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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thermal Properties of Polymer Hole-Transport Layers Influence the Efficiency Roll-off and Stability of Perovskite Light-Emitting Diodes

While the performance of metal halide perovskite light-emitting diodes (PeLEDs) has rapidly improved in recent years, their stability remains a bottleneck to commercial realization. Here, we show that the thermal stability of polymer hole-transport layers (HTLs) used in PeLEDs represents an important factor influencing the external quantum efficiency (EQE) roll-off and device lifetime. We demonstrate a reduced EQE roll-off, a higher breakdown current density of approximately 6 A cm -2 , a maximum radiance of 760 W sr -1 m -2 , and a longer device lifetime for PeLEDs using polymer HTLs with high glass-transition temperatures. Furthermore, for devices driven by nanosecond electrical pulses, a record high radiance of 1.23 MW sr -1 m -2 and an EQE of approximately 1.92% at 14.6 kA cm -2 are achieved. Thermally stable polymer HTLs enable stable operation of PeLEDs that can sustain more than 11.7 million electrical pulses at 1 kA cm -2 before device failure.

14 SOLAR ENERGY↗
DOE OSTI2021

Highly Efficient Pure‐Blue Light‐Emitting Diodes Based on Rubidium and Chlorine Alloyed Metal Halide Perovskite

Abstract Perovskite light‐emitting diodes (PeLEDs) are promising candidates for display and solid‐state lighting, due to their tunable colors, high conversion efficiencies, and low cost. However, the performance of blue PeLEDs is far inferior to that of the near‐infrared, red, and green counterparts. Here, the fabrication of pure‐blue PeLEDs with an emission peak at 475 nm, a peak external quantum efficiency of 10.1%, and a maximum luminance of 14 000 cd m −2 is demonstrated by tailoring the compositions of perovskites. The pure‐blue electroluminescence is achieved by simultaneous addition of rubidium and chlorine ions into CsPbBr 3 and incorporation of phenylethylammonium chloride forms quasi‐2D hybrid perovskites. The combination of these composition engineering results in blueshifted emissions without reducing the quantum yield. The judicious alloying is shown to be critical to result in the better morphology with suppressed current leakage and enhanced light outcoupling.

Yang, Yang↗
DOE OSTI2024

Exciton Dynamics in Layered Halide Perovskite Light‐Emitting Diodes

Abstract Layered halide perovskites have garnered significant interest due to their exceptional optoelectronic properties and great promises in light‐emitting applications. Achieving high‐performance perovskite light‐emitting diodes (PeLEDs) requires a deep understanding of exciton dynamics in these materials. This review begins with a fundamental overview of the structural and photophysical properties of layered halide perovskites, then delves into the importance of dimensionality control and cascade energy transfer in quasi‐2D PeLEDs. In the second half of the review, more complex exciton dynamics, such as multiexciton processes and triplet exciton dynamics, from the perspective of LEDs are explored. Through this comprehensive review, an in‐depth understanding of the critical aspects of exciton dynamics in layered halide perovskites and their impacts on future research and technological advancements for layered halide PeLEDs is provided.

Baek, Sung‐Doo↗
DOE OSTI2021

A New Type of Hybrid Copper Iodide as Nontoxic and Ultrastable LED Emissive Layer Material

Perovskite-based light-emitting diodes (PeLEDs) are promising candidates for next-generation solid-state lighting and display technologies. However, all current high-performance PeLEDs contain a toxic element (lead) and suffer from relatively low stability. Herein, we report a new type of lead-free LED using low-cost, eco-friendly, and robust copper(I) iodide hybrid material as the emissive layer (EML). Specifically, they are composed of copper iodide chains and organic ligands through ionic and coordinate bonds. Their remarkable stability and solution processability stem from this unique multifold bonding feature. High-quality thin films of 1D-Cu 4 I 6 (bttmp) 2 were fabricated by a simple, one-step spin-coating process. They exhibit high photoluminescence quantum yield (91%) and long-term air stability (>2000 h). An EQE of 5.02% was achieved for a prototype yellow LED using 1D-Cu 4 I 6 (bttmp) 2 EML. Its half-lifetime of 35.5 h obtained in open air outperforms that of most PeLEDs reported to date. Finally, this work opens a new direction for making LEDs based on ecofriendly and robust hybrid materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1983

Two classes of volcanic plumes on Io

Results of an analysis of the properties, source regions and deposits of volcanic plumes on Io are presented which suggest the presence of two plume types. Eruptions at the Aten Patera caldera in the south polar region and the Surt caldera in the far north, which were deduced to have taken place between the times of the Voyager 1 and Voyager 2 encounters from evidence of surface changes, are similar to the Pele eruption. These Pele-type eruptions are characterized by durations of from a few days to a few weeks, dark-red annular deposits of about 1400 km in diameter, temperatures of about 650 K and locations restricted to areas with large, silicate landforms. Smaller, more numerous eruptions of the Prometheus type were observed on both encounters, being characterized by durations in excess of several years, bright ringed deposits about 250 km in diameter, restriction to an equatorial location high in SO2 and temperatures less than 400 K. In addition, an intermediate type of feature was noted at either end of the linear feature Loki. Two separate mechanisms, involving SO2 and sulfur as driving sources, are proposed to account for the Pele- and Prometheus-type eruptions, respectively, and the discrete temperatures of the plumes are suggested to reflect the temperatures at which sulfur is a low-viscosity fluid.

Mcewen, A. S.↗
DOE OSTI2023

Reduced Energetic Disorders in Dion–Jacobson Perovskites for Efficient and Spectral Stable Blue LEDs

Metal halide perovskites have witnessed great success in green, red, and near-infrared light-emitting diodes (LEDs), yet blue LEDs still lag behind. Reducing undesired energetic disorders – broad n -phases and halide segregation – is considered as the most critical strategy to further improve the performances. Here, the study reports a newly designed and synthesized di-ammonium ligand with rigid π -conjugated rings and additional methyl groups to construct Dion–Jacobson (DJ) structure. Augmented coordination from the extra ammonium site and increased effective bulkiness from methyl groups lead to better distribution control over conventional mono-ammonium ligands. This enhances the radiative recombination of blue emissions in the film with homogeneous energy landscape and improved surface morphology, as evidenced by a series of imaging and mapping techniques. As a result, it demonstrates DJ perovskite LEDs (PeLEDs) with peak external quantum efficiencies of ≈4% at 484 nm and ≈11% at 494 nm, which are among the top reported for pure DJ phase-based PeLEDs in the corresponding wavelength regions. The results deepen the understanding of regulating energetic disorders in perovskite materials via molecular engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗
DOE OSTI2022

PeleC: An adaptive mesh refinement solver for compressible reacting flows

Reacting flow simulations for combustion applications require extensive computing capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools targets the largest supercomputers available and future exascale machines. We introduce PeleC, the compressible solver in the Pele suite, and detail its capabilities, including complex geometry representation, chemistry integration, and discretization. We present a comparison of development efforts using both OpenACC and AMReX’s C++ performance portability framework for execution on multiple GPU architectures. We discuss relevant details that have allowed PeleC to achieve high performance and scalability. PeleC’s performance characteristics are measured through relevant simulations on multiple supercomputers. The success of PeleC’s design for exascale is exhibited through demonstration of a 160 billion cell simulation and weak scaling onto 100% of Summit, an NVIDIA-based GPU supercomputer at Oak Ridge National Laboratory. Our results provide confidence that PeleC will enable future combustion science simulations with unprecedented fidelity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

ExaLearn – GenTen Tensor Software ECP Milestone

The objective of this milestone was to finish integrating GenTen tensor software with combustion application Pele using the Ascent in situ analysis software, partnering with the ALPINE and Pele teams. Also, to demonstrate the usage of the tensor analysis as part of a combustion simulation.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1980

Near-surface flow of volcanic gases on Io

Significant near-surface flow of gas several hundred kilometers from Pele (Plume 1) on Io is indicated by a series of bright, elongate albedo markings. Particles produced at small, local vents are apparently carried as much as 70 km farther 'downwind' from Pele. The gas densities and velocities necessary to suspend 0.1 to 10 micron particles at such a distance imply mass flow rates of 10 to the 7th - 10 to the 9th g/sec. Such flow rates are consistent with other estimates of mass transport by the plume. The large flow rates so far from the source allow an estimate of the rate of resurfacing of Io by lava flows and pyroclastics that is independent of estimates based on meteorite flux or on the amount of solids carried within the plumes themselves.

Lee, S. W.↗
NASA NTRS1991

SO2-rich equatorial basins and epeirogeny of Io

Comparison of Io's large scale topography with an SO2 abundance map shows that SO2 is concentrated in equatorial topographic basins. In these basins, about 30 pct. of the surface is covered by SO2 at all elevations above the mean triaxial figure, and SO2 coverage increases with decreasing elevation to as much as 56 pct. at elevations below -1.5 km. The correlation is not good from long 240 to 360 degs where bright areas are covered by red, Pele type plume fallout, and in the polar regions where the topography is poorly known. The histogram of SO2 abundance binned by elevation appears bimodal, with a secondary concentration of SO2 at high elevations, but it is not certain that this is significant. Additional observations suggest that the basins have relatively little higher frequency topographic relief. The distribution of active plumes and hotspots show no obvious correlation with the topography. However, the Pele type plume all erupted from regions higher than the mean figure, and five of the eight Prometheus type plumes are more energetic and are associated with high temperature hotspots, whereas Prometheus type plumes are long lived and require large volatile reservoirs.

Mcewen, Alfred S.↗
NASA NTRS2003

Volcanic Origin of Alkali Halides on Io

The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.

Schaefer, L.↗
NASA NTRS2005

Galileo SSI Observations of Volcanic Activity at Tvashtar Catena, Io

Introduction: We report on the analysis of the Galileo SSI's observations of the volcanic activity at Tvashtar Catena, Io as discussed by Milazzo et al. Galileo's Solid State Imager (SSI) observed Tvashtar Catena (63 deg N, 120 deg W) four times between November 1999 and October 2001, providing a unique look at the distinctive high latitude volcanism on Io. The November 1999 observation spatially resolved, for the first time, an active extraterrestrial fissure eruption. The brightness temperature of the lavas at the November 1999 fissure eruption was 1300 K. The second observation (orbit I27, February 2000) showed a large (approx. 500 sq km) region with many, small spots of hot, active lava. The third observation was taken in conjunction with a Cassini observation in December 2000 and showed a Pele-like plume deposition ring, while the Cassini images revealed a 400 km high Pele-type plume above the Catena. The final Galileo SSI observation of Tvashtar was acquired in October 2001, and all obvious (to SSI) activity had ceased, although data from Galileo's Near Infrared Mapping Spectrometer (NIMS) indicated that there was still significant thermal emission from the Tvashtar region. We have concentrated on analyzing the style of eruption during orbit I27 (February 2000). Comparison with a lava flow cooling model indicates that the behavior of the Tvashtar eruption during I27 does not match that of "simple" advancing lava flows. Instead, it may be an active lava lake or a complex set of lava flows with episodic, overlapping (in time and space) eruptions.

Milazzo, M. P.↗
DOE OSTI2021

Enabling Combustion Science Simulations for Future Exascale Machines

Reacting flow simulations for combustion applications require extensive computing capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools targets the largest supercomputers available and future exascale machines. We introduce PeleC, the compressible solver in the Pele suite, and detail its capabilities, including complex geometry representation, chemistry integration, and discretization. We present a comparison of development efforts using both OpenACC and AMReX's C++ performance portability framework for execution on multiple GPU architectures. We discuss relevant details that have allowed PeleC to achieve high performance and scalability. PeleC's performance characteristics are measured through relevant simulations on multiple supercomputers. The success of PeleC's design for exascale is exhibited through demonstration of a 160 billion cell simulation and weak scaling onto 100\% of Summit, an NVIDIA-based GPU supercomputer at Oak Ridge National Laboratory. Our results provide confidence that PeleC will enable future combustion science simulations with unprecedented fidelity.

combustion↗
DOE OSTI2024

Adaptive Mesh Refinement Simulations for Turbulent Reacting Flow

With the increased availability of exascale computing hardware, detailed simulations of realistic devices can be performed at practically relevant time and length scales. Insights into the multiscale driving mechanisms in compressible reacting flow systems with complex geometry, such as combustors, can be used for design optimization and technology improvements. However, to effectively perform these simulations, advanced numerical algorithms must be used to maintain solution accuracy without incurring undue computational costs. PeleC, part of the Pele suite of codes, leverages block-structured adaptive mesh refinement (AMR) through the AMReX library to capture fine-scale flow features in compressible reacting flows. In this talk, we discuss recent improvements to the numerical algorithms, particularly in regard to describing flows at complex boundary structures, and PeleC's performance on exascale computing hardware. We will demonstrate that PeleC is well-suited for modern, extreme-scale, heterogenous compute platforms.

combustion↗
DOE OSTI2022

PeleLMeX [SWR-22-48]

PeleLMeX is a solver for high fidelity reactive flow simulations, namely direct numerical simulation (DNS) and large eddy simulation (LES). The solver combines a low Mach number approach, adaptive mesh refinement (AMR), embedded boundary (EB) geometry treatment and high performance computing (HPC) to provide a flexible tool to address research questions on platforms ranging from small workstations to the world's largest GPU-accelerated supercomputers. PeleLMeX has been used to study complex flame/turbulence interactions in RCCI engines and hydrogen combustion or the effect of sustainable aviation fuel on gas turbine combustion. PeleLMeX is part of the Pele combustion Suite (https://amrex-combustion.github.io/)

Day, Marcus↗
DOE OSTI2024

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING↗