Minimum energy structures of faceted, incoherent interfaces
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nuclear (including radiation effects), defects, me↗
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Formation of dislocations via misfit strain across interfaces in epitaxial BaTiO 3 and SrIrO 3 heterostructures
Abstract Dislocations often occur in thin films with large misfit strain as a result of strain energy accumulation and can drastically change the film properties. Here the structure and dislocations in oxide heterostructures with large misfit strain are investigated on atomic scale. When grown on SrTiO 3 (001), the dislocations in both the monolithic BaTiO 3 thin film and its superlattices with SrIrO 3 appear above a critical thickness around 6 nm. The edge component of the dislocations is seen in both cases with the Burgers vector of a ⟨100⟩. However, compared to monolithic BaTiO 3 , the dislocation density is slightly lower in BaTiO 3 /SrIrO 3 superlattices. In the superlattice, when considering the SrTiO 3 lattice constant as the reference, BaTiO 3 has a larger misfit strain comparing with SrIrO 3 . It is found that in both cases, the formation of dislocation is only affected by the critical thickness of the film with larger lattice misfit (BaTiO 3 ), regardless of the existence of a strong octahedral tilt/rotation mismatch at BaTiO 3 /SrIrO 3 interface. Our findings suggest that it is possible to control the position of dislocations, an important step toward defect engineering.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Materials data science using CRADLE: A distributed, data-centric approach
Abstract There is a paradigm shift towards data-centric AI, where model efficacy relies on quality, unified data. The common research analytics and data lifecycle environment (CRADLE™) is an infrastructure and framework that supports a data-centric paradigm and materials data science at scale through heterogeneous data management, elastic scaling, and accessible interfaces. We demonstrate CRADLE’s capabilities through five materials science studies: phase identification in X-ray diffraction, defect segmentation in X-ray computed tomography, polymer crystallization analysis in atomic force microscopy, feature extraction from additive manufacturing, and geospatial data fusion. CRADLE catalyzes scalable, reproducible insights to transform how data is captured, stored, and analyzed. Graphical abstract
97 MATHEMATICS AND COMPUTING↗
Simple Method Quantifies Recombination Pathways in Solar Cells [Fact Sheet]
NREL's analytic equation uses open-circuit voltage data to determine how much recombination occurs via different channels in a solar cell. Shockley-Reed-Hall recombination plays an important role in determining the performance of solar cells that are limited by defects. Critical regions with problematic defect recombination can include the space-charge region (SCR), quasi-neutral region (QNR), base-emitter interface, and surfaces. The dominant recombination mechanism in a solar cell can be identified experimentally by measuring open-circuit voltage (VOC) as a function of temperature and light intensity. But existing analytical formulas for VOC are currently derived for a single mechanism—and they do not permit separate determination of the magnitude of recombination in each region
14 SOLAR ENERGY↗
Interface for the rapid analysis of liquid samples by accelerator mass spectrometry
An interface for the analysis of liquid sample having carbon content by an accelerator mass spectrometer including a wire, defects on the wire, a system for moving the wire, a droplet maker for producing droplets of the liquid sample and placing the droplets of the liquid sample on the wire in the defects, a system that converts the carbon content of the droplets of the liquid sample to carbon dioxide gas in a helium stream, and a gas-accepting ion source connected to the accelerator mass spectrometer that receives the carbon dioxide gas of the sample in a helium stream and introduces the carbon dioxide gas of the sample into the accelerator mass spectrometer.
47 OTHER INSTRUMENTATION↗
Temperature-dependent analysis of conduction mechanism of leakage current in thermally grown oxide on 4H-SiC
The conduction mechanism of the leakage current of a thermally grown oxide on 4H silicon carbide (4H-SiC) was investigated. The dominant carriers of the leakage current were found to be electrons by the carrier-separation current-voltage method. The current-voltage and capacitance-voltage characteristics, which were measured over a wide temperature range, revealed that the leakage current in SiO{sub 2}/4H-SiC on the Si-face can be explained as the sum of the Fowler-Nordheim (FN) tunneling and Poole-Frenkel (PF) emission leakage currents. A rigorous FN analysis provided the true barrier height for the SiO{sub 2}/4H-SiC interface. On the basis of Arrhenius plots of the PF current separated from the total leakage current, the existence of carbon-related defects and/or oxygen vacancy defects was suggested in thermally grown SiO{sub 2} films on the Si-face of 4H-SiC.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Buried Interface and Luminescent Coupling Analysis with Time-Resolved Two-Photon Excitation Microscopy in II-VI and III-V Semiconductor Heterostructures
Semiconductor heterostructures are used in high-efficiency solar cells and in other electronic devices. Solar cells can't reach thermodynamic efficiency limits in part due to the charge carrier recombination, and efforts are applied to understand and reduce recombination. We describe a novel experimental approach to identify and quantify recombination losses at semiconductor interfaces. Using time-resolved two-photon excitation microscopy, we generate carriers at well-defined absorber depths and find that the red spectral shift of the photoluminescence (PL) emission can be used as a 'spectroscopic ruler' to identify recombination depth up to 30 um. We apply this analysis to quantify Shockley-Read-Hall recombination at the buried CdTe/CdTe interface, where 15 um thick epitaxial CdTe is grown by the molecular beam epitaxy on the single crystal CdTe substrate. We also measure luminescent coupling between the GaInP and GaAs layers in heterostructures grown by the metal-organic chemical vapor deposition. Our results resolve important limitations for accurate 3D charge carrier lifetime tomography. Earlier we analyzed recombination due to extended defects and grain boundaries with the lateral resolution sufficient to resolve such features (approximately 0.5 um), but interpretation of the carrier lifetime microscopy data for buried interfaces and buried semiconductor layers was a challenge. Using methods described here, the axial (z) coordinate for the PL microscopy measurements becomes as well defined as the lateral (x, y) coordinates, enabling accurate 3D identification and analysis of the charge carrier recombination locations in semiconductor heterostructures.
14 SOLAR ENERGY↗
Crystallization and assembly at interfaces: Celebrating the achievements of a vibrant research community
Crystallization is one of the cornerstones of modern materials science and engineering and plays a critical role in industries ranging from petroleum derivative manufacturing to microstructural engineering of structural materials and the defect-free growth of silicon single crystals for integrated chip technology. Also, in the realm of environmental and biological processes, the mineralization of diverse compounds has shaped the vast array of ecosystems we observe today. Conversely, understanding the crystallization and assembly of building blocks of various sizes at interfaces has broader impacts on materials synthesis, performance of energy storage devices, optimized processing conditions, and more.
36 MATERIALS SCIENCE↗
Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps
Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.
Chemistry↗
Ordered defect compounds in CuInSe{sub 2} for photovoltaic solar cell application
Due to the complete compensation, defect complex (2V{sub Cu}+In{sub Cu}), namely two Cu vacancies and In located at Cu site, is stable in CuInSe{sub 2} (CIS). It is known that the series of ordered defect compounds (ODC) are constracted by ordering the defect complex. Based on the total energy calcalation by using the Korringa-Kohn-Rostoker coherent potential approxiamtion (KKR-CPA) method, we discuss phase separation of the CIS with the defect complexes into ODC and CIS. Since the band alignment between ODC and CIS is calculated to be type 2, effective electron-hole separation at the interface between ODC and CIS can be expected. This causes the enhancement of conversion efficiency of CIS-based solar cell materials.
14 SOLAR ENERGY↗
Signatures of a spin-active interface and a locally enhanced Zeeman field in a superconductor-chiral material heterostructure
A localized Zeeman field, intensified at heterostructure interfaces, could play a crucial role in a broad area including spintronics and unconventional superconductors. Conventionally, the generation of a local Zeeman field is achieved through magnetic exchange coupling with a magnetic material. However, magnetic elements often introduce defects, which could weaken or destroy superconductivity. Alternatively, the coupling between a superconductor with strong spin-orbit coupling and a nonmagnetic chiral material could serve as a promising approach to generate a spin-active interface. Here, we leverage an interface superconductor, namely, induced superconductivity in noble metal surface states, to probe the spin-active interface. Our results unveil an enhanced interface Zeeman field, which selectively closes the surface superconducting gap while preserving the bulk superconducting pairing. The chiral material, i.e., trigonal tellurium, also induces Andreev bound states (ABS) exhibiting spin polarization. The field dependence of ABS manifests a substantially enhanced interface Landég-factor (g eff ~ 12), thereby corroborating the enhanced interface Zeeman energy.
Science & Technology - Other Topics↗
Insights into the dominant factors of porous gold for CO oxidation
Three different porous Au catalysts that exhibit high catalytic activity for CO oxidation were prepared by the leaching of Al from an intermetallic compound, Al{sub 2}Au, with 10 wt. %-NaOH, HNO{sub 3}, or HCl aqueous solutions. The catalysts were investigated using Brunauer-Emmett-Teller measurements, synchrotron X-ray powder diffraction, hard X-ray photoelectron spectroscopy, field emission scanning electron microscopy, and transmission electron microscopy (TEM). Broad diffraction peaks generated during the leaching process correlated with high activity for all the porous Au catalysts. CO oxidation catalyzed by porous Au leached with NaOH and HNO{sub 3} is considered to be dominated by different mechanisms at low (< 320 K) and high (> 370 K) temperatures. Activity in the low-temperature region is mainly attributed to the perimeter interface between residual Al species (AlO{sub x}) and porous Au, whereas activity in the high-temperature region results from a high density of lattice defects such as twins and dislocations, which were evident from diffraction peak broadening and were observed with high-resolution TEM in the porous Au leached with NaOH. It is proposed that atoms located at lattice defects on the surfaces of porous Au are the active sites for catalytic reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Triplet Management at Ligand-Perovskite Interface to Enhanced Photovoltaics Performance
Aromatic organic molecules are widely used as passivators in perovskite solar cells (PSCs). Efforts have been devoted to improving the energy alignments, band edge states, and defect passivation functionalities. However, potential energy loss through triplet states in such conjugated molecules has not been investigated in the past. Here, we report the observation of charge transfer from FAPbI 3 to the triplet state of a pyrene (Pyr)-based cationic ligand. Such a potential loss channel can be suppressed via delicate triplet management in polycyclic aromatic compounds. Interestingly, a subtle structural modification from Pyr to the triphenylene (TP) core gave rise to shallower triplets that prohibit electron transfer from perovskites. This strategy has led to TP-passivated PSCs achieving an enhanced power conversion efficiency (PCE) of 24.69% from 23.10% in Pyr-passivated counterparts. Moreover, the devices retained above 80% initial PCE after 4000 h of light soaking, which likely benefited from the reduced triplet electron trapping at the ligand-perovskite interface.
14 SOLAR ENERGY↗
Coercivity enhancement in hematite/permalloy heterostructures across the Morin transition
Interfacial effects between antiferromagnetic (AFM) and ferromagnetic (FM) materials have long been a center of magnetism studies. Aside from the exchange bias occurring at the AFM/FM interface, controlling the coercivity is another significant topic in magnetic recordings. The coercivity of FM materials is often determined through varying grain size, alloy composition, density of defects, etc., which is set during material growth and offers limited room for modification after growth. Hematite (α - Fe 2 O 3 ) is an AFM material that undergoes a temperature-controlled spin-flip transition, the so-called Morin transition. This transition gives an extra degree of freedom making hematite an intriguing component to study the exchange coupling when interfaced with an FM material. Here, in this work, changes in the magnetic properties of soft magnetic permalloy (Ni 81 Fe 19 , or Py) thin films grown on hematite were studied across the Morin transition. Surprisingly, these samples showed a remarkable change in coercivity during the Morin transition. We attribute this effect to the magnetic domain mixture of hematite during the Morin transition. Our findings present a novel method of controlling the coercivity of plain ferromagnetic thin films.
Antiferromagnet↗
Gating of Hydrophobic Nanopores with Large Anions
In this report, understanding ion transport in nanoporous materials is critical to a wide variety of energy and environmental technologies, ranging from ion-selective membranes, drug delivery, and biosensing, to ion batteries and supercapacitors. While nanoscale transport is often described by continuum models that rely on a point charge description for ions and a homogeneous dielectric medium for the solvent, here, we show that transport of aqueous solutions at a hydrophobic interface can be highly dependent on the size and hydration strength of the solvated ions. Specifically, measurements of ion current through single silicon nitride nanopores that contain a hydrophobic-hydrophilic junction show that transport properties are dependent not only on applied voltage but also the type of anion. We find that in Cl - -contained solutions the nanopores only conducted ionic current above a negative voltage threshold. On the other hand, introduction of large polarizable anions, such as Br - and I - , facilitated the pore wetting, making the pore conductive at all examined voltages. Molecular dynamics simulations revealed that the large anions, Br - and I - , have a weaker solvation shell compared to that of Cl - , and consequently were prone to migrate from the aqueous solution to the hydrophobic surface, leading to the anion accumulation responsible for pore wetting. The results are essential for designing nanoporous systems that are selective to ions of the same charge, for realization of ion-induced wetting in hydrophobic pores, as well as for fundamental understanding on the role of ion hydration shell on the properties of solid/liquid interfaces.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Defect features, texture and mechanical properties of friction stir welded lap joints of 2A97 Al-Li alloy thin sheets
1.4 mm 2A97 Al-Li alloy thin sheets were welded by friction stir lap welding using the stirring tools with different pin length at different rotational speeds. The influence of pin length and rotational speed on the defect features and mechanical properties of lap joints were investigated in detail. Microstructure observation shows that the hook defect geometry and size mainly varies with the pin length instead of the rotational speed. The size of hook defects on both the advancing side (AS) and the retreating side (RS) increased with increasing the pin length, leading to the effective sheet thickness decreased accordingly. Electron backscatter diffraction analysis reveals that the weld zones, especially the nugget zone (NZ), have the much lower texture intensity than the base metal. Some new texture components are formed in the thermo-mechanical affected zone (TMAZ) and the NZ of joint. Lap shear test results show that the failure load of joints generally decreases with increasing the pin length and the rotational speed. The joints failed during the lap shear tests at three locations: the lap interface, the RS of the top sheet and the AS of the bottom sheet. The fracture locations are mainly determined by the hook defects. - Highlights: • Hook defect size mainly varies with the pin length of stirring tool. • The proportion of LAGBs and substructured grains increases from NZ to TMAZ. • Weld zones, especially the NZ, have the much lower texture intensity than the BM. • Lap shear failure load and fracture location of joints is relative to the hook defects.
36 MATERIALS SCIENCE↗
Unveiling the influence of selective-area-regrowth interfaces on local electronic properties of GaN p-n junctions for efficient power devices
Here, we report correlated nanoscale mapping of the structure, composition, and properties of regrown GaN p-n junctions to identify how etching and non-planar regrowth processes limit diode performance via the introduction of unintentional dopants and defect states. p-GaN was selectively regrown in n-GaN trenches with SiO 2 masks of variable mask-to-trench-width ratio. Dilute Al layers were periodically introduced during regrowth as markers of the growth interface. Correlated nanoscale mapping of doping, conductivity, and dopant complexes was achieved with atom probe tomography (APT), scanning spreading resistance microscopy (SSRM), and cathodoluminescence (CL) spectroscopy, respectively. The Al marker layers, detected by APT, enabled reconstruction of the faceted growth interface and correlation of the dopant concentration with position and time. The p-GaN growth rate is proportional to the mask-to-trench width ratio while the dopant incorporation rate is invariant. At trench edges, magnesium incorporation is suppressed, and oxygen incorporation enhanced, due to preferential incorporation on the semi-polar growth surface, leading to compensation and less abrupt p-n junctions; the SiO 2 mask is a source of oxygen. Residual etch damage below the regrowth interface induces n-type and p-type conductivity, creating leakage pathways. The non-uniform Mg incorporation is driven by crystal anisotropy and is thus inherent to non-planar regrowth, but can be mitigated by engineering the regrowth interface and process parameters. The unprecedented integration of spatially resolved mapping of dopants, impurities, conductivity, and carrier type is a powerful approach to discriminating distinct factors that limit the performance of regrown diodes, enabling the rational optimization of process and device design.
36 MATERIALS SCIENCE↗
On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates
Abstract Topotactic reduction is critical to a wealth of phase transitions of current interest, including synthesis of the superconducting nickelate Nd 0.8 Sr 0.2 NiO 2 , reduced from the initial Nd 0.8 Sr 0.2 NiO 3 /SrTiO 3 heterostructure. Due to the highly sensitive and often damaging nature of the topotactic reduction, however, only a handful of research groups have been able to reproduce the superconductivity results. A series of in situ synchrotron‐based investigations reveal that this is due to the necessary formation of an initial, ultrathin layer at the Nd 0.8 Sr 0.2 NiO 3 surface that helps to mediate the introduction of hydrogen into the film such that apical oxygens are first removed from the Nd 0.8 Sr 0.2 NiO 3 / SrTiO 3 (001) interface and delivered into the reducing environment. This allows the square‐planar / perovskite interface to stabilize and propagate from the bottom to the top of the film without the formation of interphase defects. Importantly, neither geometric rotations in the square planar structure nor significant incorporation of hydrogen within the films is detected, obviating its need for superconductivity. These findings unveil the structural basis underlying the transformation pathway and provide important guidance on achieving the superconducting phase in reduced nickelate systems.
36 MATERIALS SCIENCE↗