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.

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.

Electronic structure, growth mechanism and photoluminescence of CaWO4 crystals

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

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)

Efeitos da adição de átomos de Mn na rede do GaN via métodos de estrutura eletrônica

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

O papel dos modificadores de rede na produção da fotoluminescência no CaWO4

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

Determinação de diagramas de bandas de energia e da borda de absorção em SnO2, depositado via sol-gel, sobre quartzo

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

A DFT rationalization of the room temperature photoluminescence of Li2TiSiO5

Li2TiSiO5 powders were synthesized by the polymeric precursor method. The calcination temperatures were progressively increased until the complete crystallization of the phase occurring at 870 degreesC. For the first time, a strong photoluminescence was measured at room temperature with a 488 nm excitation wavelength for the non-crystalline samples. This photoluminescence in disordered phases has been interpreted by means of high-level quantum mechanical calculations based on density functional theory. Two periodic models have been used to represent the crystalline and disordered powders. They allowed to calculate electronic properties consistent with experimental data and to explain the relations between photoluminescence and structural disorder. (C) 2004 Elsevier B.V. All rights reserved.

Visible PL phenomenon at room temperature in disordered structure of SrWO4 powder

The SrWO4 (SWO) powders were synthesized by the polymeric precursor method and annealed at different temperatures. The SWO structure was obtained by X-ray diffraction and the corresponding photoluminescence (PL) spectra was measured. The PL results reveal that the structural order-disorder degree in the SWO lattice influences in the PL emission intensity. Only the structurally order-disordered samples present broad and intense PL band in the visible range. To understand the origin of this phenomenon, we performed quantum-mechanical calculations with crystalline and order-disordered SWO periodic models. Their electronic structures were analyzed in terms of band structure. The appearance of localized levels in the band gap of the order-disordered structure was evidenced and is a favorable condition for the intense PL to occur.

CLASSICAL DISTRIBUTION-FUNCTIONS DERIVED FROM WIGNER DISTRIBUTION-FUNCTIONS

A mapping which relates the Wigner phase-space distribution function associated with a given stationary quantum-mechanical wavefunction to a specific solution of the time-independent Liouville transport equation is obtained. Two examples are studied.

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.

Photoluminescence in disordered sm-doped PbTiO3: Experimental and theoretical approach

Sm-doped PbTiO3 powder was synthesized by the polymeric precursor method, and was heat treated at different temperatures. The x-ray diffraction, photoluminescence, and UV-visible were used as a probe for the structural order degree short-, intermediate-, and long-range orders. Sm-3+ ions were used as markers of these order-disorder transformations in the PbTiO3 system. From the Rietveld refinement of the Sm-doped PbTiO3 x-ray diffraction data, structural models were obtained and analyzed by periodic ab initio quantum mechanical calculations using the CRYSTAL 98 package within the framework of density functional theory at the B3LYP level. This program can yield important information regarding the structural and electronic properties of crystalline and disordered structures. The experimental and theoretical results indicate the presence of the localized states in the band gap, due to the symmetry break, which is responsible for visible photoluminescence at room temperature in the disordered structure. (c) 2006 American Institute of Physics.

DIRAC CONFINEMENT BY A VARIATIONAL APPROACH

An analytical approximate method for the Dirac equation with confining power law scalar plus vector potentials, applicable to the problem of the relativistic quark confinement, is presented. The method consists in an improved version of a saddle-point variational approach and it is applied to the fundamental state of massless single quarks for some especial cases of physical interest. Our treatment emphasizes aspects such as the quantum-mechanical relativistic Virial theorem, the saddle-point character of the critical point of the expectation value of the total energy, as well as the Klein paradox and the behaviour of the saddle-point variational energies and wave functions.

Origin of photo luminescence in SrTiO3: a combined experimental and theoretical study

A joint experimental and theoretical study has been carried out to rationalize the photoluminescence properties of SrTiO3 perovskite thin films synthesized through a soft chemical processing. Only the amorphous samples present photoluminescence at room temperature. From the theoretical side, first principles quantum mechanical techniques, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline (ST-c) and an asymmetric (ST-a) model. Electronic properties are analyzed in the light of the experimental results and their relevance in relation to the PL behavior of ST is discussed. (C) 2004 Elsevier B.V. All rights reserved.