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.

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.

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.

Photoluminescence at room temperature in disordered Ba(0.50)Sr(0.)5(0)(Ti0.80Sn0.20)O-3 thin films

Photoluminescence (PL) properties at room temperature of disordered Ba0.50Sr0.50(Ti0.80Sn0.20)O-3 (BST:Sn) thin films were obtained by the polymeric precursor method. X-ray diffraction data and corresponding PL properties have been measured using the 488 nm line of an argon ion laser. The PL spectra of the film annealed at 350 degrees C for 21 h are stronger than those of the film annealed at 350 degrees C for 28 h, indicating a disorganized structure. The energy band gaps of the crystalline and amorphous BST:Sn thin films were 3.35 and 2.25 eV, respectively. The doped BST thin films also tend to a cubic structure, resulting from TiO6 deformations. (c) 2006 American Institute of Physics.

Room-temperature photoluminescence in structurally disordered SrWO4

Intense and broad visible photoluminescent (PL) band in structurally disordered SrWO4 compounds was observed at room temperature. The polycrystalline scheelite strontium tungstate (SrWO4) samples prepared by the polymeric precursor method at different temperatures of annealing were structurally characterized by x-ray diffraction and Fourier transform Raman spectroscopy measurements. Quantum-mechanical calculations showed that the local disorder in the cluster of the network modifiers Sr has a very important role in the charge transfer. The experimental and theoretical results are in good agreement, indicating that the generation of the intense visible PL band can be related to short-range order-disorder degree in the scheelite structure. (c) 2006 American Institute of Physics.

Highly intense violet-blue light emission at room temperature in structurally disordered SrZrO3 powders

Violet-blue photoluminescence was produced at room temperature in a structurally disordered SrZrO3 perovskite structure with a 350.7 nm excitation line. The intensity of this emission was higher than that of any other perovskites previously studied. The authors discuss the role of structural order-disorder that favors the self-trapping of electrons and charge transference, as well as a model to elucidate the mechanism that triggers photoluminescence. In this model the wide band model, the most important events occur before excitation. (c) 2007 American Institute of Physics.

Room temperature co-precipitation of nanocrystalline CeO2 and Ce0.8Gd0.2O1.9-delta powder

This paper describes a simple method to co-precipitate CeO2 and Ce0.8Gd0.2O1.9-delta with ammonium hydroxide from solvents such as: water, ethylene glycol, ethyl alcohol and isopropyl alcohol. Characterization by Raman spectroscopy and XRD evidenced the formation of a solid solution of gadolinium-doped ceria at room temperature. Nanometric particles with crystallite size of 3.1 nm were obtained during synthesis using ethyl alcohol as solvent. This is a promising result compared with those mentioned in the literature, in which the smallest crystallite size reported was, 6.5 nm. (c) 2006 Elsevier B.V. All rights reserved.