First‐principle investigation of strain effects on the electronic properties of germanium nanowires

Using the GGA functional in density functional theory, the effects of axial strain on the band structure and effective mass of narrow [110] and [100] germanium nanowires are investigated. It is observed that both compressive and tensile strain cause indirect‐to‐direct bandgap transitions. One percent of tensile strain can cause a 40 meV change in the bandgap of [110] nanowires. Effective masses of electrons and holes are subject to a change of 3–4 times in the strain‐induced transition point. This change translates into a density of state modulation which opens new possibilities for the construction of Ge nanowire‐based sensors. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Investigation of n-type donor defects in Co-doped ZnO

We investigate using density functional theory (DFT) the electronic structure of (∼3%) Co-doped ZnO in the presence of native n-type donor defects such as V_O and Zn_I. In particular, we apply a pseudopotential-based self-interaction correction (pseudo-SIC) scheme as an improvement to the local spin-density approximation (LSDA). This overcomes major short comings of the LSDA in describing Co-doped ZnO. Donor+dopant pair complexes such as Co–V_O and Co–Zn_I are studied as relevant magnetic centres for long-range magnetic interactions at low-dopant concentrations. We find that complex formation is energetically favourable but the inter-complex magnetic coupling is too weak to account for room temperature ferromagnetism in ZnO:Co     

High‐pressure high‐temperature synthesis of Rh2O3‐II‐type In2O3 polymorph

The metastability of the bixbyite‐ and corundum‐type In₂O₃ polymorphs up to 33 GPa (at room temperature) is shown. While compressed (in diamond anvil cells) and laser‐heated, both polymorphs undergo a phase transition to the Rh₂O₃‐II‐type structure (space group Pbcn, No. 60). The direct transition from bixbyite to Rh₂O₃‐II structure has not yet been observed for any other oxide.

     

Enhanced piezoelectric properties of sodium bismuth titanate (Na0.5Bi4.5Ti4O15) ceramics with B‐site cobalt modification

The piezoelectric properties of the cobalt‐modified sodium bismuth titanate (Na_0.5Bi_4.5Ti₄O₁₅, NBT) piezoelectric ceramics were investigated. The piezoelectric properties of NBT ceramics were significantly enhanced by cobalt modification. The Curie temperature T_C and piezoelectric constant d₃₃ for the 0.3 wt% cobalt‐modified NBT ceramics (NBT‐C3) were found to be 663 °C and 30 pC/N, respectively. Thermal annealing studies presented that the cobalt‐modified NBT ceramics possess stable piezoelectric properties, demonstrating that the cobalt‐modified NBT‐based ceramics are promising candidates for high temperature piezoelectric applications. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The effect of Fe and Ru substitution on the superconductivity in MgCNi3

We report the effects of partial substitutions of the VIIIa elements: Fe (3d) and Ru (4d) in the intermetallic perovskite superconductor MgCNi₃. In both the MgCNi_3−xRu_x and MgCNi_3−xFe_x systems, the superconducting critical temperature (T_C) decreases monotonically as x is increased. T_C decreases more slowly in the case of Ru, suggesting that the 3d electrons in Fe are magnetically pair breaking. This is supported by the normal state magnetic susceptibility measurements (χ), which shows that χ increases with Fe and decreases with Ru doping. No ferromagnetism is observed in either system.     

Nanoscale resistive switching in SrTiO3 thin films

The local conductivity of SrTiO₃ thin films epitaxially grown on SrRuO₃‐buffered SrTiO₃ single crystals has been investigated in detail with an atomic force microscope equipped with a conducting tip (LC‐AFM). These experiments demonstrate that the conductivity of SrTiO₃ thin films originates from nanoscale well‐conducting filaments connecting the surface to the SrRuO₃ bottom electrode. The electrical conduction of the filaments is shown to be reversibly modulated over several orders of magnitude by application of an appropriate electrical field. We analyze the resistive switching by addressing individual filaments with the AFM tip as well as by scanning areas up to the µm scale. Temperature dependent measurements reveal that resistive switching on a macroscopic scale can be traced down to the insulator‐to‐metal transition of the independently switchable filaments. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Optical management in high‐efficiency thin‐film silicon micromorph solar cells with a silicon oxide based intermediate reflector

In the effort to increase the stable efficiency of thin film silicon micromorph solar cells, a silicon oxide based intermediate reflector (SOIR) layer is deposited in situ between the component cells of the tandem device. The effectiveness of the SOIR layer in increasing the photo‐carrier generation in the a‐Si:H top absorber is compared for p–i–n devices deposited on different rough, highly transparent, front ZnO layers. High haze and low doping level for the front ZnO strongly enhance the current density (J_sc) in the μc‐Si:H bottom cell whereas J_sc in the top cell is influenced by the angular distribution of the transmitted light and by the reflectivity of the SOIR related to different surface roughness. A total J_sc of 26.8 mA/cm² and an initial conversion efficiency of 12.6% are achieved for 1.2 cm² cells with top and bottom cell thicknesses of 300 nm and 3 μm, and without any anti‐reflective coating on the glass. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs

The electric field gradient resulting from Ta substitutional defect in normal monoclinic phase is studied using all-electron ab initio NFP-LMTO method. Hyperfine parameters in Pbca and Pnma phases have also been calculated to determine the usefulness of quadrupolar interactions in the investigation of phase diagrams under hydrostatic pressure. Predictions for hyperfine parameters in high temperature P42nmc and Fm3m phases were also developed. Given the donor behavior of Ta in HfO₂, two charge states, 0 and +1, have been studied for each phase. Although HFI do not vary significantly with charge, it was determined that for a Ta+1 in P21/c phase hyperfine parameters is consistent with experimental results. Quadrupolar interactions for transitions to denser phases show important variations with respect to that of the normal phase: asymmetry parameter for Pbca and the electric field gradient for Pnma both increase substantially. At high temperature phases, drastic decrease in both EFG and asymmetry parameter in P42nmc is observed, while they almost vanish in Fm3m.     

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

The photoconductivity of BaTiO_2.5 with oxygen vacancy has been studied by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The ground-state structure of BaTiO_2.5 is obtained by minimization of the total energy. The partial densities of states show that the occupied states at the bottom of the conduction band have primarily Ti d orbital character. The photoconductivity shows that two novel features, in the low energy side, can be attributed to the intraband transition of free electronic carriers in the vicinity of the Fermi level and the interband transition of the Ti 3d(yz) related band states, to the Ti 3d(xy,xz) related band states, respectively. In addition, it is also found that the anisotropy of photoconductivity is enhanced because of the introduction of oxygen vacancy. The system can show the conductive behavior of electronic carriers, which is qualitatively in agreement with a recent experimental finding.     

High‐temperature stability of Au/p‐type diamond Schottky diode

Rectification properties of Au Schottky diodes were investigated in high‐temperature operation. These diodes were fabricated on a p‐type diamond single crystal using the vacuum‐ultraviolet light/ozone treatment. The ideality factor n of the Schottky diodes decreased monotonically with increasing measurement temperature whereas the Schottky barrier height ?_b increased, and ?_b reached 2.6 eV at 550 K with n of 1.1. Through high temperature heating at 870 K, the mean value of ?_b at 300 K changed permanently from 2.2 eV to 1.1 eV. Decrease of ?_b might originate from a dissolution of oxygen termination at the Au/diamond interface. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Novel post‐process for the passivation of a CMOS biosensor

Sensors, which are designed and fabricated in complementary metal oxide semiconductor (CMOS) technology, have become increasingly important in the field of bioelectronics. The standardized industry processes enable a fast, cheap, and reliable fabrication of biosensor devices with integrated addressing and processing units. However, the interfacing of such chips with a liquid environment has been a challenge in recent years. Especially for interfacing living cells with CMOS biosensors different elaborate post‐processes have been proposed. In this article we describe a novel and single step passivation of a CMOS biosensor using a bio‐compatible high‐permittivity thin film, which can be directly applied to the top aluminium layer of a CMOS process. The aluminium oxide and hafnium oxide multi‐layer thin films were prepared using atomic layer deposition at low process temperatures. Electrical I –V and capacitance measurements as well as electrochemical leakage current measurements were performed on films grown on aluminium bottom electrodes. The films showed a very low leakage current and were stable up to 6 V at a thickness of just 50 nm. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Band bending and quasi‐2DEG in the metallized β‐SiC(001) surface

We study the mechanism leading to the metallization of the β‐SiC(001) Si‐rich surface induced by hydrogen adsorption. We analyze the effects of band bending and demonstrate the existence of a quasi‐2D electron gas, which originates from the donation of electrons from adsorbed hydrogen to bulk conduction states. We also provide a simple model that captures the main features of the results of first‐principles calculations, and uncovers the basic physics of the process. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

First‐principles study of the electronic structure and the associated magnetism of carbon‐doped TiO2

Based on first‐principles calculations, the electronic structure and the associated magnetism of carbon‐doped rutile TiO₂ have been investigated in the frame of the generalized gradient approximation (GGA). We find that the carbon substitutional oxygen ions can induce a magnetic moment of about 2.0µ_B/C, but the carbon substitutional titanium cannot provide any magnetism. Graphics of the spin density show that the magnetism is from the structure distortion around the carbon substitutional oxygen ions in the (110) plane of primitive TiO₂. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Raman study of photo‐induced degradation of the Ru(II) complex adsorbed on nanocrystalline TiO2 films

Photo‐induced degradation of a monolayer of the Ru(II) complex adsorbed on anatase TiO₂ thin films was studied by using resonant micro‐Raman spectroscopy. We developed two contrastive experiments to analyze the degradation mechanism. An exponential decay law was found when the dye was irradiated in the absence of a reducing agent. While the sensitized TiO₂ thin film electrode was covered by the I^–/I₃^– redox couple, the dye degradation exhibited a slowed linear decay. The experimental result was compared and the degradation mechanism was analyzed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

First principle study of the cation vacancy in anatase TiO2

Based on first principle FP‐LAPW calculations, we have studied the electronic and magnetic properties of anatase TiO₂ with Ti cation vacancy. We find that the Ti cation vacancy defect can induce a magnetic moment of about 4μ_B/supercell. The magnetic moment mainly comes from p‐orbitals of O atoms which surround the Ti vacancy. We also find that the two Ti vacancies in anatase always coupled ferromagnetically. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The impact of twinning on the local texture of chalcopyrite‐type thin films

Twinning in a CuInS₂ layer in a completed thin‐film solar cell was analyzed by means of electron backscatter diffraction. This technique revealed the microstructure of the CuInS₂ thin films and local orientation relationships between the grains. At various locations within the layer it was possible to retrace how twinning occurred comparing the local orientations with the theoretically possible changes in orientation by twinning. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

     

Time‐resolved ultrafast carrier dynamics in as‐grown nanocrystalline silicon films: the effect of film thickness and grain boundaries

In this letter, we have studied transient photoinduced absorption in as‐grown nanocrystalline silicon films with thickness varied from 5 to 30 nm. Effects of quantum confinement (QC) in z ‐direction and grain boundary distortions alter the carrier dynamics of these films considerably. Based on the determination of critical points in the first Brillouin zone of the band structure of materials, we have time‐resolved the relaxation times of surface‐related states and indirect valleys. When decreasing the film thickness down to the QC limit (∼10 nm) new ultrafast relaxation mechanisms start to play a dominant role in carrier dynamics due to the topological disordering of these ultrathin films. These relaxation mechanisms seem to be related with the traping/de‐traping of the excited carriers prior to recombination. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Layer‐by‐layer fabrication of hierarchical structures in sol–gel templated thin titania films

The fabrication of titania nanostructures with hierarchical order of different structural levels is investigated. The nanostructures are prepared with a diblock‐copolymer assisted sol–gel process. By iterative spin‐coating of the solution onto silicon substrates a thin polymer‐nanocomposite film is deposited and transformed to purely anatase titania nanostructures via calcination. In total, this procedure is repeated three times on top of the substrate. The approach is monitored with grazing incidence small angle X‐ray scattering after each fabrication step. With scanning electron microscopy the final hierarchical structure is imaged. From the characterization different structural levels are clearly identified.

     

Effects of Ca substitution on the phonon anomalies in the Raman scattering of YBa<Subscript>2</Subscript>Cu<Subscript>4</Subscript>O<Subscript>8</Subscript>

We report on the temperature dependence of the frequencies and linewidths in the phonon Raman scattering for Y _1-y Ca y Ba ₂ Cu ₄ O ₈ system ( y = 0 - 0.15). The phonon anomalies above T _c of the frequencies are observed for the out-of-phase O(2)-O(3) A _g and O(4) A _g modes, and these onset temperatures decrease with increasing Ca content. These features are consistent with the spin-gap behaviors associated with Ca doping reported previously. Furthermore, we find that the smaller gap exists near or just above the Ba phonon frequency at in the undoped samples and its energy increases with Ca doping. Received 9 June 1999     

Effects of B′-site transition metal on the properties of double perovskites Sr2FeMO6 (M=Mo, W): B′ 4d-5d system

The crystal structure, magnetic and magnetotransport properties of the variation of B′-site transition metal in Sr₂FeMO₆ (M=Mo, W) with double perovskites structure have been investigated systematically. Measurements of magnetization vs. temperature at H=5 T show that Sr₂FeMoO₆ is a ferromagnet and Sr₂FeWO₆ is an antiferromagnet with T_N∼35 K. Additionally, the large magnetoresistance ratio (MR) of ∼22% (H=3 T) at room temperature (RT) was observed in the Sr₂FeWO₆ compound. However, the Sr₂FeMoO₆ compound did not show any significant MR even at high fields and RT (MR∼1%; H=3 T and 300 K). The implications of these findings are supported by band structure calculations to explain the interaction between the 4d(Mo) and 5d(W) orbitals of transition metal ions and oxygen ions.