Oxygen-mediated electron transport through hybrid silicon-organic interfaces

We investigate from first principles the electronic and transport properties of hybrid organic/silicon interfaces of relevance to molecular electronics. We focus on conjugated molecules bonded to hydrogenated Si through hydroxyl or thiol groups. The electronic structure of the systems is addressed within density functional theory, and the electron transport across the interface is directly evaluated within the Landauer approach. The microscopic effects of molecule-substrate bonding on the transport efficiency are explicitly analyzed, and the oxygen-bonded interface is identified as a candidate system when preferential hole transfer is needed.

Confinement and surface effects in B and P doping of silicon nanowires

Several experimental groups have achieved effective n- and p-type doping of silicon nanowires (SiNWs). However, theoretical analyses on ultrathin SiNWs suggest that dopants tend to segregate to their surfaces, where they would combine with defects such as dangling bonds (DB), becoming electronically inactive. Using fully ab initio calculations, we show that the differences in formation energies among surface and core substitutional sites decrease rapidly as the diameters of the wires increase, indicating that the dopants will be uniformly distributed. Moreover, occurrence of the electronically inactive impurity/DB complex rapidly becomes less frequent for NWs of larger diameters. We also show that the high confinement in the ultrathin SiNWs causes the impurity levels to be deeper than in the silicon bulk, but our results indicate that for NWs of diameters larger than approximately 3 nm the impurity levels recover bulk characteristics. Finally, we show that different surfaces will lead to different dopant properties in the gap.

Study of sodium tellurite glass using the thermally stimulated depolarization current technique (TSDC)

In order to have a better understanding of the role of the structure and the defects involved in the polarization processes in an 85TeO(2)-15Na(2)O mol% glass, we used the thermally stimulated depolarization currents (TSDC technique). The TSDC of the non-irradiated sample presented a strong negative peak of current at the temperature of 340 K, preceded by a relatively weak positive peak at about 300 K. after different d.c. voltages of 1200, 1500 and 2000 V were applied. No response was obtained with 1000 V. but the peak intensity increased considerably for voltages above 1200 V. After gamma-irradiation of 25 and 50 KGy doses, a depolarization of the negative peak was observed in the sample submitted to 25 KGy, whereas for the sample irradiated with 50 KGy, six TSDC peaks appeared at regular intervals of 5 KGy, in the temperature range of 100 and 300 K. Crown Copyright (C) 2010 Published by Elsevier B.V. All rights reserved.

Ab initio study of the electronic and optical properties of sillimanite (Al(2)SiO(5)) crystal

Ab initio calculations based on the density functional theory (DFT) are used to investigate the electronic and optical properties of sillimanite. The geometrical parameters of the unit cell, which contain 32 atoms, have been fully optimized and are in good agreement with the experimental data. The electronic structure shows that sillimanite has an indirect band gap of 5.18 eV. The complex dielectric function and optical constants, such as extinction coefficient, refractive index, reflectivity and energy-loss spectrum, are calculated. The optical properties of sillimanite are discussed based on the band structure calculations. It is shown that the O-2p states and Al-3s, Si-3s states play the major role in optical transitions as initial and final states, respectively. (C) 2011 Elsevier B.V. All rights reserved.

Infrared emission and defect centres in Er and Yb codoped Y(3)Al(5)O(12) phosphors

YAG phosphor powders doped/codoped with Er(3+)/(Er(3+) + Yb(3+)) have been synthesised by using the solution combustion method. The effect of direct pumping into the (4)I(11/2) level under 980 nm excitation of doped/codoped Er(3+)/Yb(3+)-Er(3+) in Y(3)Al(5)O(12) (YAG) phosphor responsible for an infrared (IR) emission peaking at similar to 1.53 mu m corresponding to the (4)I(13/2)->(4)I(15/2) transition has been studied. YAG exhibits three thermally-stimulated luminescence (TSL) peaks at around 140A degrees C, 210A degrees C and 445A degrees C. Electron spin resonance (ESR) studies were carried out to identify the centres responsible for the TSL peaks. The room temperature ESR spectrum of irradiated phosphor appears to be a superposition of two distinct centres. One of the centres (centre I) with principal g-value 2.0176 is identified as O(-) ion, while centre II with an isotropic g-factor 2.0020 is assigned to an F(+) centre (singly ionised oxygen vacancy). An additional defect centre is observed during thermal-annealing experiments and this centre (assigned to F(+) centre) seems to originate from an F-centre (oxygen vacancy with two electrons) and these two centres appear to correlate with the observed high-temperature TSL peak in YAG phosphor.

Application of computed tomography images in the evaluation of magnetic nanoparticles biodistribution

In this work we evaluate the effectiveness of computed tomography images as a tool to determine magnetic nanoparticle biodistribution over biological tissues. For this purpose, tomography images for magnetic nanoparticles, composed of Fe(3)O(4), coated with 2,3-dimercaptosuccinic acid (DMSA), were generated at several material concentrations. The comparison of CT numbers, calculated from these images generated at clinical conditions, with typical CT numbers for biological tissues, shows that the detection of nanoparticle in most tissues is only possible for high material concentrations. (C) 2010 Elsevier B.V. All rights reserved.

Luminescence and defect centres in MgSrAl(10)O(17):Sm(3+) phosphor

An efficient reddish orange emission MgSrAl(10)O(17):Sm(3+) phosphor was prepared by the combustion method. The phosphor has been characterized by X-ray diffraction, scanning electron microscopy, thermogravimetric analysis measurements. Photoluminescence spectrum revealed that samarium ions are present in trivalent oxidation states. The phosphor exhibits two thermally stimulated luminescence (TSL) peaks at 210 degrees C and 450 degrees C. Electron spin resonance studies were carried out to identify the defect centres responsible for the TSL process in MgSrAl(10)O(17):Sm(3+) phosphor. Three defect centres have been identified in irradiated phosphor and these centres are tentatively assigned to an O(-) ion and F(+) centres. O(-) ion (hole centre) correlates with the 210 degrees C TSL peak while one of the F+ centres (electron centre) appears to relate to the 450 degrees C TSL peak. (C) 2010 Elsevier B.V. All rights reserved.

Correlation between electron paramagnetic resonance and thermoluminescence in natural sodalite

Samples of natural sodalite, Na(8)Al(6)Si(6)O(24)Cl(2), submitted to gamma irradiation and to thermal treatments, have been investigated using the thermoluminescence (TL) and electron paramagnetic resonance (EPR) techniques. Both, natural and heat-treated samples at 500A degrees C in air for 30 min, present an EPR signal around g = 2.01132 attributed to oxygen hole centers. The EPR spectra of irradiated samples show an intense line at g = 2.0008 superimposed by a hyperfine multiplet of 11 lines due to an O(-) ion in an intermediate position with respect to two adjacent Al nuclei. In the TL measurements, the samples were annealed at 500A degrees C for 30 min and then irradiated with gamma doses varying from 0.001 to 20 kGy. All the samples have shown TL peaks at 110, 230, 270, 365, and 445A degrees C. A correlation between the EPR g = 2.01132 line and the 365A degrees C TL peak was observed. A TL model is proposed in which a Na(+) ion acts as a charge compensator when an Al(3+) ion replaces a Si(4+) lattice ion. The gamma ray destruction of the Al-Na complex provides an electron trapped at the Na and a hole trapped at a non-bridging oxygen ion adjacent to the Al(3+) ion.

Synthesis and characterization of phosphate glass microspheres for radiotherapy applications

Class microspheres containing the radioisotope (32)P, a beta(-) particle emitter, and half-life of 14.3 days, can be easily introduced in specific human organs such as liver, pancreas. and uterus to kill cancer cells. In the present work phosphate glass microspheres were produced with different compositions and particle size distribution in the range of 20- 30 mu m. Two different thermal processes were used to spherodize glass particles originally with irregular shapes. Samples were characterized by X-rays diffraction to check the amorphous structure, energy dispersive X-rays fluorescence spectroscopy to determine the final glass composition, and Fourier transformed infrared spectroscopy to determine the structural groups in the glass structure. The dissolution rate of glass samples in water was determined at 90 degrees C, and in simulated body fluid (SBF) at 37 degrees C. Classes with dissolution rates close to 10(-5) g/(cm(2) day) were obtained, which make them suitable for the present application. Scanning electron microscopy was used to evaluate the shape of the microspheres before and after the dissolution tests. The cytotoxicity tests showed that these microspheres can be used for biological applications. (C) 2008 Elsevier B.V. All rights reserved.

Thermoluminescence, electron paramagnetic resonance and optical absorption in natural and synthetic rhodonite crystals

Thermoluminescence, electron paramagnetic resonance and optical absorption properties of rhodonite, a natural silicate mineral, have been investigated and compared to those of synthetic crystal, pure and doped. The TL peaks grow linearly for radiation dose up to 4 kGy, and then saturate. In all the synthetic samples, 140 and 340 degrees C TL peaks are observed; the difference occurs in their relative intensities, but only 340 degrees C peak grows strongly for high doses. Al(2)O(3) and Al(2)O(3) + CaO-doped synthetic samples presented several decades intenser TL compared to that of synthetic samples doped with other impurities. A heating rate of 4 degrees C/s has been used in all the TL readings. The EPR spectrum of natural rhodonite mineral has only one huge signal around g = 2.0 with width extending from 1,000 to 6,000 G. This is due to Mn dipolar interaction, a fact proved by numerical calculation based on Van Vleck dipolar broadening expression. The optical absorption spectrum is rich in absorption bands in near-UV, visible and near-IR intervals. Several bands in the region from 540 to 340 nm are interpreted as being due to Mn(3+) in distorted octahedral environment. A broad and intense band around 1,040 nm is due to Fe(2+). It decays under heating up to 900 degrees C. At this temperature it is reduced by 80% of its original intensity. The pink, natural rhodonite, heated in air starts becoming black at approximately 600 degrees C.

Electronic and optical properties of grossular garnet (Ca(3)Al(2)Si(3)O(12)): An ab initio study

The electronic and optical properties of grossular garnet are investigated using density functional theory (DFT) within generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the experiment data. The electronic structure shows that grossular has a direct band gap of 5.22 eV. The dielectric functions, reflective index, extinction coefficient, reflectivity and energy-loss spectrum are calculated. The optical properties of grossular are discussed based on the band structure calculations. The O 2p states and Si 3s play a major role in these optical transitions as initial and final states, respectively. The absorption spectrum is localized in the ultraviolet range between 30 and 250 nm. Finally, we concluded that pure grossular crystal does not absorb radiation in the visible range. (c) 2009 Elsevier B.V. All rights reserved.

Goethite (alpha-FeOOH) Nanorods as Suitable Antiferromagnetic Substrates

We propose goethite nanorods as suitable anti-ferromagnetic substrates. The great advantage of using these inorganic nanostructures as building blocks comes from the fact that it permits the design and fabrication of colloidal and supracolloidal assemblies knowing first their magnetic characteristics. As a proof of concept, we have developed mix multifunctional systems, driving on the surface of these AFM substrates, cobalt ferrite nanoparticles (the study of bimagnetic systems opens new degrees of freedom to tailor the overall properties and offers the Meiklejohn-Bean paradigm, but inverted), a silica shell (protection purposes, but also as a tailored spacer that permits controlling magnetic interactions), and metallic gold clusters (seeds that can favor the acquisition of optical or catalytic properties).

Magnetic and optical characterization of Mn-doped PbS nanocrystals supported in oxide glass matrix

The evidence of successful growth of Mn-doped PbS (Pb(1-x)Mn(x)S) nanocrystals (NCs) in SiO(2)-Na(2)CO(3)-Al(2)O(3)-PbO(2)-B(2)O(3) template, using the fusion method, is reported on in this study. The as-grown Pb(1-x)Mn(x)S NC is characterized using optical absorption, electron paramagnetic resonance, and atomic force microscopy. The data are discussed in terms of two distinct scenarios, namely a core-doped and a shell-doped nanostructure. (C) 2008 Elsevier B.V. All rights reserved.

Associating biosensing properties with the morphological structure of multilayers containing carbon nanotubes on field-effect devices

The control of molecular architecture provided by the layer-by-layer (LbL) technique has led to enhanced biosensors, in which advantageous features of distinct materials can be combined. Full optimization of biosensing performance, however, is only reached if the film morphology is suitable for the principle of detection of a specific biosensor. In this paper, we report a detailed morphology analysis of LbL films made with alternating layers of single-walled carbon nanotubes (SWNTs) and polyamidoamine (PAMAM) dendrimers, which were then covered with a layer of penicillinase (PEN). An optimized performance to detect penicillin G was obtained with 6-bilayer SWNT/PAMAM LbL films deposited on p-Si-SiO(2)-Ta(2)O(5) chips, used in biosensors based on a capacitive electrolyte-insulator-semiconductor (EIS) and a light-addressable potentiometric sensor (LAPS) structure, respectively. Field-emission scanning electron microscopy (FESEM) and atomic force microscopy (AFM) images indicated that the LbL films were porous, with a large surface area due to interconnection of SWNT into PAMAM layers. This morphology was instrumental for the adsorption of a larger quantity of PEN, with the resulting LbL film being highly stable. The experiments to detect penicillin were performed with constant-capacitance (Con Cap) and constant-current (CC) measurements for EIS and LAPS sensors, respectively, which revealed an enhanced detection signal and sensitivity of ca. 100 mV/decade for the field-effect sensors modified with the PAMAM/SWNT LbL film. It is concluded that controlling film morphology is essential for an enhanced performance of biosensors, not only in terms of sensitivity but also stability and response time. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Capacitive electrolyte-insulator-semiconductor structures functionalised with a polyelectrolyte/enzyme multilayer: New strategy for enhanced field-effect biosensing

A novel strategy for enhanced field-effect biosensing using capacitive electrolyte-insulator-semiconductor (EIS) structures functionalised with pH-responsive weak polyelectrolyte/enzyme or dendrimer/enzyme multilayers is presented. The feasibility of the proposed approach is exemplarily demonstrated by realising a penicillin biosensor based on a capacitive p-Si-SiO(2) EIS structure functionalised with a poly(allylamine hydrochloride) (PAH)/penicillinase and a poly(amidoamine) dendrimer/penicillinase multilayer. The developed sensors response to changes in both the local pH value near the gate surface and the charge of macromolecules induced via enzymatic reaction, resulting in a higher sensitivity. For comparison, an EIS penicillin biosensor with adsorptively immobilised penicillinase has been also studied. The highest penicillin sensitivity of 100 mV/dec has been observed for the EIS sensor functionalised with the PAH/penicillinase multilayer. The lower and upper detection limit was around 20 mu M and 10 mM, respectively. In addition, an incorporation of enzymes in a multilayer prepared by layer-by-layer technique provides a larger amount of immobilised enzymes per sensor area, reduces enzyme leaching effects and thus, enhances the biosensor lifetime (the loss of penicillin sensitivity after 2 months was 10-12%). (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim