Morphology and properties of (Ba, Sr, Ca) titanates synthesized by microwave-assisted hydrothermal method

Ba1-xCaxTiO3, Ba1-xSrxTiO3 and Sr1-xCaxTiO3 (x = 0, 0.25, 0.50, 0.75 and 1) nanoparticles were synthesized using the microwave-assisted hydrothermal method. Samples were prepared for 40 minutes at 140°C under a pressure of 3 MPa using an adapted domestic microwave oven. The samples were characterized by X-Ray diffraction (XRD), scanning electron microscopy (FE-SEM), and Raman, photoluminescence (PL) and ultraviolet-visible (UV-Vis) spectroscopies. XRD data show that ceramic powders have crystalline phases associated with a short-range structural disorder. This structural disorder is confirmed by Raman spectral bands indicating multi-phonon processes and the presence of defects or impurities. Such defects account for a broad band in the photoluminescence spectrum in the green light (460 nm) region for all samples. Gap energy variation, obtained from UV-Vis spectra, suggest a non-uniform band structure of these titanates in accordance with the PL results. The morphology of each sample is changed with doping and varies from a spherical to cubic appearance for energy minimization.

Estudo da relação de ordem-desordem estrutural em nanopartículas de TiO2

Pós-graduação em Química - IQ

Síntese e caracterização de materiais semicondutores nanoestruturados luminescentes à base de ZnS

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Estudo das propriedades ópticas de pós cerâmicos à base de Zn3Ga2Ge2O10: X% Cr3+ (X = 0 ; 0,5 ; 0,75 ; 1,0)

Ceramic powders based on Zn3Ga2Ge2O10: Cr3+ X% (X = 0.0; 0.5; 0.75; 1.0) were synthesized by solid-state reaction method. The gallium-zinc germanate doped with chromium presents an interesting property of phosphorescence, that means, it is capable of emitting light when excited by a source of radiation, and such emission remains for some time after stopping the source. For this reason, these materials can be widely applied in night-vision surveillance, (through the use of solar energy, for example), electronic devices screen, emergency routes signals, control panels indicators in dark environments, etc. In this job were considered different amounts of dopant in order to perform a comparison of structural and photoluminescent properties. For that, some analyses were performed on samples, such as XRD, FT-Raman, SEM, UV-vis and photoluminescence measurements (PL). Such analysis allowed to infer that the presence of chromium results in no phase transformation, so that the four compositions have the same set of phases: cubic, rhombohedral and hexagonal. Although the structure was not changed, chromium influences other properties / characteristics of these materials. Examples are: increase of band-gap, decrease of average particle size, small changes in binding energy checked by Raman and especially the increase of photoluminescent property. The chromium ions have great ease in replacing gallium ions in octahedral sites, resulting in emission of light with a wavelength of about 700 nm (infrared region), which is justified by the spin-forbidden 2E 4A2 transition. In other words, chromium is a favorable luminescent center, acting as a trap in the crystal structure, since it imprisons the excitation energy easily and releases it gradually, allowing the phosphorescence. It was observed that the composition ... (Complete abastract click electronic access below)

Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus Rutile

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Different origins of green-light photoluminescence emission in structurally ordered and disordered powders of calcium molybdate

A strong greenish-light photoluminescence (PL) emission was measured at room temperature for disordered and ordered powders of CaMoO4 prepared by the polymeric precursor method. The structural evolution from disordered to ordered powders was accompanied by XRD. Raman spectroscopy, and TEM imagery. High-level quantum mechanical calculations in the density functional framework were used to interpret the formation of the structural defects of disorder powders in terms of band diagram and density of states. Complex cluster vacancies [MoO3 center dot V-O(z)] and [CaO7 center dot V-O(z)] (where V-O(z) = V-O(X), V-O(center dot), V-O(center dot center dot)) were suggested to be responsible to the appearance of new states shallow and deeply inserted in the band gap. These defects give rise to the PL in disordered powders. The natural PL emission of ordered CaMoO4 was attributed to an intrinsic slight distortion of the [MoO4] tetrahedral in the short range.

Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Self-trapping of a binary Bose-Einstein condensate induced by interspecies interaction

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti,Zr)O-3 thin films

The correlation between experimental data and theoretical calculations have been investigated to explain the photoluminescence at room temperature of Ba(Ti0.75Zr0.25)O-3 (BTZ) thin films prepared by the polymeric precursor method. The degree of structural order-disorder was investigated by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible absorption spectroscopy and photoluminescence (PL) measurements. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models. The electronic properties are analyzed and the relevance of the present theoretical and experimental results on the PL behavior is discussed. The presence of localized electronic levels and a charge gradient in the band gap due to a break in symmetry, are responsible for the PL in disordered BTZ lattice. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Room temperature photoluminescence of BCT prepared by Complex Polymerization Method

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

SnO2 nanocrystals synthesized by microwave-assisted hydrothermal method: towards a relationship between structural and optical properties

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Radio luminescence properties of decaoctahedral BaZrO3

Radioluminescence (RL) emissions were obtained for the BaZrO3 self-assembled nanocrystals under decaoctahedral shape, if produced via microwave-assisted hydrothermal method. Trapped F centers created within the band gap are the result of order-disorder effects, which act as key factors supporting significant RL emission through a detrapping process. The influences of size and morphology on RL properties are take into account. No radiation damage or loss of emission intensity was observed. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

SrMoO4 powders processed in microwave-hydrothermal: Synthesis, characterization and optical properties

In this work, we report on the synthesis of SrMoO4 powders by co-precipitation method and processed in a microwave-hydrothermal at 413 K for 5 h. These powders were analyzed by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), ultraviolet-visible (UV-vis) absorption spectroscopy and photoluminescence (PL). XRD analyses revealed that the SrMoO4 powders are free of secondary phases and crystallize in a tetragonal structure. FT-Raman investigations showed the presence of Raman-active vibration modes correspondent for this molybdate. UV-vis technique was employed to determine the optical band gap of this material. SrMoO4 powders exhibit an intense PL emission at room temperature with maximum peak at 540 nm (green region) when excited by 488 nm wavelength of an argon ion laser. (C) 2007 Elsevier B.V. All rights reserved.

Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO3 Assembled Nanoparticles under Decaoctahedral Shape

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)