Abstract: We propose the concept of a ‘rainbow’ photocatalyst that consists of TiO2 modified with gold-silver alloy nanoparticles of various sizes and compositions, resulting in a broad plasmon absorption band that covers the entire UV–vis range of the solar spectrum. It is demonstrated that this plasmonic ‘rainbow’ photocatalyst is 16% more effective than TiO2 P25 under both simulated and real solar light for pollutant degradation at the solid-gas interface. With this we provide a promising strategy to maximize the spectral response for solar to chemical energy conversion.

Abstract: Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures.

Abstract: A strong in-plane magnetic field drastically alters the low-energy spectrum of bilayer graphene by separating the parabolic energy dispersion into two linear Dirac cones. The effect of this dramatic change on the transport properties strongly depends on the orientation of the in-plane magnetic field with respect to the propagation direction of the charge carriers and the angle at which they impinge on the electrostatic potentials. For magnetic fields oriented parallel to the potential boundaries an additional propagating mode that results from the splitting into Dirac cones enhances the transmission probability for charge carriers tunneling through the potentials and increases the corresponding conductance. Our results show that the chiral suppression of transmission at normal incidence, reminiscent of bilayer graphene's 2 pi Berry phase, is turned into a chiral enhancement when the magnetic field increases, thus indicating a transition from a bilayer to a monolayer-like system at normal incidence. Further, we find that the typical transmission resonances stemming from confinement in a potential barrier are shifted to higher energy and are eventually transformed into antiresonances with increasing magnetic field. For magnetic fields oriented perpendicular to the potential boundaries we find a very pronounced transition from a bilayer system to two separated monolayer-like systems with Klein tunneling emerging at certain incident angles symmetric around 0, which also leaves a signature in the conductance. For both orientations of the magnetic field, the transmission probability is still correctly described by pseudospin conservation. Finally, to motivate the large in-plane magnetic field, we show that its energy spectrum can be mimicked by specific lattice deformations such as a relative shift of one of the layers. With this equivalence we introduce the notion of an in-plane pseudomagnetic field.

Abstract: Strain can strongly impact the performance of III-V tunnel field-effect transistors (TFETs). However, previous studies on homostructure TFETs have found an increase in ON-current to be accompanied with a degradation of subthreshold swing. We perform 30-band quantum mechanical simulations of staggered heterostructure p-n-i-n TFETs submitted to uniaxial and biaxial uniform stress and find the origin of the subthreshold degradation to be a reduction of the density of states in the strained case. We apply an alternative configuration including a lowly doped pocket in the source, which allows to take full benefit of the strain-induced increase in ON-current.

Abstract: In this experimental study, a flowing dielectric barrier discharge operating at atmospheric pressure is used for the splitting of CO2 into O2 and CO. The influence of the applied frequency and plasma power on the microdischarge properties is investigated to understand their role on the CO2 conversion. Electrical measurements are carried out to explain the conversion trends and to characterize the microdischarges through their number, their lifetime,
their intensity and the induced electrical charge. Their influence on the gas and electrode temperatures is also evidenced through optical emission spectroscopy and infrared imaging. It is shown that, in our configuration, the conversion depends mostly on the charge delivered in the plasma and not on the effective plasma voltage when the applied power is modified. Similarly, at constant total current, a better conversion is observed at low frequencies, where a less filamentary discharge regime with a higher effective plasma voltage than that at a higher
frequency is obtained.

Abstract: The electromagnetic analysis of a special class of 3D dielectric lens antennas is described in detail. This new class of lens antennas has a geometrical shape defined by the three-dimensional extension of Gielis formula. The analytical description of the lens shape allows the development of a dedicated semianalytical hybrid modeling approach based on geometrical tube tracing and physical optic. In order to increase the accuracy of the model, the multiple reflections occurring within the lens are also taken into account.

Abstract: Janus gold nanoparticles are of high interest because they allow directed self-assembly and display plasmonic properties. We succeeded in coating gold nanoparticles with two different polymers that form a Janus shell. The spontaneous segregation of two immiscible polymers at the surface of the nanoparticles was verified by NOESY NMR and most importantly by electron microscopy analysis in two and three dimensions. The Janus structure is additionally shown to affect the aggregation behavior of the nanoparticles.

Abstract: We performed single particle deformation experiments on silica-coated gold nanorods under femtosecond (fs) illumination. Changes in the particle shape were analyzed by electron microscopy and associated changes in the plasmon resonance by electron energy loss spectroscopy. Silica-coated rods were found to be more stable compared to uncoated rods but could still be deformed via an intermediate bullet-like shape for silica shell thicknesses of 14 nm. Changes in the size ratio of the rods after fs-illumination resulted in blue-shifting of the longitudinal plasmon resonances. Two-dimensional spatial mapping of the plasmon resonances revealed that the flat side of the bullet-like particles showed a less pronounced longitudinal plasmonic electric field enhancement. These findings were confirmed by finite-difference time-domain (FDTD) simulations. Furthermore, at higher laser fluences size reduction of the particles was found as well as for particles that were not completely deformed yet.

Abstract: Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved.

Abstract: Field water flow processes can be precisely delineated with proper sets of soil hydraulic properties derived from in situ and/or laboratory experiments. In this study we analyzed and compared soil hydraulic properties obtained by traditional laboratory experiments and inverse optimization tension infiltrometer data along the vertical direction within two typical Podzol profiles with sand texture in a potato field. The main goal was to identify proper sets of hydraulic parameters and to evaluate their relevance on hydrological model performance for irrigation management purposes. Tension disc infiltration experiments were carried out at four and five different depths for both profiles at consecutive negative pressure heads of 12, 6, 3 and 0.1 cm. At the same locations and depths undisturbed samples were taken to determine Mualem-van Genuchten (MVG) hydraulic parameters (theta(r), residual water content, theta(s), saturated water content, alpha and n, shape parameters and K-ls, saturated hydraulic conductivity) in the laboratory. Results demonstrated horizontal differences and vertical variability of hydraulic properties. The tension disc infiltration data fitted well in inverse modeling using Hydrus 2D/3D in combination with final water content at the end of the experiment, theta(f). Four MVG parameters (theta(s), alpha, n and field saturated hydraulic conductivity K-fs) were estimated (theta(r) set to zero), with estimated K-ls and alpha values being relatively similar to values from Wooding's solution which used as initial value and estimated theta(s) corresponded to (effective) field saturated water content, theta(f). The laboratory measurement of K-ls yielded 2-30 times higher values than the field method K-fs from top to subsoil layers, while there was a significant correlation between both K-s values (r = 0.75). We found significant differences of MVG parameters theta(s), n and alpha values between laboratory and field measurements, but again a significant correlation was observed between laboratory and field MVG parameters namely K-s, n, theta(s) (r >= 0.59). Assessment of the parameter relevance in 1-D model simulations, illustrated that the model over predicted and under predicted top soil-water content using laboratory and field experiments data sets respectively. The field MVG parameter data set resulted in better agreement to observed soil-water content as compared to the laboratory data set at nodes 10 and 20 cm. However, better simulation results were achieved using the laboratory data set at 30-60 cm depths. Results of our study do not confirm whether laboratory or field experiments data sets are most appropriate to predict soil water fluctuations in a complete soil profile, while field experiments are preferred in many studies. (C) 2016 Elsevier B.V. All rights reserved.

Abstract: The hydrothermal aging stability of 3Y-TZP-xM2O3 (M = La, Nd, Sc) was investigated as a function of 0.02–5 mol% M2O3 dopant content and correlated to the overall phase content, t-ZrO2 lattice parameters, grain size distribution, grain boundary chemistry and ionic conductivity.
The increased aging stability with increasing Sc2O3 content and the optimum content of 0.4–0.6 mol% Nd2O3 or 0.2–0.4 mol% La2O3, resulting in the highest aging resistance, could be directly related to the constituent phases and the lattice parameters of the remaining tetragonal zirconia.
At low M2O3 dopant contents ≤0.4 mol%, the different aging behavior of tetragonal zirconia was attributed to the defect structure of the zirconia grain boundary which was influenced by the dopant cation radius. It was observed that the grain boundary ionic resistivity and the aging resistance followed the same trend: La3+ > Nd3+ > Al3+ > Sc3+, proving that hydrothermal aging is driven by the diffusion of water-derived mobile species through the oxygen vacancies. Accordingly, we elucidated the underlying mechanism by which a larger trivalent cation segregating at the zirconia grain boundary resulted in a higher aging resistance.

Abstract: Cost-efficient biological treatment of warm nitrogenous wastewaters requires the development of thermophilic nitrogen removal processes. Only one thermophilic nitrifying bioreactor was described so far, achieving 200 mg N L-1 d-1 after more than 300 days of enrichment from compost samples. From the practical point of view in which existing plants would be upgraded, however, a more time-efficient development strategy based on mesophilic nitrifying sludge is preferred. This study evaluated the adaptive capacities of mesophilic nitrifying sludge for two linear temperature increase patterns (non-oscillating vs. oscillating), two different slopes (0.25 vs. 0.08 °C d-1) and two different reactor types (floc vs. biofilm growth). The oscillating temperature pattern (0.25 °C d-1) and the moving bed biofilm reactor (0.08 °C d-1) could not reach nitrification at temperatures higher than 46°C. However, nitrification rates up to 800 mg N L-1 d-1 and 150 mg N g-1 volatile suspended solids d-1 were achieved at a temperature as high as 49°C by imposing the slowest linear temperature increase to floccular sludge. Microbial community analysis revealed that this successful transition was related with a shift in ammonium oxidizing archaea dominating ammonia oxidizing bacteria, while for nitrite oxidation Nitrospira spp. was constantly more abundant than Nitrobacter spp.. This observation was accompanied with an increase in observed sludge yield and a shift in maximal optimum temperature, determined with ex-situ temperature sensitivity measurements, predicting an upcoming reactor failure at higher temperature. Overall, this study achieved nitrification at 49°C within 150 days by gradual adaptation of mesophilic sludge, and showed that ex-situ temperature sensitivity screening can be used to monitor and steer the transition process.

Abstract: Recently it was found that bilayer graphene may exhibit regions with and without van der Waals coupling between the two layers. We show that such structures can exhibit a strong layer selectivity when current flows through the coupled region and that this selectivity can be tuned by means of electrostatic gating. Analysing how this effect depends on the type of bilayer stacking, the potential on the gates and the smoothness of the boundary between the coupled and decoupled regions, we show that nearly perfect layer selectivity is achievable in these systems. This effect can be further used to realise a tunable layer switch.

Abstract: Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications.

Abstract: Utilization of flue gas for algae cultivation seems to be a promising route because flue gas from fossil-fuel combustion processes contains the high amounts of carbon (CO2) and nitrogen (NO) that are required for algae growth. NO is a poor nitrogen source for algae cultivation because of its low reactivity and solubility in water and its toxicity for algae at high concentrations. Here, we present a novel strategy to valorize NO from flue gas as feedstock for algae production by combining a photocatalytic gas pretreatment unit with a microalgal photobioreactor. The photocatalytic air pretreatment transforms NO gas into NO2 gas and thereby enhances the absorption of NO in the cultivation broth. The absorbed NOx will form NO2- and NO3- that can be used as a nitrogen source by algae. The effect of photocatalytic air pretreatment on the growth and biomass productivity of the algae Thalassiosira weissflogii in a semicontinuous system aerated with a model flue gas (1% CO2 and 50 ppm of NO) is investigated during a long-term experiment. The integrated system makes it possible to produce algae with NO from flue gas as the sole nitrogen source and reduces the NOx content in the exhaust gas by 84%.