Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Photoluminescence of barium titanate and barium zirconate in multilayer disordered thin films at room temperature

The emission of wide band photoluminescence showed a synergic effect on barium zirconate and barium titanate thin films in alternate multilayer system at room temperature by 488 nm exiting wavelength. The thin films obtained by spin-coating were annealed at 350, 450, and 550 degrees C for 2 h. The X-ray patterns revealed the complete separation among the BaTiO3 and BaZrO3 phases in the adjacent films. Visible and intense photoluminescence was governed by BaZrO3 thin films in the multilayer system. Quantum mechanics calculations were used in order to simulate ordered and disordered thin films structures. The disordered models, which were built by using the displacement of formers and modifier networks, showed a different symmetry in each system, which is in accordance with experimental photoluminescence emission, thus allowing to establish a correlation among the structural and optical properties of these multilayered systems.

Strontium zirconate heterogeneous catalyst for biodiesel production: Synthesis, characterization and catalytic activity evaluation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Mechanically activating formation of layered structured bismuth titanate

Bismuth titanatc-Bi(4)Ti(3)O(12) (BIT) with wide application in the electronic industry as capacitors, memory devices and sensors is the simplest compound in the Aurivillius family, which consists of (Bi(2)O(2))(2+) sheets alternating with (Bi(2)T(i)3O(10))(2-) perovskite-like layers. The synthesis of more resistive BIT ceramics would be preferable advance in obtaining of well-densified ceramic with small grains randomly oriented to limit the conductivity along the (Bi(2)O(2))(2+) layers. Having in mind that the conventional ceramic route for the synthesis can lead to non-stoichiometry in composition, in consequence of the undesirable loss in bismuth content through volatilization of Bi(2)O(3) at elevated temperature, our efforts were addressed to preparation of BIT by mechanical activation the constituent oxides. The nucleation and phase formation of BIT, crystal structure, microstructure, powder particle size and specific surface area were followed by XRD, Rietveld refinement analysis, thermal analysis, scanning electron microscopy (SEM) and the BET specific surface area measurements. (c) 2005 Elsevier B.V. All rights reserved.

Photoluminescence at room temperature in amorphous SrTiO3 thin films obtained by chemical solution deposition

Intense photoluminescence in highly disordered strontium titanate amorphous thin films prepared by the polymeric precursor method was observed at room temperature (300 K). The luminescence spectra of SrTiO3 amorphous thin films at room temperature revealed an intense single-emission band in the visible region. X-ray absorption near edge structure was used to probe the local atomic structure of SrTiO3 amorphous and crystalline thin films. Photoluminescence intensity in the 535 nm range was found to be correlated with the presence of non-bridging oxygen defects. A discussion is presented of the nature of this photoluminescence, which may be related to the disordered structure in SrTiO3 amorphous thin films. (C) 2002 Elsevier B.V. B.V. All rights reserved.

The origin of photoluminescence in amorphous lead titanate

We discuss the nature of visible photoluminescence at room temperature in amorphous lead titanate in the light of the results of recent experimental and theoretical calculations. Experimental results obtained by XANES and EXAFS revealed that amorphous lead titanate is composed of a Ti-O network having fivefold Ti coordination and NBO-type (non-bridging oxygen) defects. These defects can modify the electronic structure of amorphous compounds. Our calculation of the electronic structure involved the use of first-principle molecular calculations to simulate the variation of the electronic structure in the lead titanate crystalline phase, which is known to have a direct band gap, and we also made an in-depth examination of amorphous lead titanate. The results of our theoretical calculations of amorphous lead titanate indicate that the formation of fivefold coordination in the amorphous system may introduce delocalized electronic levels in the HOMO ( highest occupied molecular orbital) and the LUMO ( lowest unoccupied molecular orbital). A comparison of the experimental and theoretical results of amorphous compounds suggests the possibility of a radiative recombination (electron-hole pairs), which may be responsible for the emission of photoluminescence. (C) 2003 Kluwer Academic Publishers.

Attainment of lead titanate - Through the thermal decomposition of coprecipitated 8-hydroxyquinolinate precursors

Crystalline PbTiO3 was obtained through the thermal decomposition of 8-hydroxyquinolinate of lead(II) and that of titanium(IV), which was monitored by TG/DTG/DTA under different atmospheric conditions and with varying heating rates. The compound was prepared from adding 8-hydroxyquinoline solution in the solution of metallic ions Pb(II):Ti(IV) (1:1) Linder constant stirring at 3degreesC, having the pH adjusted to 10. The results of these investigations show that different thermal behavior related to the precursor occurred and also the consequent formation of residues which have different crystallinities. No carbonate residues from the thermal decomposition could be determined by XRD and IR. Only PbTiO3 was observed and confirmed by DSC at 470degreesC, temperature lower than the tetragonal-cubic transition.

Photoluminescence in amorphous zirconium titanate

Photoluminescence at room temperature was observed in amorphous zirconium titanate obtained from the polymeric precursor method. This was the first time in which PL was noticed in an amorphous compound made of two network formers. The PL spectra could be deconvoluted into two bands, whose center 1 was located from 540 nm to 552 nm and center 2 from 625 nm to 641 nm. The co-existence of fivefold and sixfold oxygen coordination of titanium and/or zirconium could be the origin of the radiative recombination of electron-hole pairs in amorphous ZT, which may be responsible for the emission of the photoluminescence.

Electrical characterization of lead zirconate titanate prepared by organic solution route

Two series of lead zirconate titanate (PZT) ceramics with composition Zr/Ti approximate to 53/47 have been prepared by the organic solution route. The effects on the electrical properties of calcination temperature in one series and of sintering time period in the other were examined. Dielectric constant, electrical conductivity and impedance spectroscopy results differed from one series to the other, probably due to differences in structure of the precursor powders, as seen by X-ray diffraction. Tetragonal and rhombohedral phases predominate in the powders used, respectively, in the calcined and sintered series. Physical and electrical behavior of ceramics prepared from predominantly rhombohedral powder suggests the evaporation of PbO. The presence of two semi-circles in impedance plots leads to the association of the low frequency semi-circle to the presence of PbO, which, apparently, was not eliminated from ceramics prepared from predominantly tetragonal powder. (C) 2001 Elsevier B.V. Ltd and Techna S.r.l. All rights reserved.

Microstructural, dielectric and ferroelectric properties of calcium-modified lead titanate thin films derived by chemical processes

Ferroelectric Pb1-xCaxTiO3 (x = 0.24) thin films were formed on a Pt/Ti/SiO2/Si substrate by the polymeric precursor method using the dip-coating technique for their deposition. Characterization of the films bq X-ray diffraction showed a perovskite single phase with a tetragonal structure after annealing at 700 degreesC. Atomic force microscopy (AFM) analyses showed that the film had a smooth and crack-free surface with low surface roughness. In addition, the PCT thin film had a granular structure with an 80 nm grain size. The thickness of the films observed by the scanning electron microscopy (SEM) is 550 nm and there is a good adhesion between the film and substrate. For the electrical measurements metal-ferroelectric-metal of the type capacitors were obtained, where the thin films showed good dielectric and ferroelectric properties. The dielectric constant and dissipation factor at 1 kHz and measured at room temperature were found to be 457 and 0.03. respectively. The remanent polarization and coercive field for the: deposited films were P-r = 17 muC/cm(2) and E-c = 75 kV/cm, respectively. Moreover. The 550-nm-thick film showed a current density in the order of 10(-8) A/cm(2) at the applied voltage of 2 V. The high values of the thin film's dielectric properties are attributed to its excellent microstructural quality and the chemical homogeneity obtained by the polymeric precursor method. (C) 2001 Elsevier science Ltd. All rights reserved.

Topotatic-like phase transformation of amorphous lead titanate to cubic lead titanate

The crystallization process of lead titanate (PT) prepared using the polymeric precursor method was investigated using X-ray diffractometry, Raman spectroscopy, electron microscopy, and X-ray absorption spectroscopy techniques. The results showed that amorphous PT was formed by an O-Ti-O structure composed of fivefold and sixfold oxygen-coordinated titanium. The local structure of the amorphous PT phase was similar to that of the cubic PT phase, i.e., similar coordination number and similar bond lengths, leading to a topotactic-like transformation during the phase transformation from amorphous to cubic perovskite PT. Because of the low crystallization temperature, every transformation observed during the crystallization process was associated with a short-range rearrangement process.

The role of defect states in the creation of photoluminescence in SrTiO3

We discuss the nature of visible photoluminescence at room temperature in amorphous strontium titanate in the light of the results of a recent experimental and quantum mechanical theoretical study. Our calculation of the electronic structure involves the use of first-principles molecular calculations to simulate the variation of the electronic structure in the strontium titanate crystalline phase, which is known to have a direct band gap, and we also make an in-depth examination of amorphous strontium titanate. The results of our simulations of amorphous strontium titanate indicate that the formation of five-fold coordination in the amorphous system may introduce delocalized electronic levels in the highest occupied molecular orbital and the lowest unoccupied molecular orbital. These delocalized electronic levels are ascribed to the formation of a tail in the absorbance-spectrum curve. Optical absorption measurements experimentally showed the presence of a tail. The results are interpreted by the nature of these exponential optical edges and tails associated with defects promoted by the disordered structure of the amorphous material. We associate them with localized states in the band gap.

Conductivity mechanism analysis at high temperature in bismuth titanate: A single crystal with sillenite-type structure

Conductivity behavior of the Bi12TiO20 single crystal was investigated by the electric modulus spectroscopy, which was carried out in the frequency range from 5 Hz to 13 MHz and at temperatures higher than 400 degrees C. The resistance curve exhibits a set of properties correlated to a negative temperature coefficient thermistor. In the temperature range investigated, the characteristic parameter (,8) of the thermistor is equal to 4834 degrees C. Temperature coefficients of the resistance (a) were derived being equal to -3.02 x 10(-2) degrees C-1 at 400 degrees C and equal to -9.86 x 10(-3) degrees C-1 at 700 degrees C. The nature of the electric relaxation phenomenon and magnitude dc conductivity are approached. (c) 2005 American Institute of Physics.

Ferroelectric and optical properties of Ba0.8Sr0.2TiO3 thin film

Barium strontium titanate (Ba0.8Sr0.2TiO3) thin films have been prepared on Pt/Ti/SiO2/Si substrates using a soft solution processing. X-ray diffraction and also micro-Raman spectroscopy showed that the Ba0.8Sr0.2TiO3 thin films exhibited a tetragonal structure at room temperature. The presence of Raman active modes was clearly shown at the 299 and 725 cm(-1) peaks. The tetragonal-to-cubic phase transition in the Ba0.8Sr0.2TiO3 thin films is broadened, and suppressed at about 35 degreesC, with a maximum dielectric constant of 948 (100 kHz). Electrical measurements for the prepared Ba0.8Sr0.2TiO3 thin films showed a remnant polarization (P-r) of 6.5 muC/cm(2), a coercive field (E-c) of 41 kV/cm, and good insulating properties. The dispersion of the refractive index is interpreted in terms of a single electronic oscillator at 6.97 eV. The direct band gap energy (E-g) and the refractive index (n) are estimated to be 3.3 eV and n = 2.27-2.10, respectively. (C) 2002 American Institute of Physics.

Cracks developed during SrTiO3 thin-film preparation from polymeric precursors

Strontium titanate (SrTiO3) thin films were prepared by dip-coating Si(111) single-crystal substrates in citrate solutions of ethylene glycol, considering several citric acid/ethylene glycol (CA/EG) ratios. Measurements of intrinsic viscosity indicate that increasing the amount of EG increases the precursors' polymeric chains and increases the weight loss. After deposition the substrates were dried on a hotplate (approximate to 150 degrees C); this was followed by heat treatment at temperatures ranging from 500 to 700 degrees C using heating and cooling rates of 1 degrees C min(-1). SEM and optical microscopy investigations of the sintered films obtained from different CA/EG ratios indicate that there is a critical thickness above which the films present cracks. This critical thickness for SrTiO3 films deposited on the Si(111) substrate is about 150 nm, Measurements of crack spacing as a function of film thickness indicate that the origin of cracks cannot be explained by the elastic behavior of the film but rather by the viscoelastic relaxation of the film during pyrolysis and sintering. Copyright (C) 1999 John Wiley & Sons, Ltd.