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Register a new userHydrogen in Ag-doped ZnO: theoretical calculations
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Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO, involving the preference sites, diffusion behaviors, the electronic structures and vibrational properties. We find that a H atom can migrate to the doped Ag to form a Ag-H complex by overcoming energy barriers of 0.3 - 1.0 eV. The lowest-energy site for H location is the bond center of a Ag-O in the basal plane. Moreover, H can migrate between this site and its equivalent sites with energy cost of less than 0.5 eV. In contrast, dissociation of such a Ag-H complex needs energy of about 1.1 - 1.3 eV. This implies that the Ag-H complexes can commonly exist in the Ag-doped ZnO, which have a negative effect on the desirable p-type carrier concentrations of Ag-doped ZnO. In addition, based on the frozen phonon calculation, the vibrational properties of ZnO with a Ag-H complex are predicted. Some new vibrational modes associated with the Ag-H complex present in the vibrational spectrum of the system.
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Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic transition temperature > 450 K with a low-temperature transition from ferromagnetic to spin-glass state due to canting of the disordered surface spins in the nanoparticle system. Local magnetic probes like EPR and Mossbauer indicate the presence of Fe in both valence states Fe2+ and Fe3+. We argue that the presence of Fe3+ is due to the possible hole doping in the system by cation (Zn) vacancies. In a successive ab-initio electronic structure calculation, the effects of defects (e.g. O- and Zn-vacancy) on the nature and origin of ferromagnetism are investigated for Fe-doped ZnO system. Electronic structure calculations suggest hole doping (Zn-vacancy) to be more effective to stabilize ferromagnetism in Fe doped ZnO and our results are consistent with the experimental signature of hole doping in the ferromagnetic Fe doped ZnO samples.
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband $f-f$ transitions otherwise forbidden in atomic europium. This result coorroborates with recently observed photoluminescence in the visible red region [1].
Long needle-shaped single crystals of Zn1-xCoxO were grown at low temperatures using a molten salt solvent technique, up to x=0.10. The conduction process at low temperatures is determined to be by Mott variable range hopping. Both pristine and cobalt doped crystals clearly exhibit a crossover from negative to positive magnetoresistance as the temperature is decreased. The positive magnetoresistance of the Zn1-xCoxO single crystals increases with increased Co concentration and reaches up to 20% at low temperatures (2.5 K) and high fields (>1 T). SQUID magnetometry confirms that the Zn1-xCoxO crystals are predominantly paramagnetic in nature and the magnetic response is independent of Co concentration. The results indicate that cobalt doping of single crystalline ZnO introduces localized electronic states and isolated Co2+ ions into the host matrix, but that the magnetotransport and magnetic properties are decoupled.
Investigation of phosphate species adsorption/desorption processes was performed on Ag(100) and Ag(111) electrodes in H$_{3}$PO$_{4}$, KH$_{2}$PO$_{4}$ and K$_{3}$PO$_{4}$ solutions by Current-Potential ($j-V$) profiles and Electrochemical Impedance Spectroscopy ($EIS$). We used the equivalent circuit method to fit the impedance spectra. Different electrical equivalent circuits ($EECs$) were employed depending on the potential region that was analyzed. For potentials more negative than the onset of the hydrogen evolution reaction ($her$), a charge transfer resistance (R$_{ct}$) in parallel to the $(RC)$ branches was included. Peaks from $j-V$ profiles were integrated to estimate surface coverage. A reversible process was observed for Ag(hkl)/KH$_{2}$PO$_{4}$ systems, where a value of 0.07 ML was obtained. For Ag(111)/H$_{3}$PO$_{4}$, a coverage of about 0.024 ML was calculated from anodic/cathodic $j-V$ profiles, whereas for Ag(hkl)/K$_{3}$PO$_{4}$ systems different values were obtained from integration of anodic/cathodic peaks due to highly irreversible processes were observed. In the case of Ag(hkl)/K$_{3}$PO$_{4}$, the capacitance (C$_{(phi)}$) plots are well differentiated for the two faces, and co-adsorption of OH$^{-}$ was evaluated from resistance parameters. Characteristic face-specific relaxation times are obtained for each electrode. In addition, it was found that the onset potential of $her$ for Ag(111) at pH=1.60 was about 100 mV more negative compare to Ag(100).
We examine how the photo-induced carriers contribute the thermoelectric transport, i.e. the nature of the photo-Seebeck effect, in the wide-gap oxide semiconductor ZnO for the first time. We measure the electrical conductivity and the Seebeck coefficient with illuminating light. The light illumination considerably changes the Seebeck coefficient as well as the conductivity, which is sensitive to the photon energy of the illuminated light. By using a simple parallel-circuit model, we evaluate the contributions of the photo-induced carriers to the conductivity and the Seebeck coefficient, whose relationship shows a remarkable resemblance to that in doped semiconductors. Our results also demonstrate that the light illumination increases both the carrier concentration and the mobility, which can be compared with impurity-doping case for ZnO. Future prospects for thermoelectrics using light are discussed.
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