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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Predicting Open Quantum Dynamics with Data-Informed Quantum-Classical Dynamics

We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be optimized to fit sparse and noisy data from local observations of an extensive open quantum system. We demonstrate the accuracy and efficiency of DIQCD for both experimental and simulated quantum devices. We show that DIQCD can predict entanglement dynamics of ultracold molecules (calcium fluoride) in optical tweezer arrays. DIQCD also successfully predicts carrier mobility in organic semiconductors (rubrene) with accuracy comparable to nearly exact numerical methods.

Lindblad equation↗
DOE OSTI2020

Mixed-dimensional stackable electronics enabled by freestanding 2D/3D materials

2D material-based devices have received great deal of attention as they can be easily stacked to obtain multifunctionality. With their ultrathin thicknesses, such multifunctioning devices become so flexible and conformal that they can be placed onto any 3D featured surfaces. However, 2D heterostructures are typically demonstrated as stacked flakes where single or few devices can be fabricated due to lack of strategies for layer-by-layer stacking of 2D materials at the wafer scale. In this talk, I will discuss about our unique strategy to isolate wafer-scale 2D materials into monolayers and stack them into a heterostructures by using a layer-resolved splitting (LRS) technique. This technique enables my group at MIT to explore unprecedented wafer-scale 2D heterodevices including integrated photonics, 3D neuromorphic computing, and microLEDs, which will be introduced in my talk. While 2D heterostructures promise interesting futuristic devices, the performance of 2D material-based devices is substantially inferior to that of conventional 3D semiconductor materials. However, 3D materials exist as their bulk form, thus it is challenging to stack them together for heterostructures. Obviously, conformal coating of such single-crystalline bulks on 3D features is impossible. My group at MIT has recently invented a 2D materials-based layer transfer (2DLT) technique that can produce single-crystalline freestanding membranes from any compound materials with their excellent semiconducting performance. This technique is based on remote epitaxy of single-crystalline films on graphene followed by peeling from graphene. Stacking of freestanding 3D material membranes will enable unprecedented 3D heterostructures whose performance is expected to be superior to that of 2D heterostructures. I will talk about our group’s effort to apply single-crystalline freestanding membranes for flexible, conformal electronics as well as for 3D heterostructures. Finally, I will conclude my talk by discussing perspectives of coupling 2D-3D freestanding membranes for 2D-3D mixed heterostructured devices that can be enabled by our LRS and 2DLT techniques.

Kim, Jeehwan↗
DOE OSTI2022

Low temperature CVD growth of WSe 2 enabled by moisture-assisted defects in the precursor powder

Two-dimensional transition metal dichalcogenides (TMDs) have been proposed for a wide variety of applications, such as neuromorphic computing, flexible field effect transistors, photonics, and solar cells, among others. However, for most of these applications to be feasible, it is necessary to integrate these materials with the current existing silicon technology. Although chemical vapor deposition is a promising method for the growth of high-quality and large-area TMD crystals, the high temperatures necessary for the growth make this technique incompatible with the processes used in the semiconductor industry. Herein, we demonstrate the possibility of low-temperature growth of TMDs, using tungsten selenide (WSe 2 ) as a model, by simply using moisture-assisted defective tungsten oxide (WO 3 ) precursor powders during the growth of these materials. Density functional theory calculations reveal the mechanism by which moisture promotes the defect formation on the precursor crystal structure and how it dictates the reduction of the temperature of the growth. The results were compared with the standard growth at high temperatures and with a precursor mixture with alkali salts to show the high quality of the WSe 2 grown at temperatures as low as 550 °C. To conclude, the work improves the understanding of nucleation and growth mechanisms of WSe 2 at low temperatures and provides a useful strategy for the growth of TMDs at temperatures required for the back-end-of-line compatibility with current silicon technology.

2D materials↗
DOE OSTI2023

Subtle Molecular Changes Largely Modulate Chiral Helical Assemblies of Achiral Conjugated Polymers by Tuning Solution-State Aggregation

Understanding the solution-state aggregate structure and the consequent hierarchical assembly of conjugated polymers is crucial for controlling multiscale morphologies during solid thin-film deposition and the resultant electronic properties. However, it remains challenging to comprehend detailed solution aggregate structures of conjugated polymers, let alone their chiral assembly due to the complex aggregation behavior. Herein, we present solution-state aggregate structures and their impact on hierarchical chiral helical assembly using an achiral diketopyrrolopyrrole-quaterthiophene (DPP-T4) copolymer and its two close structural analogues wherein the bithiophene is functionalized with methyl groups (DPP-T2M2) or fluorine atoms (DPP-T2F2). Combining in-depth small-angle X-ray scattering analysis with various microscopic solution imaging techniques, we find distinct aggregate in each DPP solution: (i) semicrystalline 1D fiber aggregates of DPP-T2F2 with a strongly bound internal structure, (ii) semicrystalline 1D fiber aggregates of DPP-T2M2 with a weakly bound internal structure, and (iii) highly crystalline 2D sheet aggregates of DPP-T4. These nanoscopic aggregates develop into lyotropic chiral helical liquid crystal (LC) mesophases at high solution concentrations. Intriguingly, the dimensionality of solution aggregates largely modulates hierarchical chiral helical pitches across nanoscopic to micrometer scales, with the more rigid 2D sheet aggregate of DPP-T4 creating much larger pitch length than the more flexible 1D fiber aggregates. Combining relatively small helical pitch with long-range order, the striped twist-bent mesophase of DPP-T2F2 composed of highly ordered, more rigid 1D fiber aggregate exhibits an anisotropic dissymmetry factor (g-factor) as high as 0.09. This study can be a prominent addition to our knowledge on a solution-state hierarchical assembly of conjugated polymers and, in particular, chiral helical assembly of achiral organic semiconductors that can catalyze an emerging field of chiral (opto)electronics.

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

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗
DOE OSTI2021

Formation Pathway of Wurtzite-like Cu 2 ZnSnSe 4 Nanocrystals

Cu 2 ZnSnSe 4 is a direct band gap semiconductor composed of Earth-abundant elements, making it an attractive material for thin film photovoltaic technologies. Cu 2 ZnSnSe 4 crystallizes in the kesterite structure type as a bulk material, but it can also crystallize in a metastable wurtzite-like crystal structure when synthesized on the nanoscale. The wurtzite-like polymorph introduces unique and useful properties to Cu 2 ZnSnSe 4 materials, including widely tunable band gaps and superior composi-tional flexibility as compared to kesterite Cu 2 ZnSnSe 4 . Here, we investigate the formation pathway of colloidally prepared wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. We show that this quaternary material forms through a chain of reactions, starting with binary Cu 3 Se 2 nanocrystals that, due to both kinetic and thermodynamic reasons, preferentially react with tin to yield hexagonal copper tin selenide intermediates. Furthermore, these ternary intermediates then react with zinc to form the resulting wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. Based on this formation pathway, we suggest synthetic methods that may prevent the for-mation of unwanted impurity phases that are known to hamper the efficiency of Cu 2 ZnSnSe 4 -based optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Integrated Harsh Environment Gas / Temperature Wireless Microwave Acoustic Sensor System for Fossil Energy Applications

There is a significant need for sensors capable of detecting gases, such as H 2 , O 2 , NO x , SO x within harsh environments encountered in power plants, industrial manufacturing, oil and gas exploration, and aerospace applications. This project successfully demonstrated the use of wireless microwave acoustic sensor technology for the detection of gases (H 2 or O 2 ) from ambient temperatures up to 650°C. The work focused on langasite (LGS) based surface acoustic wave resonator (SAWR) sensors as the harsh-environment sensor platform and explored multiple combinations of high-temperature thin films and device structures which were used to increase the sensor platform stability and detection capability at temperatures in the operational range of 150°C to 700°C. Specific material configurations that were investigated include: yttria-stabilized-zirconia (YSZ) decorated with Pt nanoparticles, atomic layer deposited (ALD) Al 2 O 3 , palladium, and Pt/Al 2 O 3 co-deposited electrode alloys. Through the deposition of YSZ at temperatures as high as 850°C and the use of graded alloy concentrations of Pt in the fabrication of the Pt/Al 2 O 3 electrode structures, film stress problems were mitigated, and sensor operation and stability achieved. To test and evaluate SAWR sensor performance for the detection of H 2 and O 2 under the influence of temperature variations, a comprehensive gas sensor control system and test apparatus was created to operate within a laboratory box furnace-controlled environment. In addition to the advancement in thin film materials through the deposition and fabrication techniques mentioned above, the work characterized the performance of sensors containing these films in the presence of oxidizing and reducing gases between 25°C and 700°C. In particular, the work revealed that the exposure of the SAWR sensor surfaces to oxidizing environments significantly improve the sensor response to H 2 , whereas the exposure of the sensor to reducing environments at high temperatures (≈ 500°C) renders the sensor irresponsive to H 2 , requiring sensor surface treatment at high temperatures (above 500°C) to recover the responsiveness to H 2 . The SAWR sensors have been also tested for wireless operation and array operation using multiple orientations to resolve the detection of gases under temperature variations. The work developed at the University of Maine was aided by a collaboration with the NETL Research and Innovation Center, Pittsburgh, PA, where thin film materials and device structures fabricated at UMaine were tested and characterized using NETL gas reactors and surface analysis techniques. SAWR sensors fabricated at UMaine were exposed multiple times to temperatures up to 700°C and H 2 concentrations up to 100% in the NETL facilities to measure the sensor performance. Environetix Technologies Corporation, a UMaine harsh-environment sensor spin-off company, also provided support and assistance in sensor system testing and implementation. The sensor small size and configuration allows flexible sensor placement and embedding of multiple sensor arrays into a variety of components within power systems and other aerospace or industrial settings that need to be interrogated wirelessly. The SAW platform is an attractive option for high-temperature harsh-environment gas sensing applications due to its inherent features, namely small size, capability of battery-free and wireless operation, and cost effective scale production using well-established production techniques from the semiconductor industry. The research findings achieved in this work, particularly advances regarding the fabrication and performance of the SAWR gas sensor platform, can be adapted and transferred to industrial power plants and other harsh environments.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Synthesis of nickel selenide thin films for high performance all-solid-state asymmetric supercapacitors

As a significant semiconductor, nickel selenide shows enormous potential and extensive application prospects in the field of sensor, photocatalysis and supercapacitor. In this paper, nickel selenide (Ni 3 Se 2 , NiSe) thin films were successfully fabricated on stainless-steel sheet using a facile, effective electrodeposition technique. The morphologies, microstructures and chemical compositions of the thin films are characterized systematically. Electrochemical tests exhibit that the Ni3Se2 and NiSe possess high specific capacitance of 581.1 F/g and 1644.7 F/g, respectively. A flexible, all-solid-state asymmetric supercapacitor is assembled by utilizing NiSe film as positive electrode and activated carbon as negative electrode. The solid device delivers a high areal capacitance of 27.0 mF/cm 2 at the current density of 0.7 mA/cm 2 . Furthermore, the maximum volumetric energy density and power density of the NiSe//AC asymmetric SCs can achieve 0.26 mWh/cm 3 and 33.35 mW/cm 3 , respectively. The device shows robust cycling stability with 84.6% capacitance retention after 10000 cycles, outstanding flexibility and satisfactory mechanical stability. Moreover, two devices in series can light up a red light-emitting diode, which displayed great potential applications for energy storage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Invited: Bambu: an Open-Source Research Framework for the High-Level Synthesis of Complex Applications

This paper presents the open-source High-Level Synthesis research framework Bambu. The framework provides an open-source starting point to experiment with new ideas across High-Level Synthesis, high-level verification and debugging, FPGA/ASIC design, design flow space exploration, and parallel hardware accelerator design. The tool accepts as input standard C/C++ specifications and compiler intermediate representations (IRs) coming from the well-known Clang/LLVM and GCC com- pilers. The broad spectrum and flexibility of input formats allow the electronic design automation (EDA) research community to explore and integrate new transformations and optimizations. The easily extendable modular framework already includes many op- timizations and HLS benchmarks. The integration with synthesis and verification backends (commercial and open-source) allows researchers to quickly test any new finding and easily obtain performance and resource usage metrics for a given application. Different FPGA devices are supported from several different vendors: AMD/XILINX, Intel/Altera, Lattice Semiconductor, and NanoXplore. Finally, integration with the OpenRoad open-source end-to-end silicon compiler perfectly fits with the recent push towards open-source EDA.

Ferrandi, Fabrizio↗
DOE OSTI2024

Enhanced minority carrier lifetime in bulk hydrogen-passivated InAsSbBi

We investigate the bulk passivation of the dilute bismide alloy InAsSbBi by plasma-assisted hydrogenation. InAsSbBi is of significant interest for mid- to long-wave infrared photodetection due to its bandgap flexibility and potential integration with heterostructured photodetector architectures. Epitaxially grown InAsSbBi samples are characterized by photoluminescence and time-resolved photoluminescence measurements for a range of hydrogenation conditions. Increases in the minority carrier lifetime of over 3× are reported, with no degradation over a period of months following the treatment. Photoluminescence measurements confirm that the hydrogenation process improves the InAsSbBi optical properties. These results offer a path toward the improved performance of InAsSbBi-based photodetectors and potentially other narrow bandgap semiconductor materials and material systems.

Physics↗
DOE OSTI2020

Group-III nitride devices and systems on IBAD-textured substrates

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111> oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer. Electronic devices such as LEDs can be manufactured from such structures. Because the substrate can act as both a reflector and a heat sink, transfer to other substrates, and use of external reflectors and heat sinks, is not required, greatly reducing costs. Large area devices such as light emitting strips or sheets may be fabricated using this technology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Group-III nitride devices and systems on IBAD-textured substrates

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111>oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer. Electronic devices such as LEDs can be manufactured from such structures. Because the substrate can act as both a reflector and a heat sink, transfer to other substrates, and use of external reflectors and heat sinks, is not required, greatly reducing costs. Large area devices such as light emitting strips or sheets may be fabricated using this technology.

Matias, Vladimir↗
DOE OSTI2022

Toward Robust Autotuning of Noisy Quantum dot Devices

The current autotuning approaches for quantum dot (QD) devices, while showing some success, lack an assessment of data reliability. This leads to unexpected failures when noisy or otherwise low-quality data is processed by an autonomous system. In this work, we propose a framework for robust autotuning of QD devices that combines a machine learning (ML) state classifier with a data quality control module. The data quality control module acts as a “gatekeeper” system, ensuring that only reliable data are processed by the state classifier. Lower data quality results in either device recalibration or termination. To train both ML systems, we enhance the QD simulation by incorporating synthetic noise typical of QD experiments. We confirm that the inclusion of synthetic noise in the training of the state classifier significantly improves the performance, resulting in an accuracy of 95.0(9)% when tested on experimental data. We then validate the functionality of the data quality control module by showing that the state classifier performance deteriorates with decreasing data quality, as expected. Our results establish a robust and flexible ML framework for autonomous tuning of noisy QD devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

From Deposition to Encapsulation: Roll-to-roll manufacturing of organic light emitting devices for lighting (Final Report)

Organic light emitting devices (OLEDs) are promising solid state light sources due to their high efficiency, high color quality and flexible form factors. The key to enable low cost OLED lighting, is to rapidly fabricate thin film organic layers on a continuous flexible roll, called R2R processing. This project aims to investigate the feasibility of mass production of OLED lighting using the R2R process, from deposition to encapsulation. A high efficiency white OLED is fabricated on 10 cm-wide substrate rolls in a pilot R2R tool comprising of two different organic deposition: vacuum thermal evaporation (VTE) and organic vapor phase deposition (OVPD). A high quality encapsulation process to package OLEDs is demonstrated using an atomic layer deposition tool integrated to the R2R system without air exposure. The method to achieve ultrahigh deposition rates required by R2R processing is demonstrated by OVPD. Uniform organic semiconductor thin films grown by OVPD at rates as high as 50 Å/s are achieved. A comprehensive numerical model that is capable of simulating complex, multilayer WOLED structures is developed to provide an alternative to experimental iterations of OLED design and tests. A cost estimate on the R2R production of WOLEDs for lighting is developed. Assuming a WOLED luminance of 10 klm/m 2 , the cost of a WOLED light engine is anticipated to be $\$ 12.5$ /klm. With incremental reduction in material and driver costs and improved luminance, the cost of WOLED lighting can be reduced to $\$ 6.3$ /klm in the near term. These findings suggest OLED lighting can be volume manufactured by R2R vapor deposition methods with much reduced costs compared to current batch processing methods, potentially positioning WOLEDs for use in numerous premium lighting applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Bidirectional Suzuki Catalyst Transfer Polymerization of Poly( p -phenylene)

Suzuki catalyst transfer polymerization (SCTP) has emerged as an effective method for accessing length-controlled π-conjugated poly(p-phenylene). Regio-controlled functional group sequencing along the backbone and the chain ends of synthetic polymers remains a challenge for the successful integration of organic semiconductors in sensors and electronic devices. Here, we report a bidirectional SCTP system based on dinuclear palladium(II) initiators. Functional groups transferred during the initiation and termination steps unlock independently addressable synthetic handles at the polymer core and respective chain ends. These functional groups open opportunities for late-stage regio-controlled and chemoselective derivatizations. Control over key polymer parameters, including molecular weight (M n ), dispersity ( Đ = M w /M n ), degree of polymerization ( DP ), termination efficiency, and functional group interconversion, is corroborated by size exclusion chromatography (SEC) and NMR spectroscopy. The modular design of SCTP initiators, in combination with commercially available terminating groups, represents a highly flexible toolbox for late-stage polymer conjugation, e.g., chemoselective anchoring groups for integration with functional electronics or bioorthogonal conjugation for molecular sensing.

Aldehydes↗
DOE OSTI2022

Orientated Growth of Ultrathin Tellurium by van der Waals Epitaxy

Abstract Tellurium, as an elemental van der Waals semiconductor, has intriguing anisotropic physical properties owing to its inherent 1D crystal structure. To exploit the anisotropic and thickness‐dependent behavior, it is important to realize orientated growth of ultrathin tellurium. Here, van der Waals epitaxial growth of Te on the surface of 2D transition metal dichalcogenides is systematically investigated. Orientated growth of Te with a thickness down to 5 nm is realized on three‐fold symmetric substrates (WSe 2 , WS 2 , MoSe 2 , and MoS 2 ), where the atomic chains of Te are aligned with the armchair directions of substrates. 1D/2D moiré superlattices are observed for the Te/WSe 2 heterostructure. This method is extended to the growth of SeTe alloys, providing flexibility for band engineering. Finally, growth of textured Te film is demonstrated on the lower‐symmetry surface of WTe 2 .

Zhao, Chunsong↗
DOE OSTI2024

Realizing Steady-State Microbunching with Optical Stochastic Crystallization

Optical Stochastic Cooling (OSC) is a state-of-the-art beam cooling technology first demonstrated in 2021 at the IOTA storage ring at Fermilab's FAST facility. A second phase of the research program is planned to run in early 2025 and will incorporate an optical amplifier to enable significantly increased cooling rates and greater operational flexibility. In addition to beam cooling, an OSC system can be configured to enable advanced control over the phase space of the beam. An example operational mode could enable crystallization, where the particles in a bunch are locked into a self-reinforcing, regular microstructure at the OSC fundamental wavelength; we refer to this as Optical Stochastic Crystallization (OSX). OSX represents a new path toward Steady-State Microbunching (SSMB), which may enable light sources combining the high brightness of a free-electron laser with the high repetition rate of a storage ring. Such a source has applications from the terahertz to the extreme ultraviolet (EUV), including high-power EUV generation for semiconductor lithography. This contribution will discuss the status of the OSC experimental program and its potential to achieve the first demonstration of SSMB during the upcoming experimental run.

Wallbank, M.↗
DOE OSTI2025

Realizing Steady-State Microbunching with Optical Stochastic Crystallization

Optical Stochastic Cooling (OSC) is a state-of-the-art beam cooling technology first demonstrated in 2021 at the IOTA storage ring at Fermilab's FAST facility. A second phase of the research program is planned to run in 2026 and will incorporate an optical amplifier to enable significantly increased cooling rates and greater operational flexibility. In addition to beam cooling, an OSC system can be configured to enable advanced control over the phase space of the beam. An example operational mode could enable crystallization, where the particles in a bunch are locked into a self-reinforcing, regular microstructure at the OSC fundamental wavelength; we refer to this as Optical Stochastic Crystallization (OSX). OSX represents a new path toward Steady-State Microbunching (SSMB), which may enable light sources combining the high brightness of a free-electron laser with the high repetition rate of a storage ring. Such a source has applications from the terahertz to the extreme ultraviolet (EUV), including high-power EUV generation for semiconductor lithography. This contribution will discuss the integration of OSX development as part of the OSC program at IOTA. The design of an accelerator lattice to enable the mechanism and associated high fidelity simulations will be shown, and a path to realizing an experimental demonstration will be discussed.

Wallbank, Michael James [Fermilab]↗