Enhancement of near-band edge photoluminescence of ZnO thin films by employing MgF2 buffer layer

ZnO/MgF2/ZnO sandwich structure films were fabricated. The effects of a buffer layer on structure and optical properties of ZnO films were investigated by X-ray diffraction, photoluminescence, optical transmittance and absorption measurements. Measurement results showed that the buffer layer had the effects of improving the quality of ZnO films and releasing the residual stresses in the films. The near-band edge emissions of ZnO films deposited on the MgF2 buffer layer were significantly enhanced compared with those deposited on bare substrate due to the smaller lattice mismatch between MgF2 and ZnO than that between fused silica and ZnO. (c) 2006 Elsevier B.V. All rights reserved.

Enhancement of near-band-edge photoluminescence of ZnO thin films in sandwich configuration at room temperature

ZnO/ITO/ZnO sandwich structure films were fabricated. The effects of buffer layer on the structure and optical properties of ZnO films were investigated by x-ray diffraction (XRD), photoluminescence, optical transmittance, and absorption measurements. XRD spectra indicate that a buffer layer has the effects of lowering the grain orientation of ZnO films and increasing the residual stresses in the films. The near-band-edge emissions of ZnO films deposited on both single indium tin oxide (ITO) buffer and ITO/ZnO double buffers are significantly enhanced compared with that deposited on a bare substrate due to the quantum confinement effect. (C) 2006 American Institute of Physics.

Influence of oxygen partial pressure on the structure and photoluminescence of direct current reactive magnetron sputtering ZnO thin films

The effects of oxygen partial pressure on the structure and photoluminescence (PL) of ZnO films were studied. The films were prepared by direct current (DC) reactive magnetron sputtering with various oxygen concentrations at room temperature. With increasing oxygen ratio, the structure of films changes from zinc and zinc oxide phases, single-phase ZnO, to the (002) orientation, and the mechanical stresses exhibit from tensile stress to compressive stress. Films deposited at higher oxygen pressure show weaker emission intensities, which may result from the decrease of the oxygen vacancies and zinc interstitials in the film. This indicates that the emission in ZnO film originates from the oxygen vacancy and zinc interstitial-related defects. From optical transmittance spectra of ZnO films, the plasma edge shifts towards the shorter wavelength with the improvement of film stoichiometry. (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.

High temperature annealing effect on structure, optical property and laser-induced damage threshold of Ta2O5 films

Ta2O5 films were deposited by conventional electron beam evaporation method and then annealed in air at different temperature from 873 to 1273 K. It was found that the film structure changed from amorphous phase to hexagonal phase when annealed at 1073 K, then transformed to orthorhombic phase after annealed at 1273 K. The transmittance was improved after annealed at 873 K, and it decreased as the annealing temperature increased further. The total integrated scattering (TIS) tests and AFM results showed that both scattering and root mean square (RMS) roughness of films increased with the annealing temperature increasing. X-ray photoelectron spectroscopy (XPS) analysis showed that the film obtained better stoichiometry and the O/Ta ratio increased to 2.50 after annealing. It was found that the laser-induced damage threshold (LIDT) increased to the maximum when annealed at 873 K, while it decreased when the annealing temperature increased further. Detailed damaged models dominated by different parameters during annealing were discussed. (C) 2008 Elsevier B. V. All rights reserved.

Anti-HIV-1 property of trichosanthin correlates with its ribosome inactivating activity

Trichosanthin (TCS) is a type I ribosome inactivating (RI) protein possessing anti-tumor and antiviral activity, including human immunodeficiency virus (HIV). The mechanism of these actions is not entirely clear, but is generally attributed to its RI property. In order to study the relationship between the anti-HIV-1 activity of TCS and its RI activity, three TCS mutants with different RI activities were constructed by using site-directed mutagenesis. The anti-HIV-1 activities of the three mutants were tested in vitro. Results showed that two TCS mutants, namely TCSM((120-123)), TCSE160A/E189A, with the greatest decrease in RI activity, lost almost all of the anti-HIV activity and cytopathic effect. Another mutant TCSR122G, which exhibited a 160-fold decrease in RI activity, retained some anti-HIV activity. The results from this study suggested that RI activity of TCS may have significant contribution to its anti-HIV-1 property. (C) 2002 Published by Elsevier Science B.V. on behalf of the Federation of European Biochemical Societies.

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT

The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls

Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure-property relationship for the logarithm of octanol-air partition coefficients (log K-OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q(cum)(2) value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing log K-OA. The greater the size of PCB molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing log K-OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q(Cl)(+) (the most positive net atomic charges on a chlorine atom) and Q(C)(-) (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing log K-OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries

In this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.

Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs

Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved.