The structural,electronic and magnetic properties of the 3d TM(V,Cr,Mn,Fe,Co,Ni and Cu) doped ZnO nanotubes:A first-principles study

We have performed the first-principles calculations onto the structural,electronic and magnetic properties of seven 3d transition-metal(TM=V,Cr,Mn,Fe,Co,Ni and Cu) atom substituting cation Zn in both zigzag(10,0) and armchair(6,6) zinc oxide nanotubes(ZnONTs).The results show that there exists a structural distortion around 3d TM impurities with respect to the pristine ZnONTs.The magnetic moment increases for V-,Cr-doped ZnONTs and reaches maximum for Mn-doped ZnONTs,and then decreases for Fe-,Co-,Ni-and Cu-doped ZnONTs successively,which is consistent with the predicted trend of Hund's rule for maximizing the magnetic moments of the doped TM ions.However,the values of the magnetic moments are smaller than the predicted values of Hund's rule due to strong hybridization between p orbitals of the nearest neighbor O atoms of ZnONTs and d orbitals of the TM atoms.Furthermore,the Mn-,Fe-,Co-,Cu-doped(10,0) and(6,6) ZnONTs with half-metal and thus 100% spin polarization characters seem to be good candidates for spintronic applications.

High-quality CdS quantum dots sensitized ZnO nanotube array films for superior photoelectrochemical performance

The surface characteristics of ZnO were synthetically optimized by a self-designed simultaneous etching and W-doping hydrothermal method utilizing as-prepared ZnO nanorod(NR)array films as the template.Benefiting from the etching and regrowth process and the different structural stabilities of the various faces of ZnO NRs,the uniquely etched and W-doped ZnO(EWZ)nanotube(NT)array films with larger surface area,more active sites and better energy band structure were used to improve the photoelectrochemical(PEC)performance and the loading quality of CdS quantum dots(QDs).On the basis of their better surface characteristics,the CdS QDs were uniformly loaded on EWZ NT array film with a good coverage ratio and interface connection;this effectively improved the light-harvesting ability,charge transportation and separation as well as charge injection efficiency during the PEC reaction.Therefore,all the CdS QD-sensitized EWZ NT array films exhibited significantly enhanced PEC performance.The CdS/EWZ-7 composite films exhibited the optimal photocurrent density with a value of 12 mA·cm^(-2),2.5 times higher than that of conventional CdS/ZnO-7 composite films under the same sensitization times with CdS QDs.The corresponding etching and optimizing mechanisms were also discussed.

Photoelectrochemical Properties of Highly Oriented ZnO Nanotube Array Films on ITO Substrates

Highly oriented ZnO nanotube array films on the conducting substrates have been synthesized by a simple hydrothermal method and characterized by scanning electron microscopy (SEM) and UV-Vis spectroscopy. The thin films consisting of laterally fragmentized ZnO nanotubes with controlled orientation have been tested as photoanode in Gr鋞zel-type solar cell. For a sandwich-type cell, with 0.5 mol/L LiI and 0.05 mol/L I2 in propylene carbonate electrolyte, the overall solar energy conversion efficiency reaches 2.3%.

Polyaniline Nanotube-ZnO Composite Materials: Facile Synthesis and Application

Polyaniline nanotubes and PANI-ZnO nanocomposites were prepared by the simplified Template-Free method. The experimental results indicated that the average diameter of Polyaniline nanotubes was approximately 150-200 nm. The average crystallite size of ZnO in PANI-ZnO composites was 27 nm. Moreover, the as-prepared samples were characterized by scanning electron microscopy（SEM）, FT-IR spectroscopy（FTIR） and X-ray diffraction（XRD）. Photocatalytic properties of the obtained samples were investigated by the photodegradation analysis of orange II and methylene orange dye. The as-prepared PANIZnO nanocomposites exhibited much higher photocatalytic activity than pure PANI nanotubes. During 2 h photocatalytic courses under UV irradiation, the degradation ratios of Orange II and methyl orange using PANIZnO nanocomposites were 90.3% and 84.5%, respectively. Furthermore, this method can be extended to prepare other organic-inorganic semiconductor composites based composite catalysts.

Photoanode Activity of ZnO Nanotube Based Dye-Sensitized Solar Cells

Vertical ZnO nanotube （ZNT） arrays were synthesized onto an indium doped tin oxide （ITO） glass substrate by a simple electrochemical deposition technique followed by a selective etching process. Scanning electron microscopy （SEM） showed formation of well-faceted hexagonal ZNT arrays spreading uniformly over a large area. X-ray diffraction （XRD） of ZNT layer showed substantially higher intensity for the （0002） diffraction peak, indicating that the ZnO crystallites were well aligned with their c-axis. Profilometer measurements of the ZNT layer showed an average thickness of -7 μm. Diameter size distribution （DSD） analysis showed that ZNTs exhibited a narrow diameter size distribution in the range of 65-120 nm and centered at -75 nm. The photoluminescence （PL） spectrum measurement showed violet and blue luminescence peaks that were centered at 410 and 480 nm, respectively, indicating the presence of internal defects. Ultra-violet （UV） spectroscopy showed major absorbance peak at ,-348 nm, exhibiting an increase in energy gap value of 3.4 eV. By employing the formed ZNTs as the photo-anode for a dye-sensitized solar cell （DSSC）, a full-sun conversion efficiency of 1.01% was achieved with a fill factor of 54%. Quantum efficiency studies showed the maximum of incident photon-to-electron conversion efficiency in a visible region located at 590-550 nm range.

A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H_2 O Molecules

We have studied the property of single-walled ZnO nanotubes with adsorbed water molecules, and theo- retically designed a new sensor for detecting water molecules using single-waJ1ed ZnO nanotubes using a combination of density functional theory and the non-equilibrium Green＇s function method. Details of the geometric structures and adsorption energies of the H2O molecules on the ZnO nanotube surface have been investigated, Our computational results demonstrate that the formation of hydrogen bonding between the H2O molecules and the ZnO nanotube, and adsorption energies of the H2O molecules on the ZnO nanotube are larger than the adsorption energies of other gas molecules present in the atmospheric environment. Moreover, the current-voltage curves of the ZnO nanotube with and without H2O molecules adsorbed on its surface are calculated, the results of which showed that the H2O molecules form stable adsorption configurations that could lead to the decrease in current. These results suggest that the single-walled ZnO nanotubes are able to detect and monitor the presence of H2O molecules by applying bias voltages.