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.

Synthesis and magnetic properties of Ni-doped zinc oxide powders

Polycrystalline Zn1-xNixO diluted magnetic semiconductors have been successfully synthesized by an auto-combustion method. X-ray diffraction measurements indicated that the 5 at% Ni-cloped ZnO had the pure wurtzite structure. Refinements of cell parameters from powder diffraction data revealed that the cell parameters of Zn0.95Ni0.05O were a little bit larger than ZnO. Transmission electron microscopy observation showed that the as-synthesized powders were of the size similar to 60 nm. Magnetic investigations showed that the nanocystalline Zn0.95Ni0.05O possessed room temperature ferromagnetisin with the saturation magnetic moment of 0.1 emu/g (0.29 mu(B)/Ni2+). (c) 2005 Elsevier B.V. All rights reserved.

Influence of different post-treatments on the structure and optical properties of zinc oxide thin films

Zinc oxide (ZnO) films with c-oriented were grown on fused quartz glass substrates at room temperature using dc reactive magnetron sputtering. The as-grown films were annealed at 700 degrees C in air and bombarded by ion beam, respectively. The effects of post-treatments on the structural and optical properties of the ZnO films were investigated by X-ray diffraction (XRD), photoluminescence (PL), optical transmittance and absorption measurements. The XRD spectra indicate that the crystal quality of ZnO films has been improved by both the post-treatments. Compared with the as-grown sample, both annealed and bombarded samples exhibited blueshift in the UV emission peaks, and a strong green emission was found in the annealed ZnO film. In both optical transmittance and absorption spectra, a blueshift of the band-gap edge was observed in the bombarded film, while a redshift was observed in the annealed film. (c) 2004 Elsevier B.V. All rights reserved.

Influences of CO2 laser irradiation on the structure and photoluminescence of zinc oxide thin films

CO2 laser irradiation experiments on ZnO thin films are reported. The structural, optical, luminescent and vibrational properties of the samples were investigated by X-ray diffraction (XRD), transmittance, photoluminescence (PL) and Raman measurements. XRD results show that the crystalline of the irradiated films was improved. The (002) peaks of irradiated ZnO films shift to. higher 20 angles due to the stress relaxation in the case of laser beam irradiation. From optical transmittance spectra, all films exhibit high transmittance in the visible range, the optical band edge of irradiated films showed a redshift compared with that of as-grown films. Compared with the as-grown films, the photoluminescence emission (in particular the relative intensities of visible emissions) intensities of irradiated samples enhanced. In the Raman scattering spectral both the A I. and E modes exhibited slight Raman blueshift. (c) 2005 Elsevier B.V. All rights reserved.

Influence of electron irradiation on hydrothermally grown zinc oxide single crystals

The resistivity of hydrothermally grown ZnO single crystals increased from similar to 10(3) Omega cm to similar to 10(6) Omega cm after 1.8 MeV electron irradiation with a fluence of similar to 10(16) cm(-2), and to similar to 10(9) Omega cm as the fluence increased to similar to 10(18) cm(-2). Defects in samples were studied by thermally stimulated current (TSC) spectroscopy and positron lifetime spectroscopy (PLS). After the electron irradiation with a fluence of 10(18) cm(-2), the normalized TSC signal increased by a factor of similar to 100. A Zn vacancy was also introduced by the electron irradiation, though with a concentration lower than expected. After annealing in air at 400 degrees C, the resistivity and the deep traps concentrations recovered to the levels of the as-grown sample, and the Zn vacancy was removed.

Effect of ultraviolet light on hybrid zinc oxide polymer bulk heterojunction solar cells

Compared to conjugated polymer poly[2-methoxy-5- (3',7'-dimethyloctyloxy)-1,4-phenylenevinylene] (MDMO-PPV) solar cells, bulk heterojunction solar cells composed of zinc oxide (ZnO) nanocrystals and MDMO-PPV have a better energy conversion efficiency, However, ultraviolet (UV) light deteriorates the performance of solar cells composed of ZnO and MDMO-PPV. We propose a model to explain the effect of UV illumination on these ZnO:MDMO-PPV solar cells. According to this model, the degradation from UV illumination is due to a decrease of exciton dissociation efficiency, Our model is based on the experimental results such as the measurements of current density versus voltage, photoluminescence, and photocurrent.

Correlated structural and optical investigation of terbium-doped zinc oxide nanocrystals

Tb3+-doped zinc oxide nanocrystals with a hexagonal wurzite structure were successfully prepared by reaction between Zn-O-Tb precursors and LiOH in ethanol. Good incorporation of Tb3+ in ZnO nanocrystals is proved by XRD, FTIR, PL and PLE measurements. The presence of acetate complexes to zinc atoms on particle surfaces is disclosed by FTIR results. Emission from both Tb3+ ions and surface states in ZnO matrix, as well as their correlation were observed. The luminescence mechanism is discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

Wettability of zinc oxide surfaces with controllable structures

Zinc oxide (ZnO) surfaces with controllable structures (i.e, microstructure, nanostructure, and micronanobinary structure) have been created by controlling pH at < 4 or > 10.5 in the Zn(gray) + H2O2 reaction. The resulting surface shows superhydrophobicity. It is found that the water contact angle (CA) of the surface with micronanobinary structure is greater than that of nanostructure and that of nanostructure is greater than that of the microstructure. Theoretical analysis is completely in agreement with the experimental results.

Growth Mechanism And Joint Structure Of Zno Tetrapods

Regular zinc oxide (ZnO) tetrapods with a flat plane have been obtained on Si(1 0 0) substrate via the chemical vapour deposition approach. The x-ray diffraction result suggests that these tetrapods are all single crystals with a wurtzite structure that grow along the (0 0 0 1) direction and corresponding electron backscatter diffraction analysis reveals the crystal orientation of growth and exposed surface. Furthermore, we find some ZnO tetrapods with some legs off and the angles between every two legs are measured with the aid of scanning electron microscopy and image analysis, which benefit to reveal the structure of ZnO tetrapods joint. The structure model and growth mechanism of ZnO tetrapods are proposed. Besides, the stable model of the interface was obtained through the density-functional theory calculation and the energy needed to break the twin plane junction was calculated as 5.651 J m(-2).

Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer

Density functional theory (DFT) calculations were employed to explore the gas-sensing mechanisms of zinc oxide (ZnO) with surface reconstruction taken into consideration. Mix-terminated (10 (1) over bar0) ZnO surfaces were examined. By simulating the adsorption process of various gases, i.e., H-2, NH3, CO, and ethanol (C2H5OH) gases, on the ZnO (10 (1) over bar0) surface, the changes of configuration and electronic structure were compared. Based on these calculations, two gas-sensing mechanisms were proposed and revealed that both surface reconstruction and charge transfer result in a change of electronic conductance of ZnO. Also, the calculations were compared with existing experiments.

Epitaxial growth of ZnO films on (100) and (001) gamma-LiAlO2 substrates by pulsed laser deposition

Structural and optical properties were investigated for ZnO films grown on (100) and (001) gamma-LiAlO2 (LAO) substrates by pulsed laser deposition method. According XRD results, it is intuitionistic that (100) LAO is suitable for fabricating high quality ZnO film, while (001) LAO is unsuitable. The FWHM of XRD, stress in film and FWHM of UV PL spectra for ZnO films on (100) LAO show a decreasing with increasing substrate temperature from 300 to 600 degrees C. ZnO film fabricated at 600 degrees C has the greatest grain size, the smallest stress (0.47 Gpa) and PL FWHM value (similar to 85 meV). This means that the substrate temperature of 600 degrees C is optimum for ZnO film deposited on (100) LAO. Moreover, it was found that the UV PL spectra intensity of ZnO film is not only related to the grain size and stoichiometric, but also depends on the stress in the film.

Growth and properties of ZnO thin film on beta-Ga2O3(100) substrate by pulsed laser deposition

Zinc oxide (ZnO) thin films were grown on the beta-Ga2O3 (100) substrate by pulsed laser deposition (PLD). X-ray diffraction (XRD) indicated that the ZnO films are c-axis oriented. The optical and electrical properties of the films were investigated. The room temperature Photoluminescence (PL) spectrum showed a near band emission at 3.28 eV with two deep level emissions. Optical absorption indicated a visible exciton absorption at room temperature. The as-grown films had good electrical properties with the resistivities as low as 0.02 Omega cm at room temperature. Thus, beta-Ga2O3 (100) substrate is shown to be a suitable substrate for fabricating ZnO film. (c) 2006 Elsevier B.V. All rights reserved.