Thinning CsPb2Br5 Perovskite Down to Monolayers: Cs-dependent Stability

Using first-principles density functional theory calculations, we systematically investigate the structural, electronic and vibrational properties of bulk and potential single-layer structures of perovskite-like CsPb2Br5 crystal. It is found that while Cs atoms have no effect on the electronic structure, their presence is essential for the formation of stable CsPb2Br5 crystals. Calculated vibrational spectra of the crystal reveal that not only the bulk form but also the single-layer forms of CsPb2Br5 are dynamically stable. Predicted single-layer forms can exhibit either semiconducting or metallic character. Moreover, modification of the structural, electronic and magnetic properties of single-layer CsPb2Br5 upon formation of vacancy defects is investigated. It is found that the formation of Br vacancy (i) has the lowest formation energy, (ii) significantly changes the electronic structure, and (iii) leads to ferromagnetic ground state in the single-layer CsPb2Br5 . However, the formation of Pb and Cs vacancies leads to p-type doping of the single-layer structure. Results reported herein reveal that single-layer CsPb2Br5 crystal is a novel stable perovskite with enhanced functionality and a promising candidate for nanodevice applications.Comment: 18 pages, 5 figure

Thinning CsPb2Br5 Perovskite Down to Monolayers: Cs-dependent Stability

Using first-principles density functional theory calculations, we systematically investigate the structural, electronic and vibrational properties of bulk and potential single-layer structures of perovskite-like CsPb2Br5 crystal. It is found that while Cs atoms have no effect on the electronic structure, their presence is essential for the formation of stable CsPb2Br5 crystals. Calculated vibrational spectra of the crystal reveal that not only the bulk form but also the single-layer forms of CsPb2Br5 are dynamically stable. Predicted single-layer forms can exhibit either semiconducting or metallic character. Moreover, modification of the structural, electronic and magnetic properties of single-layer CsPb2Br5 upon formation of vacancy defects is investigated. It is found that the formation of Br vacancy (i) has the lowest formation energy, (ii) significantly changes the electronic structure, and (iii) leads to ferromagnetic ground state in the single-layer CsPb2Br5 . However, the formation of Pb and Cs vacancies leads to p-type doping of the single-layer structure. Results reported herein reveal that single-layer CsPb2Br5 crystal is a novel stable perovskite with enhanced functionality and a promising candidate for nanodevice applications.Comment: 18 pages, 5 figure

Direct determination of the step-edge formation energies of the energetically stable and unstable double-layer step edges of Si(001)

Scanning tunneling microscopy images of 4.5° misoriented double B stepped Si(001) have been analyzed to determine the double-layer step-edge formation energies of the energetically stable double step (B-type) as well as the energetically unstable double step (A-type). The ordering of the various single- and double-layer step-edge formation energies is in accordance with semiempirical tight-binding-based total-energy calculations performed by Chadi [Phys. Rev. Lett. 59, 1691 (1987)]. Finally, the miscut angle at which the transition between the single- and double-layer stepped surface occurs as calculated using the experimentally obtained step-edge formation energies is in agreement with the experiment

Layer-by-layer formation of oligoelectrolyte multilayers: a combined experimental and computational study

For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS) is presented. The layer-by-layer growth was carried out by dipping silica substrates in oligoelectrolyte solutions and was modeled by means of atomistic molecular dynamics simulations with a protocol that mimics the experimental procedure up to the assembly of four layers. Measurements of OEM thickness, surface roughness and amount of adsorbed oligoelectrolyte chains obtained from both approaches are compared. A good agreement between simulated and experimental results was found, with some deviations due to intrinsic limitations of both methods. However, the combination of information extracted from simulations to support the analysis of experimental data can overcome such restrictions and improve the interpretation of experimental results. On the other hand, processes dominated by slower kinetics, like the destabilization of adsorbed layers upon equilibration with the surrounding environment, are out of reach for the simulation modeling approach, but they can be investigated by monitoring in situ the oligoelectrolyte adsorption during the assembly process. This demonstrates how the synergistic use of simulation and experiments improves the knowledge of OEM properties down to the molecular scale

Peculiarities of neutron waveguides with thin Gd layer

Peculiarities of the formation of a neutron enhanced standing wave in the structure with a thin highly absorbing layer of gadolinium are considered in the article. An analogue of the poisoning effect well known in reactor physics was found. The effect is stronger for the Nb/Gd/Nb system. Despite of this effect, for a Nb/Gd bilayer and a Nb/Gd/Nb trilayer placed between Al2O3 substrate and Cu layer, it is shown theoretically and experimentally that one order of magnitude enhancement of neutron density is possible in the vicinity of the Gd layer. This enhancement makes it possible to study domain formation in the Gd layer under transition of the Nb layer(s) into the superconducting state (cryptoferromagnetic phase).Comment: 5 pages, 2 figure

Microscopy of glazed layers formed during high temperature sliding wear at 750C

The evolution of microstructures in the glazed layer formed during high temperature sliding wear of Nimonic 80A against Stellite 6 at 750 ◦C using a speed of 0.314ms−1 under a load of 7N has been investigated using scanning electron microscopy (SEM), energy dispersive analysis by X-ray (EDX), X-ray diffraction (XRD) analysis, scanning tunnelling microscopy (STM) and transmission electron microscopy (TEM). The results indicate the formation of a wear resistant nano-structured glazed layer. The mechanisms responsible for the formation of the nano-polycrystalline glazed layer are discussed

Improvement of thermally formed nickel silicide by ion irradiation

A significant improvement of the lateral uniformity of thermally formed Ni_(2)Si layers has been observed after low‐dose (10^(13)~3 × 10^(14) ion/cm^2) Xe irradiation of an As‐deposited Ni film. Measurements have also been made on samples that contained a thin impurity layer formed intentionally between the silicon substrate and the evaporated nickel film. The impurity layer was thick enough to prevent thermal silicide formation in unirradiated samples, but in irradiated samples, the silicide formation was not prevented. Similar results were obtained for As implantations. We attribute this effect to ion mixing of the interfacial layer. These results demonstrate that a low‐dose irradiation can render the process of silicide formation by thermal annealing more tolerant to interfacial impurities. The concept is of potential significance to VLSI technology

Polyelectrolyte multilayer formation: electrostatics and short-range interactions

We investigate the phenomenon of multilayer formation via layer-by-layer deposition of alternating charge polyelectrolytes. Using mean-field theory, we find that a strong short-range attraction between the two types of polymer chains is essential for the formation of multilayers. The dependence of the required short-range attraction on the polymer charge fraction and salt concentration is calculated. For weak short-range attraction between any two adjacent layers, the adsorbed amount (per added layer) decays as the distance from the surface increases, until the chains stop adsorbing altogether. For strong short-range attraction, the adsorbed amount per layer increases after an initial decrease, and finally it stabilizes in the form of a polyelectrolyte multilayer that can be repeated many times.Comment: 8 pages, 7 figure

The effect of NOM characteristics and membrane type on microfiltration performance

Efforts to understand and predict the role of different organic fractions in the fouling of low-pressure membranes are presented. Preliminary experiments with an experimental apparatus that incorporates automatic backwashing and filtration over several days has shown that microfiltration of the hydrophilic fractions leads to rapid flux decline and the formation of a cake or gel layer, while the hydrophobic fractions show a steady flux decline and no obvious formation of a gel or cake layer. The addition of calcium to the weakly hydrophobic acid (WHA) fraction led to the formation of a gel layer from associations between components of the WHA. The dominant foulants were found to be the neutral and charged hydrophilic compounds, with hydrophobic and small pore size membranes being the most readily fouled. The findings suggest that surface analyses such as FTIR will preferentially identify hydrophilic compounds as the main foulants, as these components form a gel layer on the surface while the hydrophobic compounds adsorb within the membrane pores. Furthermore, coagulation pre-treatment is also likely to reduce fouling by reducing pore constriction rather than the formation of a gel layer, as coagulants remove the hydrophobic compounds to a large extent and very little of the hydrophilic neutral components