The electronic structures and optical properties of Y-doped ZnO are calculated using first-principles calculations.It is found that the replacement of Zn by the rare-earth element Y presents a shallow donor,and the Fermi level moves into the conduction band(CB).The high dispersion and s-type character of CB is expected to result in an increase in conductivity.Moreover,the absorption spectrum of the Y-doped ZnO system exhibits a slight blue shift with an increase of Y concentration,and a higher transparency in visible light is expected.Therefore,the Y-doping in ZnO would enhance the mobility and hence increase the electrical conductivity without sacrificing the optical transparency,which is essential for the improvement of ZnO's behavior and its performance in extension applications.
ZnO film with claviform structure was synthesized on quartz substrates through a hydrothermal method at 90℃. The microstructure of the film is composed of clusters of submicrometer rods, which therefore endues the film with good superhydrophobicity. Meanwhile, the film with such tanglesome structure also shows highly crystalline quality testified by a strong ultra-violet （UV） emission and very low deep-level emission observed on the photoluminescence （PL） spectrum as well as high transparence of about 89% transmittance in visible light range.
This review covers structural, electronic, and hydrogen storage properties of carbon-based materials with doped metals under electric fields with different orientations and intensities, which are determined by density functional theory （DFT） simulations. The special application case is considered in investigating variations of electronic structures, binding, and hydrogen storage properties. External fields that are often met in practical applications lead to changes of the above properties.
Nanocrystalline Cu with average grain sizes ranging from ～ 24.4 to 131.3 nm were prepared by the electric brushplating technique.Nanoindentation tests were performed within a wide strain rate range,and the creep process of nanocrystalline Cu during the holding period and its relationship to dislocation and twin structures were examined.It was demonstrated that creep strain and creep strain rate are considerably significant for smaller grain sizes and higher loading strain rates,and are far higher than those predicted by the models of Cobble creep and grain boundary sliding.The analysis based on the calculations and experiments reveals that the significant creep deformation arises from the rapid absorption of high density dislocations stored in the loading regime.Our experiments imply that stored dislocations during loading are highly unstable and dislocation activity can proceed and lead to significant post-loading plasticity.
Nanocrystalline Cu film with a mirror surface finishing is prepared by the electric brush-plating technique. The as- prepared Cu film exhibits a superhydrophilic behavior with an apparent water contact angle smaller than 10°. A subsequent increase in the water contact angle and a final wetting transition from inherent hydrophilicity with water contact angle smaller than 90° to apparent hydrophobicity with water contact angle larger than 90° are observed when the Cu film is subjected to natural aging. Analysis based on the measurement of hardness with nanoindentation and the theory of the bond-order-length-strength correlation reveals that this wetting variation on the Cu film is attributed to the relaxation of residual stress generated during brush-plating deposition and a surface hydrophobization role associated with the broken bond polarization induced by surface nanostructure.
Phosphate-manganese, tannic acid and vanadium conversion coatings were proposed as an effective pre-treatment layer between electroless Ni-P coating and AZ91D magnesium alloy substrate to replace the traditional chromate plus HF pre-treatment. The electrochemical results show that the chrome-free coatings plus electroless Ni-P coating on the magnesium alloy has the lowest corrosion current density and most positive corrosion potential compared with chromate plus electroless Ni-P coating on the magnesium alloy. These proposed pre-treatment layers on the substrate reduce the corrosion of magnesium during plating process, and reduce the potential difference between the matrix and the second phase. Thus, an electroless Ni-P coating with fine crystalline and dense structure was obtained, with preferential phosphorus content, low porosity, good corrosion-resistance and strengthened adhesion than the chromate plus electroless Ni-P.
Optical and electronic properties of Zn_(1−x)Mg_(x)O ternary alloys of wurtzite structure are calculated by using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction.The use of the𝑈parameter on Zn-3d𝑑and O-2p𝑝orbits is obviously crucial,which can improve the GGA to predict the electronic properties and bandgap of the Zn_(1−x)Mg_(x)O(0≤𝑥≤0.25)system reasonably.It is further demonstrated that the bandgap widens with an increasing Mg concentration from 3.217 eV of ZnO to 3.877 eV of Zn0.75Mg0.25O.Therefore,the theoretical results show that Zn_(1−x)Mg_(x)O ternary alloys are potential candidates for optoelectronic materials,especially for UV photon emitters and detectors.
Cu-doped TiO2 nanoparticles with different doping contents from 0 to 2.0% （mole fraction） were synthesized through sol-gel method. X-ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS） and field emission scanning electron microscope （FE-SEM） were used to characterize the crystalline structure, chemical valence states and morphology of TiO2 nanoparticles. UV-Vis absorption spectrum was used to measure the optical absorption property of the samples. The photocatalytic performance of the samples was characterized by degrading 20 mg/L methyl orange under UV-Vis irradiation. The results show that the Cu-doped TiO2 nanoparticles exhibit a significant increase in photocatalytic performance over the pure TiO2 nanoparticles, and the TiO2 nanoparticles doped with 1.0% Cu show the best photocatalytic performance. The improvement in photocatalytic performance is attributed to the enhanced light adsorption in UV-Vis range and the decrease of the recombination rate of photoinduced electron-hole oair of the Cu-doped TiO2 nanoparticles.
Y and Cd co-doped ZnO nanopowders were prepared via chemical precipitation method in order to modify the band gap and increase the luminescent intensity. The structures and optical properties of the as-synthesized samples were characterized by X-ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS） and photoluminescence （PL）. The effects of Y and Cd ions on the optical properties of the samples were studied. Doping of Y into ZnO evidently increases the intensity of UV emission, or co-doping of Y and Cd enhances the UV emission, narrows the band gap of ZnO and hence red shifts the UV emission at the same time. Therefore, Y and Cd co-doped ZnO nanopowders exhibit an intense violet emission in the room temperature PL spectrum, which could be a potential candidate material for optoelectronic applications.
