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At least 829 records · Page 46

Study of Se and Cl segregation in poly-crystalline CdSeTe

CdTe based thin film solar cells have shown to be competitive in terms of efficiency and low cost, but the polycrystalline structure and low minority carrier lifetime constrain CdTe based devices from reaching the theoretical efficiency limit. In this work, the effect of Se and Cl segregation in polycrystalline CdSeTe photovoltaic devices was studied. We demonstrated using two-photon time-resolved photoluminescence (TRPL) that the Se alloyed CdSeTe absorber layer shows high minority carrier lifetime, and used density functional theory (DFT) calculations to explain the origin of such high lifetime.

cadmium compounds↗

Seamless aperture and length enlargement of single crystalline materials for high-energy laser applications

An optically seamless method for increasing the aperture or length of nonlinear materials has been developed, which is suitable for optics in high energy laser systems and other applications. Differences between aperture and length scaling are analyzed. Bonding of component pairs of a nonlinear crystal, lithium tri-borate, is experimentally demonstrated by GAMDAN Optics Inc. and tested at the Laboratory of Laser Energetics at the University of Rochester. Here, a bonded crystal is shown to deliver beam quality and second harmonic conversion efficiency that is equivalent to that of a monolithic crystal of similar dimensions.

aperture scaling↗

Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes

Achieving perovskite-based high–color purity blue-emitting light-emitting diodes (LEDs) is still challenging. Here, we report successful synthesis of a series of blue-emissive two-dimensional Ruddlesden-Popper phase single crystals and their high–color purity blue-emitting LED demonstrations. Although this approach successfully achieves a series of bandgap emissions based on the different layer thicknesses, it still suffers from a conventional temperature-induced device degradation mechanism during high-voltage operations. To understand the underlying mechanism, we further elucidate temperature-induced device degradation by investigating the crystal structural and spectral evolution dynamics via in situ temperature-dependent single-crystal x-ray diffraction, photoluminescence (PL) characterization, and density functional theory calculation. The PL peak becomes asymmetrically broadened with a marked intensity decay, as temperature increases owing to [PbBr 6 ] 4- octahedra tilting and the organic chain disordering, which results in bandgap decrease. This study indicates that careful heat management under LED operation is a key factor to maintain the sharp and intense emission.

36 MATERIALS SCIENCE↗

Programming van der Waals interactions with complex symmetries into microparticles using liquid crystallinity

Asymmetric interactions such as entropic (e.g., encoded by nonspherical shapes) or surface forces (e.g., encoded by patterned surface chemistry or DNA hybridization) provide access to functional states of colloidal matter, but versatile approaches for engineering asymmetric van der Waals interactions have the potential to expand further the palette of materials that can be assembled through such bottom-up processes. We show that polymerization of liquid crystal (LC) emulsions leads to compositionally homogeneous and spherical microparticles that encode van der Waals interactions with complex symmetries (e.g., quadrupolar and dipolar) that reflect the internal organization of the LC. Experiments performed using kinetically controlled probe colloid adsorption and complementary calculations support our conclusion that LC ordering can program van der Waals interactions by ~20 k B T across the surfaces of microparticles. Because diverse LC configurations can be engineered by confinement, these results provide fresh ideas for programming van der Waals interactions for assembly of soft matter.

36 MATERIALS SCIENCE↗

Polymeric multimaterials by photochemical patterning of crystallinity

An organized combination of stiff and elastic domains within a single material can synergistically tailor bulk mechanical properties. However, synthetic methods to achieve such sophisticated architectures remain elusive. We report a rapid, facile, and environmentally benign method to pattern strong and stiff semicrystalline phases within soft and elastic matrices using stereo-controlled ring-opening metathesis polymerization of an industrial monomer, cis -cyclooctene. Dual polymerization catalysis dictates polyolefin backbone chemistry, which enables patterning of compositionally uniform materials with seamless stiff and elastic interfaces. Visible light–induced activation of a metathesis catalyst results in the formation of semicrystalline trans polyoctenamer rubber, outcompeting the formation of cis polyoctenamer rubber, which occurs at room temperature. This bottom-up approach provides a method for manufacturing polymeric materials with promising applications in soft optoelectronics and robotics.

Science & Technology - Other Topics↗

Deletion of a Peptidylprolyl Isomerase Gene Results in the Inability of Caldicellulosiruptor bescii To Grow on Crystalline Cellulose without Affecting Protein Glycosylation or Growth on Soluble Substrates

Caldicellulosiruptor bescii secretes a large number of complementary multifunctional enzymes with unique activities for biomass deconstruction. The most abundant enzymes in the C. bescii secretome are found in a unique gene cluster containing a glycosyl transferase (GT39) and a putative peptidyl prolyl cis-trans isomerase. Deletion of the glycosyl transferase in this cluster resulted in loss of detectable protein glycosylation in C. bescii, and its activity has been shown to be responsible for the glycosylation of the proline-threonine rich linkers found in many of the multifunctional cellulases. The presence of a putative peptidyl prolyl cis-trans isomerase within this gene cluster suggested that it might also play a role in cellulase modification. Here, we identify this gene as a putative prsA prolyl cis-trans isomerase. Deletion of prsA2 leads to the inability of C. bescii to grow on insoluble substrates such as Avicel, the model cellulose substrate, while exhibiting no differences in phenotype with the wild-type strain on soluble substrates. Finally, we provide evidence that the prsA2 gene is likely needed to increase solubility of multifunctional cellulases and that this unique gene cluster was likely acquired by members of the Caldicellulosiruptor genus with a group of genes to optimize the production and activity of multifunctional cellulases.

59 BASIC BIOLOGICAL SCIENCES↗

Unveiling the mechanism of remote epitaxy of crystalline semiconductors on 2D materials-coated substrates

Abstract Remote epitaxy has opened novel opportunities for advanced manufacturing and heterogeneous integration of two-dimensional (2D) materials and conventional (3D) materials. The lattice transparency as the fundamental principle of remote epitaxy has been studied and challenged by recent observations defying the concept. Understanding remote epitaxy requires an integrated approach of theoretical modeling and experimental validation at multi-scales because the phenomenon includes remote interactions of atoms across an atomically thin material and a few van der Waals gaps. The roles of atomically thin 2D material for the nucleation and growth of a 3D material have not been integrated into a framework of remote epitaxy research. Here, we summarize studies of remote epitaxy mechanisms with a comparison to other epitaxy techniques. In the end, we suggest the crucial topics of remote epitaxy research for basic science and applications. Graphical Abstract

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Thermally robust and highly stable method for splicing silica glass fiber to crystalline sapphire fiber

This research reports an advancement in splicing silica glass fiber to sapphire single-crystal optical fiber (SCF) using a specialized glass processing device, including data that demonstrate the thermal stability of the splice to 1000°C. A filament heating process was used to produce a robust splice between the dissimilar fibers. A femtosecond laser is used to inscribe a fiber Bragg gratings sensor into the SCF to measure the high-temperature capabilities and signal attenuation characteristics of the splice joint. The experimental results demonstrate that the proposed splicing method produces a splice joint that is robust, stable, repeatable, and withstands temperatures up to 1000°C with a low attenuation of 0.5 dB. Here, the proposed method allows placement of SCF-based sensors in the extreme environments encountered in various engineering fields, such as nuclear, chemical, aviation, and metals manufacturing, to enable improvements in process monitoring, product quality, and production efficiency.

36 MATERIALS SCIENCE↗

Screen-Printed Contacts for Crystalline Silicon Solar Cells: An Overview

Over the years, the photovoltaic market, worldwide, has been witnessing a double-digit growth rate. The silicon solar cell manufacturing technology has evolved to utilize raw materials optimally to address this growth. One of the ways in which manufacturers are addressing the challenge is by increasing the cell size and making thinner wafers. With this change in parameters, understanding the metal contact formation in solar cells becomes paramount to improve their efficiency. Screen printing is a widely used method to form metal contacts on solar cells and is ideally suited for large-volume manufacturing. This paper presents a review of the (a) role of screen printing in various solar cell architectures and (b) existing models for current conduction and contact formation mechanisms. An alternate approach to current conduction and contact formation mechanism in silicon solar cells is proposed.

contacts↗

A representation-independent electronic charge density database for crystalline materials

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.

36 MATERIALS SCIENCE↗

pymatgen-analysis-defects: A Python package for analyzing point defects in crystalline materials

Point defects can often determine the properties of semiconductor and optoelectronic materials. Due to the large simulation cell and the higher-cost density functionals required for defect simulations, the computational cost of defect calculations is often orders of magnitude higher than that of bulk calculations. As such, managing and curating the results of the defect calculations generated by a single user has the potential to save a significant amount of computational resources. Moreover, eventually building a high-quality, persistent defects database will significantly reduce the computational cost of defect calculations for the entire community.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multipole groups and fracton phenomena on arbitrary crystalline lattices

Multipole symmetries are of interest in multiple contexts, from the study of fracton phases, to nonergodic quantum dynamics, to the exploration of new hydrodynamic universality classes. However, prior explorations have focused on continuum systems or hypercubic lattices. In this work, we systematically explore multipole symmetries on arbitrary crystal lattices. We explain how, given a crystal structure (specified by a space group and the occupied Wyckoff positions), one may systematically construct all consistent multipole groups. We focus on two-dimensional crystal structures for simplicity, although our methods are general and extend straightforwardly to three dimensions. We classify the possible multipole groups on all two-dimensional Bravais lattices, and on the Kagome and breathing Kagome crystal structures to illustrate the procedure on general crystal lattices. Using Wyckoff positions, we provide an in-principle classification of all possible multipole groups in any space group. We explain how, given a valid multipole group, one may construct a consistent lattice Hamiltonian and a low-energy field theory. We then explore the physical consequences, beginning by generalizing certain results originally obtained on hypercubic lattices to arbitrary crystal structures. Next, we identify two apparently novel phenomena: an emergent, robust subsystem symmetry on the triangular lattice, and an exact multipolar symmetry on the breathing Kagome lattice that does not include conservation of charge (monopole), but instead conserves a vector charge. This makes clear that there is new physics to be found by exploring the consequences of multipolar symmetries on arbitrary lattices, and this work provides the map for the exploration thereof, as well as guiding the search for emergent multipolar symmetries and the attendant exotic phenomena in real materials based on nonhypercubic lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Early Career: Mesoscale Fragments of Crystalline Silicon by Chemical Synthesis (Final Technical Report)

Silicon has transformed the modern era, with applications in computing, solar cells, energy storage, and beyond. The traditional approach to making silicon is a high-temperature “top-down” process that affords only the most stable form of silicon, leaving hidden vast swathes of structure-function space. The goal of this program was to establish new approaches to making silicon-based materials from the bottom-up, allowing structural precision from the atomic level up to the bulk, and to understand how structure influences function. Key results included the development of the cyclosilane building blocks and low-temperature methods for their polymerization, as well as new tools for spectroscopic characterization. In addition to revealing new materials chemistry insights, in the five-year period covered by this award, this work resulted in 11 publications and three graduate student theses.

36 MATERIALS SCIENCE↗

Ion Exchange Processing of AP-105 Hanford Tank Waste through Crystalline Silicotitanate in a Staged 2- then 3-Column System

The U.S. Department of Energy (DOE) is working to expedite processing of Hanford tank waste supernate at the Hanford Waste Treatment and Immobilization Plant (WTP). To support this goal, Washington River Protection Solutions, LLC (WRPS, Richland, WA) is designing a system for suspended solids and cesium (Cs/ 137 Cs) removal from Hanford tank waste supernate. The effluent will then be sent to the WTP Low-Activity Waste (LAW) Facility for vitrification. The Cs removal is critical for eliminating the high dose rate associated with 137 Cs and facilitating a contact maintenance philosophy for the LAW Facility. The maximum 137 Cs concentration in the LAW sent to the WTP is targeted to be below the 3.18E-5 Ci 137 Cs/mole of Na waste acceptance criteria (WAC) limit. The filtration and ion exchange systems will be placed near the Hanford tanks and are collectively termed the Tank Side Cesium Removal (TSCR) system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗