Bimolecular recombination coefficient calculation by in situ potentiometry in a bulk heterojunction organic photovoltaic material
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solar (photovoltaic), phonons, energy storage (inc↗
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Results for “material defects”
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Tunable UV-Emitters through Graphene Plasmonics
Control over the spontaneous emission of light through tailored optical environments remains a fundamental paradigm in nanophotonics. The use of highly confined plasmons in materials such as graphene provides a promising platform to enhance transition rates in the IR-THz by many orders of magnitude. However, such enhancements involve near-field plasmon modes or other kinds of near-field coupling like quenching, and it is challenging to use these highly confined modes to harness light in the far-field due to the difficulty of plasmonic outcoupling. Here in this paper, we propose that through the use of radiative cascade chains in multilevel emitters, IR plasmons can be used to enhance far field spectra in the visible and UV range, even at energies greater than 10 eV. Combining Purcell-enhancement engineering, graphene plasmonics, and radiative cascade can result in a new type of UV emitter whose properties can be tuned by electrically doping graphene. Varying the distance between the emitter and the graphene surface can change the strength of the far-field emission lines by 2 orders of magnitude. We also find that the dependence of the far-field emission on the Fermi energy is potentially extremely sharp at the onset of interband transitions, allowing the Fermi energy to effectively serve as a “switch” for turning on and off certain plasmonic and far-field emissions.
42 ENGINEERING↗
First principles predictions of intrinsic defects in aluminum arsenide, AlAs: Numerical Supplement
This Report presents numerical tables summarizing properties of intrinsic defects in aluminum arsenide, AlAs, as computed by density functional theory. This Report serves as a numerical supplement to the results published in: P.A. Schultz, 'First principles predictions of intrinsic defects in Aluminum Arsenide, AlAs', Materials Research Society Symposia Proceedings 1370 (2011; SAND2011-2436C), and intended for use as reference tables for a defect physics package in device models.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Giant suppression of flux-flow resistivity in heavy-ion irradiated Tl2Ba2Ca2Cu3O10 films - Influence of linear defects on vortex transport
A large shift of the onset of flux-flow resistivity and the irreversibility line H(irr)(T) to higher temperatures is observed in Tl2Ba2Ca2Cu3O10 films containing linear defects created by Ag(+21) ion irradiation. The H(irr)(T), which has a characteristic L shape in highly anisotropic Tl and Bi based cuprates, becomes more like that of YBa2Cu3O7 in the presence of these defects. The Jc at 77 K also shows a large increase as a result of flux localization at the defects. The transport data indicate that in the H-T plane above H(irr)(T) of the unirradiated material, an ensemble of unoccupied defects is required for effective pinning of each flux line in the system.
Budhani, R. C.↗
Profiling System
A non-destructive testing system, originally developed for Langley Research Center, is sold commercially. The DyLASP Profilometer locates defects in composite and metallic materials and assemblies. It operates in real time and displays results as a contour map of the assembly with defects indicated by size and location. Applications are in non-destructive testing and evaluation, and the company will customize to user requirements.
Source record↗
Automated Energy-Dispersive X-ray Spectroscopy Analysis for Multi-Modal Few-Shot Learning
Scanning transmission electron microscopy (STEM) is a powerful tool that allows for the atomic-scale analysis of a materials’ structure, chemistry, and defect domains (Akers et al. 2021). The current generation of microscopes generate vast amounts of data, surpassing the limits of effective manual analysis traditionally performed by domain experts (Spurgeon et al. 2021). While recent strides in machine learning have significantly enhanced the processing of large and intricate datasets acquired through electron microscopy, the prevalent use of proprietary software packages for initial data collection poses a challenge. In many cases, these software packages act as a ‘black box’, constraining user functionality and hindering the output of data in a format that is conducive to seamless integration into machine learning models. This work addresses these challenges by adapting HyperSpy, an open-source Python library, for the analysis and quantification of raw energy dispersive spectroscopy (EDS) data acquired through STEM. The modified HyperSpy code successfully facilitates user-defined segmentation of the data, enabling the integration of atomic %, weight %, and raw EDS spectra for each segmented region into an existing few-shot machine learning model. While initial results reveal discrepancies in quantified atomic and weight percentages when compared to proprietary software, ongoing efforts aim to rectify this issue by refining the fit of the HyperSpy model to the EDS spectra. Overall, this research underscores the potential of open-source tools like HyperSpy to enhance the accessibility of analytical tools, fostering a transparent and user-friendly environment for seamlessly incorporating electron microscopy data into machine learning models.
36 MATERIALS SCIENCE↗
Robust Dissimilar Metal Friction Welded Spool for Enhanced Capability for Steam Power Components (Final Program Report)
This project successfully demonstrated the feasibility and advantages of producing durable, friction-welded dissimilar-metal spools, both with and without transition pieces, as well as the use of advanced oxidation-protective coatings for steam power applications. The work encompassed the optimization and full-scale production of NFA tubing, overcoming manufacturing and processing challenges to achieve enhanced strength, creep, and fatigue properties validated by extensive microstructural characterization. Optimized welding techniques were developed and refined for joining dissimilar materials, resulting in defect-free welds optimized for both low- and high-pressure boiler circuits. Systematic evaluation of welding parameters, coupled with heat treatments, ensured reliable performance and minimized weld defects such as banding and cracking. Comprehensive mechanical and non-destructive testing, including tensile, bend, fatigue, and CT scanning, confirmed the superior integrity and durability of the friction-welded joints under representative service conditions. To address oxidation-related degradation, a range of protective alloy coatings—such as IN625, APMT, Duplex 2507, and FeCrAlY—were selected and evaluated for their ability to counteract oxide notch formation at dissimilar metal interfaces. These coatings demonstrated improved oxidation resistance and long-term stability under thermal cycling, thereby extending weld service life. Thermal cyclic testing and long-term studies captured the phase stability and diffusion behavior of coated and uncoated configurations. Validated models for low-cycle fatigue (LCF), creep, and thermal mechanical fatigue (TMF) were developed to predict component life and failure modes. These models confirmed that friction-welded configurations exhibited significantly enhanced performance compared to conventional gas-tungsten arc welding (GTAW), with up to 7× improvement in creep resistance and at least 2× enhancement in fatigue properties. The introduction of a tailored transition piece further reduced thermally induced strains, enhancing fatigue life. The results demonstrate a robust pathway for retrofitting existing steam fleet components and upgrading future equipment to deliver substantially improved cold-start cycling behavior and reduction of unplanned outages due to premature weld failures.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics
We report that pressure-driven shock waves in solid materials can cause extreme damage and deformation. Understanding this deformation and the associated defects that are created in the material is crucial in the study of a wide range of phenomena, including planetary formation and asteroid impact sites, the formation of interstellar dust clouds, ballistic penetrators, spacecraft shielding and ductility in high-performance ceramics. At the lattice level, the basic mechanisms of plastic deformation are twinning (whereby crystallites with a mirror-image lattice form) and slip (whereby lattice dislocations are generated and move), but determining which of these mechanisms is active during deformation is challenging. Experiments that characterized lattice defects have typically examined the microstructure of samples after deformation, and so are complicated by post-shock annealing and reverberations. In addition, measurements have been limited to relatively modest pressures (less than 100 gigapascals). In situ X-ray diffraction experiments can provide insights into the dynamic behaviour of materials, but have only recently been applied to plasticity during shock compression and have yet to provide detailed insight into competing deformation mechanisms. Here we present X-ray diffraction experiments with femtosecond resolution that capture in situ, lattice-level information on the microstructural processes that drive shock-wave-driven deformation. To demonstrate this method we shock-compress the body-centred-cubic material tantalum—an important material for high-energy-density physics owing to its high shock impedance and high X-ray opacity. Tantalum is also a material for which previous shock compression simulations and experiments have provided conflicting information about the dominant deformation mechanism. Our experiments reveal twinning and related lattice rotation occurring on the timescale of tens of picoseconds. In addition, despite the common association between twinning and strong shocks, we find a transition from twinning to dislocation-slip-dominated plasticity at high pressure (more than 150 gigapascals), a regime that recovery experiments cannot accurately access. Lastly, the techniques demonstrated here will be useful for studying shock waves and other high-strain-rate phenomena, as well as a broad range of processes induced by plasticity.
36 MATERIALS SCIENCE↗
Antioxidant Deactivation on Graphenic Nanocarbon Surfaces
This article reports a direct chemical pathway for antioxidant deactivation on the surfaces of carbon nanomaterials. In the absence of cells, carbon nanotubes are shown to deplete the key physiological antioxidant glutathione (GSH) in a reaction involving dissolved dioxygen that yields the oxidized dimer, GSSG, as the primary product. In both chemical and electrochemical experiments, oxygen is only consumed at a significant steady-state rate in the presence of both nanotubes and GSH. GSH deactivation occurs for single- and multi-walled nanotubes, graphene oxide, nanohorns, and carbon black at varying rates that are characteristic of the material. The GSH depletion rates can be partially unified by surface area normalization, are accelerated by nitrogen doping, and suppressed by defect annealing or addition of proteins or surfactants. It is proposed that dioxygen reacts with active sites on graphenic carbon surfaces to produce surface-bound oxygen intermediates that react heterogeneously with glutathione to restore the carbon surface and complete a catalytic cycle. The direct catalytic reaction between nanomaterial surfaces and antioxidants may contribute to oxidative stress pathways in nanotoxicity, and the dependence on surface area and structural defects suggest strategies for safe material design.
59 BASIC BIOLOGICAL SCIENCES↗
Defects in SiC for Quantum Computing
Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. Furthermore, the divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.
36 MATERIALS SCIENCE↗
Deformation pathway and defect generation in crystals: a combined group theory and graph theory description
The generation and motion of crystalline defects during plastic deformation are critical processes that determine the mechanical properties of a crystal. The types of defect generated are not only related to the symmetry of a crystal but also associated with the symmetry-breaking process during deformation. Proposed here is a new mathematical framework to capture the intrinsic coupling between crystal symmetry and deformation-induced symmetry breaking. Using a combination of group theory and graph theory, a general approach is demonstrated for the systematic determination of the types of crystalline defect induced by plastic deformation, through the construction of a crystal deformation group and a deformation pathway graph. The types of defect generated in the deformation of a face-centered cubic crystal are analyzed through the deformation pathway graph and compared with experimental observations.
36 MATERIALS SCIENCE↗
The effect of structural vacancies on the thermoelectric properties of (Cu₂Te){sub 1–x}(Ga₂Te₃) x
We have studied the effects of structural vacancies on the thermoelectric properties of the ternary compounds (Cu₂Te) 1–x (Ga₂Te₃) x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75), which are solid solutions found in the pseudo-binary phase diagram for Cu₂Te and Ga₂Te₃, and possesses tunable structural vacancy concentrations. This materials system is not suitable due to the cost and scarcity of the constituent elements, but the vacancy behavior is well understood and will provide a valuable test case for other systems more suitable from the standpoint of cost and abundance of raw materials, which also possesses these vacancy features, but whose structural characterization is lacking at this stage. We find that the nominally defect free phase CuGaTe₂ possess the highest ZT (ZT=S²T/ρκ, where S is the Seebeck coefficient and ρ is the electrical resistivity κ is the thermal conductivity and T is the absolute temperature) which approaches 1 at 840 K and seems to continuously increase above this temperature. This result is due to the unexpectedly low thermal conductivity found for this material at high temperature. The low thermal conductivity was caused by strong Umklapp (thermally resistive scattering processes involving three phonons) phonon scattering. We find that due to the coincidentally strong scattering of carriers by the structural defects that higher concentrations of these features lead to poor electrical transport properties and decreased ZT. - Graphical abstract: Thermal conductivity and zT as a function of temperature for a series of compounds of the type (Cu₂Te) 1–x (Ga₂Te₃)x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75). Highlights: • All the samples show p-type semiconducting behavior in the temperature dependence of the Seebeck and Hall coefficients. • The increased carrier concentration and the introduction of vacancies diminish the carrier mobility and power factor. • The low temperature k decreases significantly as the Ga₂Te₃ content increases due to increasing point defects. • The highest ZT ~ 1.0 at 840 K among the samples in this study was found in CuGaTe₂, which contains no vacancies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Interspace and Vacancy Modulation: Promoting the Zinc Storage of an Alcohol-Based Organic–Inorganic Cathode in a Water–Organic Electrolyte
Expanding interspace and introducing vacancies are desired to promote the mobility of Zn ions and unlock the inactive sites of layered cathodes. However, this two-point modulation has not yet been achieved simultaneously in vanadium phosphate. Here, in this work, a strategy is proposed for fabricating an alcohol-based organic–inorganic hybrid material, VO 1–x PO 4 ·0.56C 6 H 14 O 4 , to realize the conjoint modulation of the d-interspace and oxygen vacancies. Peculiar triglycol molecules with an inclined orientation in the interlayer also boost the improvement in the conversion rate of V 5+ to V 4+ and the intensity of the P—O bond. Their synergism can ensure steerable adjustment for intercalation kinetics and electron transport, as well as realize high chemical reactivity and redox-center optimization, leading to at least 200% increase in capacity. Using a water–organic electrolyte, the designed Zn-ion batteries with an ultrahigh-rate profile deliver a long-term durability (fivefold greater than pristine material) and an excellent energy density of ≈142 Wh kg –1 (including masses of cathode and anode), thereby substantially outstripping most of the recently reported state-of-the-art zinc-ion batteries. This work proves the feasibility to realize the two-point modulation by using organic intercalants for exploiting high-performance new 2D materials.
25 ENERGY STORAGE↗
Halide Perovskites and Their Derivatives for Efficient, High‐Resolution Direct Radiation Detection: Design Strategies and Applications
Abstract The past decade has witnessed a rapid rise in the performance of optoelectronic devices based on lead‐halide perovskites (LHPs). The large mobility‐lifetime products and defect tolerance of these materials, essential for optoelectronics, also make them well‐suited for radiation detectors, especially given the heavy elements present, which is essential for strong X‐ray and γ‐ray attenuation. Over the past decade, LHP thick films, wafers, and single crystals have given rise to direct radiation detectors that have outperformed incumbent technologies in terms of sensitivity (reported values up to 3.5 × 10 6 µC Gy air −1 cm −2 ), limit of detection (directly measured values down to 1.5 nGy air s −1 ), along with competitive energy and imaging resolution at room temperature. At the same time, lead‐free perovskite‐inspired materials (e.g., methylammonium bismuth iodide), which have underperformed in solar cells, have recently matched and, in some areas (e.g., in polarization stability), surpassed the performance of LHP detectors. These advances open up opportunities to achieve devices for safer medical imaging, as well as more effective non‐invasive analysis for security, nuclear safety, or product inspection applications. Herein, the principles behind the rapid rises in performance of LHP and perovskite‐inspired material detectors, and how their properties and performance link with critical applications in non‐invasive diagnostics are discussed. The key strategies to engineer the performance of these materials, and the important challenges to overcome to commercialize these new technologies are also discussed.
36 MATERIALS SCIENCE↗
3D‐Mapping and Manipulation of Photocurrent in an Optoelectronic Diamond Device
Abstract Establishing connections between material impurities and charge transport properties in emerging electronic and quantum materials, such as wide‐bandgap semiconductors, demands new diagnostic methods tailored to these unique systems. Many such materials host optically‐active defect centers which offer a powerful in situ characterization system, but one that typically relies on the weak spin‐electric field coupling to measure electronic phenomena. In this work, charge‐state sensitive optical microscopy is combined with photoelectric detection of an array of nitrogen‐vacancy (NV) centers to directly image the flow of charge carriers inside a diamond optoelectronic device, in 3D and with temporal resolution. Optical control is used to change the charge state of background impurities inside the diamond on‐demand, resulting in drastically different current flow such as filamentary channels nucleating from specific, defective regions of the device. Conducting channels that control carrier flow, key steps toward optically reconfigurable, wide‐bandgap optoelectronics are then engineered using light. This work might be extended to probe other wide‐bandgap semiconductors (SiC, GaN) relevant to present and emerging electronic and quantum technologies.
Wood, Alexander A.↗
Identification and Suppression of Point Defects in Bromide Perovskite Single Crystals Enabling Gamma‐Ray Spectroscopy
Abstract Methylammonium lead tribromide (MAPbBr 3 ) stands out as the most easily grown wide‐band‐gap metal halide perovskite. It is a promising semiconductor for room‐temperature gamma‐ray ( γ ‐ray) spectroscopic detectors, but no operational devices are realized. This can be largely attributed to a lack of understanding of point defects and their influence on detector performance. Here, through a combination of crystal growth design and defect characterization, including positron annihilation and impedance spectroscopy, the presence of specific point defects are identified and correlated to detector performance. Methylammonium (MA) vacancies, MA interstitials, and Pb vacancies are identified as the dominant charge‐trapping defects in MAPbBr 3 crystals, while Br vacancies caused doping. The addition of excess MABr reduces the MA and Br defects and so enables the detection of energy‐resolved γ ‐ray spectra using a MAPbBr 3 single‐crystal device. Interestingly, the addition of formamidinium (FA) cations, which converted to methylformamidinium (MFA) cations by reaction with MA + during crystal growth further reduced MA defects. This enabled an energy resolution of 3.9% for the 662 keV 137 Cs line using a low bias of 100 V. The work provides direction toward enabling further improvements in wide‐bandgap perovskite‐based device performance by reducing detrimental defects.
Ni, Zhenyi↗
Controlled Electropolymerization of Ruthenium(II) Vinylbipyridyl Complexes in Mesoporous Nanoparticle Films of TiO 2
Surface-initiated, oligomeric assemblies of ruthenium(II) vinylpolypyridyl complexes have been grown within the cavities of mesoporous nanoparticle films of TiO 2 by electrochemically controlled radical polymerization. Surface growth was monitored by cyclic voltammetry as well as UV/Vis and X-ray photoelectron spectroscopy. Polymerization occurs by a radical chain mechanism following cyclic voltammetry scans to negative potentials where reduction occurs at the π* levels of the polypyridyl ligands. Oligomeric growth within the cavities of the TiO 2 films occurs until an average of six repeat units are added to the surface-bound initiator site, which is in agreement with estimates of the internal volumes of the pores in the nanoparticle films.
catalysis (heterogeneous)↗
Molecularly Mixed Composite Membranes: Challenges and Opportunities
The fabrication of porous molecules, such as metal–organic polyhedra (MOPs), porous organic cages (POCs) and others, has given rise to the potential for creating “solid solutions” of molecular fillers and polymers. Such solid solutions circumvent longstanding interface issues associated with mixed matrix membranes (MMMs), and are referred to as molecularly mixed composite membranes (MMCMs) to distinguish them from traditional two-phase MMMs. Early investigations of MMCMs highlight the advantages of solid solutions over MMMs, including dispersion of the filler, anti-plasticization of the polymer network, and removal of deleterious interfacial issues. However, the exact microscopic structure as well as the transport modality in this new class of membrane are not well understood. Moreover, there are clear engineering challenges that need to be addressed for MMCMs to transition into the field. Finally in this Minireview, the authors outline several scientific and technological challenges associated with the aforementioned questions and their suggestions to tackle them.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗