Chasing Vibro-Polariton Fingerprints in Infrared and Raman Spectra Using Surface Lattice Resonances on Extended Metasurfaces.

We present an experimental investigation of vibrational strong coupling of C=O bonds in poly(methyl methacrylate) to surface lattice resonances (SLRs) on arrays of gold particles in infrared and Raman spectra. SLRs are generated from the enhanced radiative coupling of localized resonances in single particles by diffraction in the array. Compared to previous studies in Fabry-Perot cavities, particle arrays provide a fully open system that easily couples with external radiation while having large field confinement close to the array.

Challenges of modeling nanostructured materials for photocatalytic water splitting.

Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling photoactive nanoparticles requires sophisticated computational techniques based on multiscale modeling. In this review, we will survey the strengths and drawbacks of currently available theoretical methods at different length and accuracy scales.

A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries.

Ruthenium (Ru) thin films are used as protective caps for the multilayer mirrors in extreme ultraviolet lithography machines. When these mirrors are exposed to atomic hydrogen (H), it can permeate through Ru, leading to the formation of hydrogen-filled blisters on the mirrors. H has been shown to exhibit low solubility in bulk Ru, but the nature of H diffusion through Ru and its contribution to the mechanisms of blistering remain unknown.

Finetuning Hole-Extracting Monolayers for Efficient Organic Solar Cells.

Interface layers used for electron transport (ETL) and hole transport (HTL) often significantly enhance the performance of organic solar cells (OSCs). Surprisingly, interface engineering for hole extraction has received little attention thus far. By finetuning the chemical structure of carbazole-based self-assembled monolayers with phosphonic acid anchoring groups, varying the length of the alkane linker (2PACz, 3PACz, and 4PACz), these HTLs were found to perform favorably in OSCs.

Revealing defective interfaces in perovskite solar cells from highly sensitive sub-bandgap photocurrent spectroscopy using optical cavities.

Defects in perovskite solar cells are known to affect the performance, but their precise nature, location, and role remain to be firmly established. Here, we present highly sensitive measurements of the sub-bandgap photocurrent to investigate defect states in perovskite solar cells. At least two defect states can be identified in p-i-n perovskite solar cells that employ a polytriarylamine hole transport layer and a fullerene electron transport layer.

Regimes of cosmic-ray diffusion in Galactic turbulence.

Cosmic-ray transport in astrophysical environments is often dominated by the diffusion of particles in a magnetic field composed of both a turbulent and a mean component. This process, which is two-fold turbulent mixing in that the particle motion is stochastic with respect to the field lines, needs to be understood in order to properly model cosmic-ray signatures. One of the most important aspects in the modeling of cosmic-ray diffusion is that fully resonant scattering, the most effective such process, is only possible if the wave spectrum covers the entire range of propagation angles.

Monolithic All-Perovskite Tandem Solar Cells with Minimized Optical and Energetic Losses.

Perovskite-based multijunction solar cells are a potentially cost-effective technology that can help surpass the efficiency limits of single-junction devices. However, both mixed-halide wide-bandgap perovskites and lead-tin narrow-bandgap perovskites suffer from non-radiative recombination due to the formation of bulk traps and interfacial recombination centers which limit the open-circuit voltage of sub-cells and consequently of the integrated tandem. Additionally, the complex optical stack in a multijunction solar cell can lead to losses stemming from parasitic absorption and reflection of incident light which aggravates the current mismatch between sub-cells, thereby limiting the short-circuit current density of the tandem.

Ultralow dark current in near-infrared perovskite photodiodes by reducing charge injection and interfacial charge generation.

Metal halide perovskite photodiodes (PPDs) offer high responsivity and broad spectral sensitivity, making them attractive for low-cost visible and near-infrared sensing. A significant challenge in achieving high detectivity in PPDs is lowering the dark current density (J) and noise current (i). This is commonly accomplished using charge-blocking layers to reduce charge injection.

Unveiling the Symmetry Protection of Bound States in the Continuum with Terahertz Near-Field Imaging.

Bound states in the continuum (BICs) represent a new paradigm in photonics due to the full suppression of radiation losses. However, this suppression has also hampered the direct observation of them. By using a double terahertz (THz) near-field technique that allows the local excitation and detection of the THz amplitude, we are able to map for the first time the electromagnetic field amplitude and phase of BICs over extended areas, unveiling the field-symmetry protection that suppresses the far-field radiation.

Energy-resolved plasmonic chemistry in individual nanoreactors.

Plasmonic resonances can concentrate light into exceptionally small volumes, which approach the molecular scale. The extreme light confinement provides an advantageous pathway to probe molecules at the surface of plasmonic nanostructures with highly sensitive spectroscopies, such as surface-enhanced Raman scattering. Unavoidable energy losses associated with metals, which are usually seen as a nuisance, carry invaluable information on energy transfer to the adsorbed molecules through the resonance linewidth.

OPTIMADE, an API for exchanging materials data.

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages.

2D measurements of plasma electron density using coherence imaging with a pixelated phase mask.

In this paper, the pixelated phase mask (PPM) method of interferometry is applied to coherence imaging (CI)-a passive, narrowband spectral imaging technique for diagnosing the edge and divertor regions of fusion plasma experiments. Compared to previous CI designs that use a linear phase mask, the PPM method allows for a higher possible spatial resolution. The PPM method is also observed to give a higher instrument contrast (analogous to a more narrow spectrometer instrument function).

Effect of Light-Induced Halide Segregation on the Performance of Mixed-Halide Perovskite Solar Cells.

Light-induced halide segregation hampers obtaining stable wide-band-gap solar cells based on mixed iodide-bromide perovskites. So far, the effect of prolonged illumination on the performance of mixed-halide perovskite solar cells has not been studied in detail. It is often assumed that halide segregation leads to a loss of open-circuit voltage.

Development of an 11-channel multi wavelength imaging diagnostic for divertor plasmas in MAST Upgrade.

Divertor detachment and alternative divertor magnetic geometries are predicted to be promising approaches to handle the power exhaust of future fusion devices. In order to understand the detachment process caused by volumetric losses in alternative divertor magnetic geometries, a Multi-Wavelength Imaging (MWI) diagnostic has recently been designed and built for the Mega Amp Spherical Tokamak Upgrade. The MWI diagnostic will simultaneously capture 11 spectrally filtered images of the visible light emitted from divertor plasmas and provide crucial knowledge for the interpretation of observations and modeling efforts.

Polymorphism of a semi-crystalline diketopyrrolopyrrole-terthiophene polymer.

Few semiconducting polymers are known that possess more than one semi-crystalline structure. Guidelines for rationalizing or creating polymorphism in these materials do not exist. Two different semi-crystalline polymorphs, and , and an amorphous phase have recently been identified for alternating diketopyrrolopyrrole-quaterthiophene copolymers (PDPP4T).

Plasma Modeling and Prebiotic Chemistry: A Review of the State-of-the-Art and Perspectives.

We review the recent progress in the modeling of plasmas or ionized gases, with compositions compatible with that of primordial atmospheres. The plasma kinetics involves elementary processes by which free electrons ultimately activate weakly reactive molecules, such as carbon dioxide or methane, thereby potentially starting prebiotic reaction chains. These processes include electron-molecule reactions and energy exchanges between molecules.

Tin deposition on ruthenium and its influence on blistering in multi-layer mirrors.

An atomistic description of tin deposition on ruthenium and its effect on blistering damage is of great interest in extreme ultraviolet (EUV) lithography. In EUV machines, tin debris from the EUV-emitting tin plasma may be deposited on the mirrors in the optical path. Tin facilitates the formation of hydrogen-filled blisters under the ruthenium top layer of the multi-layer mirrors.

Microstructure Study of Pulsed Laser Beam Welded Oxide Dispersion-Strengthened (ODS) Eurofer Steel.

Oxide dispersion-strengthened (ODS) Eurofer steel was laser welded using a short pulse duration and a designed pattern to minimise local heat accumulation. With a laser power of 2500 W and a duration of more than 3 ms, a full penetration can be obtained in a 1 mm thick plate. Material loss was observed in the fusion zone due to metal vaporisation, which can be fully compensated by the use of filler material.

Thin Thermally Evaporated Organic Hole Transport Layers for Reduced Optical Losses in Substrate-Configuration Perovskite Solar Cells.

Parasitic optical absorption is one of the root causes of the moderate efficiency of metal halide perovskite solar cells (PSCs) with an opaque substrate configuration. Here, we investigate the reduction of these optical losses by using thin (7-10 nm), undoped, thermally evaporated 2,2',7,7'-tetrakis[,-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene (spiro-OMeTAD), ,'-di(1-naphthyl)-,'-diphenyl-(1,1'-biphenyl)-4,4'-diamine) (NPB), and tris(4-carbazoyl-9-ylphenyl)amine) (TCTA) hole transport layers (HTLs). Of these, NPB is found to offer the best compromise between efficiency and stability.

Tailoring the Performance of ZnO for Oxygen Evolution by Effective Transition Metal Doping.

In the quest for active and inexpensive (photo)electrocatalysts, atomistic simulations of the oxygen evolution reaction (OER) are essential for understanding the catalytic process of water splitting at solid surfaces. In this paper, the enhancement of the OER by first-row transition-metal (TM) doping of the abundant semiconductor ZnO was studied using density functional theory (DFT) calculations on a substantial number of possible structures and bonding geometries. The calculated overpotential for undoped ZnO was 1.

The data-driven future of high-energy-density physics.

High-energy-density physics is the field of physics concerned with studying matter at extremely high temperatures and densities. Such conditions produce highly nonlinear plasmas, in which several phenomena that can normally be treated independently of one another become strongly coupled. The study of these plasmas is important for our understanding of astrophysics, nuclear fusion and fundamental physics-however, the nonlinearities and strong couplings present in these extreme physical systems makes them very difficult to understand theoretically or to optimize experimentally.

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes.

It is a present-day challenge to design and develop oxygen-permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory calculations, oxygen vacancy formation energy, , data for a pool of all-inorganic ABO and AABO cubic perovskites is generated. Using data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated.

Photocatalytic Surface Restructuring in Individual Silver Nanoparticles.

Light absorption and scattering by metal nanoparticles can drive catalytic reactions at their surface via the generation of hot charge carriers, elevated temperatures, and focused electromagnetic fields. These photoinduced processes can substantially alter the shape, surface structure, and oxidation state of surface atoms of the nanoparticles and therefore significantly modify their catalytic properties. Information on such local structural and chemical change in plasmonic nanoparticles is however blurred in ensemble experiments, due to the typical large heterogeneity in sample size and shape distributions.