Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology

Híbridos contendo nanopartículas de ZnO dopadas com Co para potencial liberação controlada de fármaco anticancerígeno

O câncer é uma patologia crescente entre a população atual e segundo a Organização Mundial da Saúde (OMS) está entre as principais causa de morte mundialmente. A relevância do perfil epidemiológico dessa doença desperta interesse em desenvolver materiais que forneçam qualidade de diagnóstico e tratamento. Na busca pela qualidade da saúde, o desenvolvimento de materiais que possam liberar fármacos de forma controlada e em um sítio alvo, tem se tornado cada vez mais intensa, pois estes materiais podem diminuir os efeitos colaterais além de aumentar a porcentagem do medicamento em ação direta com o sítio alvo. Neste contexto, materiais poliméricos híbridos orgânico-inorgânicos do tipo ureasil-poliéter que são biocompatíveis, transparentes e flexíveis permitem a incorporação de uma série de compostos, dentre os quais, nanopartículas e fármacos. Com base nestes argumentos, neste trabalho foi desenvolvido dispositivo de liberação controlada de fármacos formado por materiais poliméricos ureasil-poliéter contendo nanopartículas de ZnO dopadas com cobalto. A conjugação destes diferentes materiais teve como objetivo conferir as propriedades individuais de cada componente no mesmo material: o cobalto devido as suas propriedades magnéticas pode guiar o dispositivo de liberação de fármaco até o órgão doente; o ZnO devido às propriedades luminescentes permite monitorar a posição do dispositivo dentro do corpo humano.

Gas sensor properties of zno nanorods grown by chemical bath deposition

The present work shows a study about the growing of ZnO nanorods by chemical bath deposition (CBD) and its application as gas sensor. It was prepared ZnO nanorods and Au decorated ZnO nanorods and the samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and gas sensing response measurements. The results obtained by XRD show the growth of ZnO phase. It was possible to observe the formation of uniform dense well-aligned ZnO nanorods. The results obtained also revealed that Ag nanoparticles have decorated the surface of ZnO nanorods successfully. Au nanoparticles with diameter of a few nanometers were distributed over the ZnO surface nanorods. The gas sensing response measurements showed a behavior of n type semiconductor. Furthermore, the Au-functionalized ZnO nanorods gas sensors showed a considerably enhanced response at 250 and 300 °C.

Electrical Properties at Grain Boundaries Influenced by Cr3+ Diffusion in SnO2.ZnO.Nb2O5-Films Varistor Prepared by Electrophoresis Deposition

SnO2-based varistors are strong candidates to replace the ZnO-based varistors due to ordering fewer additives to improve its electrical behavior as well as by showing similar nonlinear characteristics of ZnO varistors. In this work, SnO2-nanoparticles based-varistors with addition of 1.0 %mol of ZnO and 0.05 %mol of Nb2O5 were synthesized by chemical route. SnO2.ZnO.Nb2O5-films with 5 μm of thickness were obtained by electrophoretic deposition (EPD) of the nanoparticles on Si/Pt substrate from alcoholic suspension of SnO2-based powder. The sintering step was carried out in a microwave oven at 1000 °C for 40 minutes. Then, Cr3+ ions were deposited on the films surface by EPD after the sintering step. Each sample was submitted to different thermal treatments to improve the varistor behavior by diffusion of ions in the samples. The films showed a nonlinear coefficient (α) greater than 9, breakdown voltage (VR) around 60 V, low leakage current (IF ≈ 10-6 A), height potential barrier above 0.5 eV and grain boundary resistivity upward of 107 Ω.cm.

Growth evolution of self-textured ZnO films deposited by magnetron sputtering at low temperatures

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

Comparative gas sensor response of SnO2, SnO and Sn3O4 nanobelts to NO2 and potential interferents

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

In situ sonochemical synthesis of ZnO particles embedded in a thermoplastic matrix for biomedical applications

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

Effects of time exposure and low power sonochemical treatment on ZnO mesostructures

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

An easy method of preparing ozone gas sensors based on ZnO nanorods

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

The modification of structural and optical properties of nano- and submicron ZnO powders by variation of solvothermal syntheses conditions

Nano- (30-60 nm) and submicron (100-350 nm) ZnO particles were synthesized using solvothermal method at 200 degrees C from an ethanolic solution of zinc acetate dihydrate, applying different reaction conditions, i.e., pH value of precursor and time of the reaction. The X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), UV-vis diffuse reflectance (DR), Raman spectroscopy, and photoluminescence (PL) spectroscopy have been employed for characterization of synthesized ZnO powders. It was shown that the structural, morphological, and optical properties are largely determined by reaction conditions during solvothermal synthesis. The particle crystallinity improves with the decrease of pH value and/or the increase of time of the reaction. The Raman and PL spectra analyses indicate that the oxygen interstitials are dominant intrinsic defects in solvothermally synthesized ZnO powders. It was observed that concentration of defects in wurtzite ZnO crystal lattices slightly changes with the variation of pH value of the precursor and time of the solvothermal reaction. The correlation between structural ordering and defect structure of particles and corresponding growth processes was discussed.

Morphological and electrical evolution of ZnO:Al thin films deposited by rf magnetron sputtering onto glass substrates

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

Microstructural and Nonohmic Properties of ZnO center dot Pr6O11 CoO Polycrystalline System

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

Surface modified Mg-doped ZnO QDs for biological imaging

Fundação Amparo à Pesquisa Estado de São Paulo (FAPESP)

Bio-hydrogen production based on catalytic reforming of volatiles generated by cellulose pyrolysis: an integrated process for ZnO reduction and zinc nanostructures fabrication

The paper presents a process of cellulose thermal degradation with bio-hydrogen generation and zinc nanostructures synthesis. Production of zinc nanowires and zinc nanoflowers was performed by a novel processes based on cellulose pyrolysis, volatiles reforming and direct reduction of ZnO. The bio-hydrogen generated in situ promoted the ZnO reduction with Zn nanostructures formation by vapor–solid (VS) route. The cellulose and cellulose/ZnO samples were characterized by thermal analyses (TG/DTG/DTA) and the gases evolved were analyzed by FTIR spectroscopy (TG/FTIR). The hydrogen was detected by TPR (Temperature Programmed Reaction) tests. The results showed that in the presence of ZnO the cellulose thermal degradation produced larger amounts of H2 when compared to pure cellulose. The process was also carried out in a tubular furnace with N2 atmosphere, at temperatures up to 900 °C, and different heating rates. The nanostructures growth was catalyst-free, without pressure reduction, at temperatures lower than those required in the carbothermal reduction of ZnO with fossil carbon. The nanostructures were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and transmission electron microscopy (TEM). The optical properties were investigated by photoluminescence (PL). One mechanism was presented in an attempt to explain the synthesis of zinc nanostructures that are crystalline, were obtained without significant re-oxidation and whose morphologies are dependent on the heating rates of the process. This route presents a potential use as an industrial process taking into account the simple operational conditions, the low costs of cellulose and the importance of bio-hydrogen and nanostructured zinc.

Al-doping effect on the surface morphology of zno films grown by reactive rf magnetron sputtering

Zinc oxide (ZnO) and aluminum-doped zinc oxide (ZnO:Al) thin films were deposited onto glass and silicon substrates by RF magnetron sputtering using a zinc-aluminum target. Both films were deposited at a growth rate of 12.5 nm/min to a thickness of around 750 nm. In the visible region, the films exhibit optical transmittances which are greater than 80%. The optical energy gap of ZnO films increased from 3.28 eV to 3.36 eV upon doping with Al. This increase is related to the increase in carrier density from 5.9 × 1018 cm−3 to 2.6 × 1019 cm−3 . The RMS surface roughness of ZnO films grown on glass increased from 14 to 28 nm even with only 0.9% at Al content. XRD analysis revealed that the ZnO films are polycrystalline with preferential growth parallel to the (002) plane, which corresponds to the wurtzite structure of ZnO.