoride ions introduction on structural, OH- content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses

Effect of fluoride ions introduction on structural, OH- content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses have been investigated. Structure was investigated, indicating that fluoride has an important influence on the phonon density, maximum phonon energy of host glasses. With increasing fluoride content, the up-conversion luminescence intensity and quantum efficiencies increase notably, which could not be explained only by the maximum phonon energy change of host glasses. Our results show that, with the introduction of PbF2, the decrease of phonon density and OH- content contributes more to the enhanced up-conversion emissions than that of maximum phonon energy. (c) 2005 Elsevier B.V. All rights reserved.

Structural and up-conversion luminescence properties in Tm (3+)/Yb3+-codoped heavy metal oxide-halide glasses

Tm3+/Yb3+-codoped heavy metal oxide-halide glasses have been synthesized by conventional melting and quenching method. Structural properties were obtained based on the Raman spectra, indicating that halide ion has an important influence on the phonon density and maximum phonon energy of host glasses. Intense blue and weak red emissions centered at 477 and 650 nm, corresponding to the transitions (1)G(4) -> H-3(6) and (1)G(4) -> H-3(4), respectively, were observed at room temperature. The possible up-conversion mechanisms are discussed and estimated. With increasing halide content, the up-conversion luminescence intensity and blue luminescence lifetimes of Tm3+ ion increase notably. Our results show that with the substitution of halide ion for oxygen ion, the decrease of phonon density and maximum phonon energy of host glasses both contribute to the enhanced up-conversion emissions. (c) 2005 Elsevier B.V. All rights reserved.