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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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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analog Quantum Simulation of the Dynamics of Open Quantum Systems with Quantum Dots and Microelectronic Circuits

We introduce a general setup for the analog quantum simulation of the dynamics of open quantum systems based on semiconductor quantum dots electrically connected to a chain of quantum RLC electronic circuits. The dots are chosen to be in the regime of spin-charge hybridization to enhance their sensitivity to the RLC circuits while mitigating the detrimental effects of unwanted noise. In this context, we establish an experimentally realizable map between the hybrid system and a qubit coupled to thermal harmonic environments of arbitrary complexity that enables the analog quantum simulation of open quantum systems. We assess the utility of the simulator by numerically exact emulations that indicate that the experimental setup can faithfully mimic the intended target even in the presence of its natural inherent noise. We further provide a detailed analysis of the physical requirements on the quantum dots and the RLC circuits needed to experimentally realize this proposal that indicates that the simulator can be created with existing technology. The approach can exactly capture the effects of highly structured non-Markovian quantum environments typical of photosynthesis and chemical dynamics, and offer clear potential advantages over conventional and even quantum computation. The proposal opens a general path for effective quantum dynamics simulations based on semiconductor quantum dots.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Guided anisotropic oxygen transport in vacancy ordered oxides

Abstract Anisotropic and efficient transport of ions under external stimuli governs the operation and failure mechanisms of energy-conversion systems and microelectronics devices. However, fundamental understanding of ion hopping processes is impeded by the lack of atomically precise materials and probes that allow for the monitoring and control at the appropriate time- and length- scales. In this work, using in-situ transmission electron microscopy, we directly show that oxygen ion migration in vacancy ordered, semiconducting SrFeO 2.5 epitaxial thin films can be guided to proceed through two distinctly different diffusion pathways, each resulting in different polymorphs of SrFeO 2.75 with different ground electronic properties before reaching a fully oxidized, metallic SrFeO 3 phase. The diffusion steps and reaction intermediates are revealed by means of ab-initio calculations. The principles of controlling oxygen diffusion pathways and reaction intermediates demonstrated here may advance the rational design of structurally ordered oxides for tailored applications and provide insights for developing devices with multiple states of regulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Photothermal alternative to device fabrication using atomic precision advanced manufacturing techniques

The attachment of dopant precursor molecules to depassivated areas of hydrogen-terminated silicon templated with a scanning tunneling microscope (STM) has been used to create electronic devices with subnanometer precision, typically for quantum physics experiments. This process, which we call atomic precision advanced manufacturing (APAM), dopes silicon beyond the solid-solubility limit and produces electrical and optical characteristics that may also be useful for microelectronic and plasmonic applications. However, scanned probe lithography lacks the throughput required to develop more sophisticated applications. In this work, we demonstrate and characterize an APAM device workflow where scanned probe lithography of the atomic layer resist has been replaced by photolithography. An ultraviolet laser is shown to locally and controllably heat silicon above the temperature required for hydrogen depassivation on a nanosecond timescale, a process resistant to under- and overexposure. STM images indicate a narrow range of energy density where the surface is both depassivated and undamaged. Modeling that accounts for photothermal heating and the subsequent hydrogen desorption kinetics suggests that the silicon surface temperatures reached in our patterning process exceed those required for hydrogen removal in temperature-programmed desorption experiments. A phosphorus-doped van der Pauw structure made by sequentially photodepassivating a predefined area and then exposing it to phosphine is found to have a similar mobility and higher carrier density compared with devices patterned by STM. Lastly, it is also demonstrated that photodepassivation and precursor exposure steps may be performed concomitantly, a potential route to enabling APAM outside of ultrahigh vacuum.

nanoscale devices↗
DOE OSTI2024

Embracing disorder in quantum materials design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Embracing Disorder in Quantum Materials Design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Excitation protocols for nonlinear phononics in bismuth and antimony

Here, we study the optical generation and control of coherent phonons in elemental bismuth (Bi) and antimony (Sb) using a classical equation of motion informed by first-principles calculations of the potential energy surface and the frequency-dependent macroscopic dielectric function along the zone-centered optical phonon coordinates. Using this approach, we demonstrate that phonons with the largest optomechanical couplings also have the strongest degree of anharmonicity among the zone-centered modes, a result of the broken-symmetry structural ground state of Bi and Sb. We show how this anharmonicity, explaining the light-induced phonon softening observed in experiments, prevents the application of standard phonon-amplification and annihilation protocols. We introduce a simple linearization protocol that extends the use of such protocols to the case of anharmonic phonons in broken-symmetry materials, and demonstrate its efficiency at high displacement amplitudes. Our formalism and results provide a path for improving optical control in nonlinear phononics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Radical Atom: Mechanosynthetic 3D Printing of an Atomically Precise SPM Tip

This research effort sought to overcome current limitations in scanning probe-based atomic manipulation to enable atomically precise manufacturing (APM). Previous theoretical and experimental works on atom by atom and molecule by molecule fabrication of precise structures are limited to essentially to two-dimensions. APM will enable a paradigm shift in 21st century manufacturing practices in which every single atom in a electronic chip, device or machine can be placed in an exact and predefined position in three-dimensions. By providing a general method for generating reproducible SPM tip structure, this project will drive forward the entire field of atomically precise scanning probe microscopy, opening the door to positional control of nearly arbitrary covalent chemistry. Such control could, for example, be used in applications such as novel 2.5 or 3D microchip fabrication. The creation of a unique manufacturing method through APM has the potential to impact technologies at the theoretical limits of performance, weight, and utility including: solid-state quantum and spintronic computing systems, high efficiency optical antenna, solar power systems, defect engineered materials and extremely efficient catalysts. Although this experiment focused on pick-and-place non-scalable APM, the better understanding of the chemistry is crucial to the eventual goal of scalable APM. To place individual atoms into a specified location is a seminal aspiration of researchers and engineers in the many fields and may have early premium applications in medical devices and microelectronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Hierarchically ordered porous transition metal compounds from one-pot type 3D printing approaches

Solution-based soft matter self-assembly (SA) promises unique material structures and properties from approaches including additive manufacturing/three-dimensional (3D) printing. The 3D printing of periodically ordered porous functional inorganic materials through SA unfolding during printing remains a major challenge, however, due to the often vastly different ordering kinetics of separate processes at different length scales. Here, we report a “one-pot” direct ink writing process to produce hierarchically porous transition metal nitrides and precursor oxides from block copolymer (BCP) SA. Heat treatment protocols identified in various environments enable mesostructure retention in the final crystalline materials with periodic lattices on three distinct length scales. Moreover, embedded printing enables the first BCP directed mesoporous non-self-supporting helical oxides and nitrides. Resulting nitrides are superconducting, with record nanoconfinement-induced upper critical fields correlated with BCP molar mass and record surface areas for compound superconductors. Results suggest scalable porous functional inorganic material formation approaches for applications including catalysis, sensing, and microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Practical Probabilistic Programming

Recent advances in probabilistic programming languages (PPLs) have provided the capability for exact inference: computing a closed-form probability distribution for a given probabilistic program. In particular, the new language Roulette uses a language oriented programming (LOP) approach, wherein analysts build new programming languages on top of a set of primitives provided by Roulette, which then translates these structures into a weighted model counting problem which can be solved by automated reasoning tools. However, because Roulette provides few convenience features, developing these new languages is challenging even for expert users. We developed a standard library of common probability functions for Roulette with the goal of improved usability. This included approximation of continuous probability density functions using discrete probability mass functions. We demonstrated this approach by modeling a cosmic ray striking a RAM controller. We found that Roulette provides a powerful interface for highly expressive probabilistic programs to be generated. In collaboration with the NNSA Advanced Simulation and Computing program, which resulted in development of a tool called Circulette, we were able to model complex circuits expressed in Verilog using probabilistic programs with an expressivity not previously possible. Our research question that motivated the development of a Roulette standard library was to determine whether non-experts could use a PPL to model relevant problems regarding radiation effects on microelectronics. This standard library improved the expressivity of Roulette by implementing common probability density functions, mathematical operators on distributions, and support for empirical distributions. While Roulette is a powerful modeling language, the untyped, LOP approach makes error messages difficult to understand and requires expert aid. We recommend further research on Roulette, especially with its error messages, to enable improved usability. At the same time, this project demonstrated that for users familiar with Roulette and the LOP approach, Roulette provides powerful new capabilities that can be integrated with other Sandia modeling capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Assessment of wafer scale MoS 2 atomic layers grown by metal–organic chemical vapor deposition using organo-metal, organo-sulfide, and H 2 S precursors

Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit attractive electrical and optical properties which have generated significant interest for applications in microelectronics, optoelectronics, energy storage, and sensing. Considering the potential of these materials to impact such applications, it is crucial to develop a reliable and scalable synthesis process that is compatible with modern industrial manufacturing methods. Metal–organic chemical vapor deposition (MOCVD) offers an ideal solution to produce TMDs, due to its compatibility with large-scale production, precise layer control, and high material purity. Optimization of MOCVD protocols is necessary for effective TMD synthesis and integration into mainstream technologies. Additionally, improvements in metrology are necessary to measure the quality of the fabricated samples more accurately. In this work, we study MOCVD of wafer-scale molybdenum disulfide (MoS 2 ) utilizing two common chalcogen precursors, H 2 S and DTBS. We then develop a metrology platform for wafer scale samples quality assessment. For this, the coalesced films were characterized using Raman spectroscopy, atomic force microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Kelvin probe force microscopy. We then correlate the structural analysis of these grown films with electrical performance by using aerosol jet printing to fabricate van der Pauw test structures and assess sheet resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Final Technical Report on Investigation of Short-range Ordering in Transition Metal Compounds by Diffuse Scattering

Future energy needs and sustainability require new materials with novel properties for such applications as energy production, storage and transport and microelectronics. Quantum materials with several competing interactions at the electronic level offer tremendous opportunity to discover, design and tune properties for such applications. Although it has been recognized that small deviations in atomic positions, driven by the competing electronic interactions, in crystalline materials can have significant impact on properties, it remains a challenge to accurately characterize such deviations (short-range order) due to the lack of advanced instruments and analysis tools to characterize them. This project used the powerful neutron and x-ray scattering instruments recently developed at the DOE user facilities to address this challenge. New methods and efficient analysis tools were employed to uncover the hidden ordering that is behind the unique properties of transition metal compounds. One example of hidden order revealed by this project comes from vanadium (IV) oxide (VO 2 ) and related compounds. The project found that the chemical bonds in VO 2 compete against each other, unlike most crystalline compounds where the chemical bonds cooperate to yield the ordered structure. This helps explain why different measurements yielded different, competing pictures about the nature of VO 2 , which has led to disagreement about where its physical properties come from. Another example from this project of hidden ordering comes from a class of compounds known as condensed Chevrel phases, which are superconducting compounds that are generally believed to be non-magnetic. The neutron scattering methods used in this project revealed evidence of magnetism, which usually does not coexist with superconductivity. In this case, magnetism is believed to be one part of a special type of electronic behavior that can occur in compounds that have one-dimensional bonding character.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing the Full Potential of Glycolated Mixed Ionic-Electronic Semiconductors – Symmetric Monomer Polymerization to Boost Electrochemical Transistor Performance

Organic electrochemical transistors (OECTs) enable the transduction of ionic signals into electronic outputs, positioning them as ideal candidates for next-generation sensing and (bio)signal processing applications. Recent years have witnessed the development of various OECT channel materials, affording insights into structural fine-tuning to achieve optimal performance and/or stability. However, homocouplings, commonly present in alternating conjugated polymers, have largely been overlooked. This study investigates the effect of homocoupling on OECT materials by employing two synthesis methods – standard Stille polymerization and an alternative symmetric approach – to create the p-type enhancement-mode benchmark polymer pgBTTT. The impact of homocoupling, and its absence, is studied by comparing the bulk properties of the two polymers and evaluating their respective OECT metrics. The new, homocoupling-free polymer exhibits a notably improved OECT performance ( μC *), mainly due to an average 3-fold increase in electronic mobility (μ).

defects↗
DOE OSTI2021

The Creation of True Two-Dimensional Silicon Carbide

This paper reports the successful synthesis of true two-dimensional silicon carbide using a top-down synthesis approach. Theoretical studies have predicted that 2D SiC has a stable planar structure and is a direct band gap semiconducting material. Experimentally, however, the growth of 2D SiC has challenged scientists for decades because bulk silicon carbide is not a van der Waals layered material. Adjacent atoms of SiC bond together via covalent sp3 hybridization, which is much stronger than van der Waals bonding in layered materials. Additionally, bulk SiC exists in more than 250 polytypes, further complicating the synthesis process, and making the selection of the SiC precursor polytype extremely important. This work demonstrates, for the first time, the successful isolation of 2D SiC from hexagonal SiC via a wet exfoliation method. Unlike many other 2D materials such as silicene that suffer from environmental instability, the created 2D SiC nanosheets are environmentally stable, and show no sign of degradation. 2D SiC also shows interesting Raman behavior, different from that of the bulk SiC. Our results suggest a strong correlation between the thickness of the nanosheets and the intensity of the longitudinal optical (LO) Raman mode. Furthermore, the created 2D SiC shows visible-light emission, indicating its potential applications for light-emitting devices and integrated microelectronics circuits. We anticipate that this work will cause disruptive impact across various technological fields, ranging from optoelectronics and spintronics to electronics and energy applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Structural Damage and Recrystallization Response of Garnet Crystals to Intense Electronic Excitation

Here, the susceptibility to irradiation-induced damage, the fundamental mechanism of the relaxation kinetics, and the corresponding recrystallization effect related to the cation radius ratio are comprehensively investigated for Y 3 Al 5 O 12 and Gd 3 Ga 5 O 12 garnet crystals under 645 MeV Xe 35+ irradiation with different fluences of 5 × 10 11 –3 × 10 12 ions cm –2 . Regarding different lattice distortion and swelling levels, the observed microstructure transformations to disordered and amorphous phases, and corresponding hillock dimensions, consistently confirm that Gd 3 Ga 5 O 12 has a higher susceptibility to radiation damage than Y 3 Al 5 O 12 . Combined with iTS model calculations, although Y 3 Al 5 O 12 has higher atomic temperature and energy deposition than Gd 3 Ga 5 O 12 under the same ion velocity and electronic energy loss, the relatively high thermal conductivity and specific heat coefficient of Y 3 Al 5 O 12 crystals enhance the conduction and dissipation of deposition energy, and Gd 3 Ga 5 O 12 , with a higher cation-radius-ratio (r A /r B ), is more easily damaged to amorphous phase due to the less favorable kinetics of ordering and recovery of a melted track region to the crystalline phase. Additionally, the significant bandgap modification in spectral ranges of 5.88–6.75 eV for Y 3 Al 5 O 12 and 4.83–5.41 eV for Gd 3 Ga 5 O 12 , and the enhancement of defect-assisted-related luminescence are achieved, providing a basis to design novel optoelectronic devices in microelectronics fields.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stroboscopic x-ray diffraction microscopy of dynamic strain in diamond thin-film bulk acoustic resonators for quantum control of nitrogen-vacancy centers

Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (N-V) center defect in diamond. This mechanism has previously been harnessed for unconventional quantum spin control, spin decoherence protection, and quantum sensing. Bulk-mode acoustic wave devices are also important in the microelectronics industry as microwave filters. A key challenge in both applications is a lack of appropriate operando microscopy tools for quantifying and visualizing gigahertz-frequency dynamic strain. Here, in this work, we directly image acoustic strain within N-V center-coupled diamond thin-film bulk acoustic wave resonators using stroboscopic scanning hard x-ray diffraction microscopy at the Advanced Photon Source. The far-field scattering patterns of the nanofocused x-ray diffraction encode strain information entirely through the illuminated thickness of the resonator. These patterns have a real-space spatial variation that is consistent with the bulk strain’s expected modal distribution and a momentum-space angular variation from which the strain amplitude can be quantitatively deduced. We also perform optical measurements of strain-driven Rabi precession of of the N-V center spin ensemble, providing an additional quantitative measurement of the strain amplitude. As a result, we directly measure one of the six N-V spin-stress coupling parameters, 𝑏 =2.73⁢(2) MHz/GPa, by correlating these measurements at the same spatial position and applied microwave power. Our results demonstrate a unique technique for directly imaging ac lattice strain in micromechanical structures and provide a direct measurement of a fundamental constant for the N-V center defect spin Hamiltonian.

acoustic techniques↗
DOE OSTI2022

A wide-field micro-computed tomography detector: micron resolution at half-centimetre scale

Ideal three-dimensional imaging of complex samples made up of micron-scale structures extending over mm to cm, such as biological tissues, requires both wide field of view and high resolution. For existing optics and detectors used for micro-CT (computed tomography) imaging, sub-micron pixel resolution can only be achieved for fields of view of <2 mm. This article presents a unique detector system with a 6 mm field-of-view image circle and 0.5 µm pixel size that can be used in micro-CT units utilizing both synchrotron and commercial X-ray sources. A resolution-test pattern with linear microstructures and whole adult Daphnia magna were imaged at beamline 8.3.2 of the Berkeley Advanced Light Source. Volumes of 10000 × 10000 × 7096 isotropic 0.5 µm voxels were reconstructed over a 5.0 mm × 3.5 mm field of view. Measurements in the projection domain confirmed a 0.90 µm measured spatial resolution that is largely Nyquist-limited. This unprecedented combination of field of view and resolution dramatically reduces the need for sectional scans and computational stitching for large samples, ultimately offering the means to elucidate changes in tissue and cellular morphology in the context of larger, whole, intact model organisms and specimens. This system is also anticipated to benefit micro-CT imaging in materials science, microelectronics, agricultural science and biomedical engineering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Electric current paths in a Si:P delta-doped device imaged by nitrogen-vacancy diamond magnetic microscopy

The recently-developed ability to control phosphorous-doping of silicon at an atomic level using scanning tunneling microscopy, a technique known as atomic precision advanced manufacturing (APAM), has allowed us to tailor electronic devices with atomic precision, and thus has emerged as a way to explore new possibilities in Si electronics. In these applications, critical questions include where current flow is actually occurring in or near APAM structures as well as whether leakage currents are present. In general, detection and mapping of current flow in APAM structures are valuable diagnostic tools to obtain reliable devices in digital-enhanced applications. In this report, we used nitrogen-vacancy (NV) centers in diamond for wide-field magnetic imaging (with a few-mm field of view and micron-scale resolution) of magnetic fields from surface currents flowing in an APAM test device made of a P delta-doped layer on a Si substrate, a standard APAM witness material. We integrated a diamond having a surface NV ensemble with the device (patterned in two parallel mm-sized ribbons), then mapped the magnetic field from the DC current injected in the APAM device in a home-built NV wide-field microscope. The 2D magnetic field maps were used to reconstruct the surface current densities, allowing us to obtain information on current paths, device failures such as choke points where current flow is impeded, and current leakages outside the APAM-defined P-doped regions. Analysis on the current density reconstructed map showed a projected sensitivity of ~0.03 A m -1 , corresponding to a smallest-detectable current in the 200 μm wide APAM ribbon of ~6 μA. These results demonstrate the failure analysis capability of NV wide-field magnetometry for APAM materials, opening the possibility to investigate other cutting-edge microelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Order-to-disorder transition due to entropy in layered and 2D carbides

In compositionally complex materials, there is controversy on the effect of enthalpy versus entropy on the structure and short-range ordering in so-called high-entropy materials. Here, to help address this controversy, we synthesized and probed 40 M 4 AlC 3 layered carbide phases containing two to nine metals and found that short-range ordering from enthalpy was present until the entropy increased enough to achieve complete disordering of the transition metals in their atomic planes. We transformed all of these layered carbide phases into two-dimensional (2D) sheets and showed the effects of the order versus disorder on their surface properties and electronic behavior. This study suggests the key effect that the competition between enthalpy and entropy has on short-range order in multicompositional materials.

Wyatt, Brian C. [Purdue Univ., West Lafayette, IN ↗