Theoretical and experimental study of disordered Ba0.45Sr0.55TiO3 photoluminescence at room temperature

Disordered and crystalline Ba0.45Sr0.55TiO3 (BST) powder processed at low temperature was synthesized by the polymeric precursor method. The single-phase perovskite structure of the ceramics was identified by the Raman and X-ray diffraction techniques. Photoluminescence at room temperature was observed only in a disordered BST sample. Increasing the calcination time intensified the photoluminescence (PL), which reached its maximum value in the sample heat treated at 300 degrees C for 30 h. This emission may be correlated with the structural disorder. Periodic ab initio quantum-mechanical calculations using the CRYSTAL98 program can yield important information regarding the electronic and structural properties of crystalline and disordered solids. The experimental and theoretical results indicate the presence of intermediary energy levels in the band gap. This is ascribed to the break in symmetry, which is responsible for visible photoluminescence in the material's disordered state at room temperature. (c) 2005 Elsevier B.V. All rights reserved.

The role of structural order-disorder for visible intense photoluminescence in the BaZr0.5Ti0.5O3 thin films

The nature of the intense visible room temperature photoluminescence of BaZr0.5Ti0.5O3 non-crystalline thin films is discussed in the light of experimental results and theoretical calculations. The photoluminescence measurements reveal that the emission intensity changes with the degree of disorder in the BaZr0.5Ti0.5O3 lattice. First principles quantum mechanical techniques, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline model and of structurally disordered models in order to detect the influence of disorder on the electronic structure. An analysis of the electronic charge distribution reveals local polarization in the disordered structures. The relevance of the present theoretical and experimental results on the photoluminescence behavior of BZT is discussed. (C) 2005 Elsevier B.V. All rights reserved.

Intense visible photoluminescence in Ba(Zr0.25Ti0.75)O-3 thin films

Photoluminescence at room temperature in Ba(Zr0.25Ti0.75)O-3 thin films was explained by the degree of structural order-disorder. Ultraviolet-visible absorption spectroscopy, photoluminescence, and first principles quantum mechanical measurements were performed. The film annealed at 400 degrees C for 4 h presents intense visible photoluminescence behavior at room temperature. The increase of temperature and annealing time creates [ZrO6]-[TiO6] clusters in the lattice leading to the trapping of electrons and holes. Thus, [ZrO5]-[TiO6]/[ZrO6]-[TiO6] clusters were the main reason for the photoluminescence behavior.

Understanding the origin of photoluminescence in disordered Ca0.60Sr0.40WO4: An experimental and first-principles study

Visible photoluminescence (PL) was observed for the first time at room temperature in structurally disordered calcium strontium tungstate powder, Ca0.60Sr0.40WO4 (CSW), obtained by the polymeric precursor method. The PL behavior of CSW powders has been analyzed as a function of the disorder rate, based on experimental and theoretical studies. Quantum mechanical theory based on density functional theory at the B3LYP level has been employed to study the electronic structure of two periodic models representing both crystalline and disordered powders. Their electronic structures have been analyzed in terms of density of states, band dispersion and charge densities. The calculations indicate a break in symmetry when passing from crystalline to disordered models, creating localized electronic levels above the valence band. Moreover, a negative charge transfer process takes place from the [WO3] cluster to the [WO4] cluster. The polarization induced by the break in symmetry and the existence of localized levels favors the creation of trapped holes and electrons, originating the PL phenomenon. (c) 2007 Elsevier B.V. All rights reserved.

Structural XANES characterization of Ca0.99Sm0.01TiO3 perovskite and correlation with photoluminescence emission

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

Room temperature photoluminescence of BCT prepared by Complex Polymerization Method

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

An efficient microwave-assisted hydrothermal synthesis of BaZrO3 microcrystals: growth mechanism and photoluminescence emissions

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.

ZnO architectures synthesized by a microwave-assisted hydrothermal method and their photoluminescence properties

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

The role of the Eu3+ ions in structure and photoluminescence properties of SrBi2Nb2O9 powders

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Electronic structure, growth mechanism and photoluminescence of CaWO4 crystals

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

On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Very Intense Distinct Blue and Red Photoluminescence Emission in MgTiO3 Thin Films Prepared by the Polymeric Precursor Method: An Experimental and Theoretical Approach

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Optical studies of the correlation between interface disorder and the photoluminescence line shape in GaAs/InGaP quantum wells

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

Photoluminescence in ZrO2 doped with Y and La

O objetivo deste trabalho é descrever a síntese e a caracterização óptica de uma solução sólida de óxido de zircônio contendo ítrio e lantânio. Foram misturados citrato de zircônio, nitrato de ítrio e nitrato de lantânio nas proporções 94 mol% ZrO2-6 mol% Y2O3 e 92 mol% ZrO2-6 mol % Y2O3-2 mol % La2O3. A análise de espectroscopia de absorção no infravermelho com tranformada de Fourier mostra material orgânico em decomposição e a análise térmica mostra a transformação de fases da zircônia tetragonal para monoclínica, a perda de água e a desidroxilação do zircônio. A análise por difração de raios X mostra formação de fases homogênea de ZrO2-Y2O3-La2O3 demonstrando que a adição de lantânio não provoca formação de fases, promovendo uma solução sólida baseada em zircônia cúbica. Os espectros de fotoluminescência mostram bandas de absorção em 562 nm e 572 nm (350 ºC) e bandas de absorção específicas em 543 nm, 561 nm, 614 nm e 641 nm (900 ºC). O efeito fotoluminescente a baixas temperaturas é causado por defeitos como (Y Zr,Y O)', (2Y Zr,V O)'' e V O. As emissões em 614 nm e 641 nm são causadas pela transição O-2p -> Zr-4d. Uma emissão em 543 nm pode ser atribuída a centros LaO8 com transição O-2p -> La-5d.