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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study

To improve the performance of electrochemical devices, it is essential to understand the effects of nonequilibrium motifs in solids, such as grain boundaries, amorphous phases, and highly strained regions, on atomic-scale transport and stability. Molecular dynamics simulations are used to explore the combined effect of far-from-equilibrium atomic structures and the choice of interatomic potential on ionic diffusivity predictions for Li 7 La 3 Zr 2 O 12 (LLZO), a promising solid electrolyte for all-solid-state batteries. Amorphization and high strain are considered using both classical Buckingham interatomic potentials and machine learning force fields. Here we find that both crystalline expansion and amorphization tend to slow diffusion, although the different physical encodings in the two potentials impact the properties in different ways. We trace these variations to a combination of structural and transport factors, the contributions of which are deconvoluted computationally. Graph-based analysis reveals that the variations for amorphous LLZO arise from the connectivity of diffusion pathways within the predicted structures, which generally correlates with diffusivity and is notably higher for structures generated by the machine learning force fields. Our study provides additional insight into the relationship between atomic structure and diffusivity in LLZO, while also highlighting the need for care in choosing and validating potentials to simulate far from equilibrium structures.

25 ENERGY STORAGE↗
DOE OSTI2020

Discrete Open-Shell Tris(bipyridinium radical cationic) Inclusion Complexes in the Solid State

In the solid state the properties of organic radicals depend heavily on radical-radical interactions that are influenced by the superstructure of the crystalline phase. Here, we report the synthesis and characterization of a substituted tetracationic cyclophane, cyclobis(paraquat-p-1,4- dimethoxyphenylene), and outline how its bisradical dicationic redox state associates with the methyl viologen radical cation (MV •+ ) to give a trisradical tricationic inclusion complex. The (super)structures of the reduced cyclophane and this 1:1 complex in the solid-state deviate from the analogous (super)structures observed for the reduced state of cyclobis(paraquat-p-phenylene) and that of its trisradical tricationic complex. Titration experiments with a range of guests reveal that the methoxy substituents on the para-xylenyl do not influence significantly of the binding affinity of the cyclophane for small neutral guests, whereas the affinity decreases by an order of magnitude for larger radical cationic guests such as MV •+ . X-Ray diffraction reveals that the solid- state structures of the tricationic trisradical complexes to be a discrete entity with weak intermolecular orbital overlap between the neighboring complexes. Transient nutation EPR experiment and DFT calculations confirm that the complex has a doublet spin configuration in the ground state as a result of the strong orbital overlap within the complex, while the quartet-state spin configuration is higher in energy and so is inaccessible at ambient temperature. The superconducting quantum interference device (SQUID) measurement reveals that trisradical tricationic complexes interact antiferromagnetically (J/k = - 2.33 K) and form a 1D Heisenberg antiferromagnetic chain along the a-axis in the crystal. Furthermore, these results offer new insights into the design and synthesis of organic magnetic materials based on host-guest inclusion complexes.

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

Decision-tree structures utilizing a phase-transition material

The rich internal physics due to competing electronic phases present in phase-transition materials such as VO2 offer the potential for compact building block design for emerging non-von Neumann computing technologies. Here, based on the relaxation dynamics of an insulator-metal phase transition, we demonstrate experimentally a decision-tree classifier embedded within a single volatile resistive switching device. The tree is constructed by the combination of the voltage pulse and relaxation time and can adapt to different tasks. We use machine learning to analyze the relaxation process, enabling a predictive voltage-relaxation time phase diagram for the electrical resistance state. Classification of the etiology of the chronic cough is presented as a proof-of-principle use case. Further, our approach can be generalized to broader classes of solid-state and solid-liquid interfacial systems that demonstrate a variety of phase relaxations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High-Field Magnetoresistance of Organic Semiconductors

The magnetoelectronic field effects in organic semiconductors at high magnetic fields are described by field-dependent mixing between singlet and triplet states of weakly bound charge-carrier pairs due to small differences in their Landé g factors that arise from the weak spin-orbit coupling in the material. In this work, we corroborate theoretical models for the high-field magnetoresistance of organic semiconductors, in particular of diodes made of the conducting polymer poly(3,4-ethylenedioxythiophene):poly(styrene-sulfonate) (PEDOT:PSS) at low temperatures, by conducting magnetoresistance measurements along with multifrequency continuous-wave electrically detected magnetic-resonance experiments. The measurements are performed on identical devices under similar conditions in order to independently assess the magnetic-field-dependent spin-mixing mechanism, the so-called Δg mechanism. Finally, an understanding of the microscopic origin of magnetoresistance in organic semiconductors is crucial for developing reliable magnetometer devices capable of operating over a broad range of magnetic fields of order 10 -7 - 10 T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗
DOE OSTI2018

Droop-Free Colloidal Quantum Dot Light-Emitting Diodes

Colloidal semiconductor quantum dots (QDs) are a highly promising materials platform for implementing solution-processable light-emitting diodes (LEDs). They combine high photostability of traditional inorganic semiconductors with chemical flexibility of molecular systems, which makes them well-suited for large-area applications such as television screens, solid-state lighting, and outdoor signage. Additional beneficial features include size-controlled emission wavelengths, narrow bandwidths, and nearly perfect emission efficiencies. State-of-the-art QD-LEDs exhibit high internal quantum efficiencies approaching unity. However, these peak values are observed only at low current densities (J) and correspondingly low brightnesses, whereas at higher J, the efficiency usually exhibits a quick roll-off. This efficiency droop limits achievable brightness levels and decreases device longevity due to excessive heat generation. We demonstrate QD-LEDs operating with high internal efficiencies (up to 70%) virtually droop-free up to unprecedented brightness of >100,000 cd m –2 (at ~500 mA cm –2 ). This exceptional performance is derived from specially engineered QDs that feature a compositionally graded interlayer and a final barrier layer. This QD design allows for improved balance between electron and hole injections combined with considerably suppressed Auger recombination, which helps mitigate efficiency losses due to charge imbalance at high currents. Finally, these results indicate a significant potential of newly developed QDs as enablers of future ultrabright, highly efficient devices for both indoor and outdoor applications.

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

Prediction of giant and ideal Rashba-type splitting in ordered alloy monolayers grown on a polar surface

Abstract A large and ideal Rashba-type spin-orbit splitting is desired for the applications of materials in spintronic devices and the detection of Majorana fermions in solids. Here, we propose an approach to achieve giant and ideal spin-orbit splittings through a combination of ordered surface alloying and interface engineering, that is, growing alloy monolayers on an insulating polar surface. We illustrate this unique strategy by means of first-principle calculations of buckled hexagonal monolayers of SbBi and PbBi supported on Al2O3(0001). Both systems display ideal Rashba-type states with giant spin-orbit splittings, characterized with energy offsets over 600 meV and momentum offsets over 0.3 Å−1, respectively. Our study thus points to an effective way of tuning spin-orbit splitting in low-dimensional materials to draw immediate experimental interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The INFN R&D: New pixel detector for the High Luminosity upgrade of the LHC

The High Luminosity upgrade of the CERN-LHC (HL-LHC) demands for a new high-radiation tolerant solid-state pixel sensor capable of surviving fluencies up to a few 10 16 particles/cm 2 at ~3 cm from the interaction point. To this extent the INFN ATLAS-CMS joint research activity, in collaboration with Fondazione Bruno Kessler-FBK, is aiming at the development of thin n-in-p type pixel sensors for the HL-LHC. The R&D covers both planar and single-sided 3D columnar pixel devices made with the Si-Si Direct Wafer Bonding technique, which allows for the production of sensors with 100 μm and 130 μm active thickness for planar sensors, and 130 μm for 3D sensors, the thinnest ones ever produced so far. The first prototypes of hybrid modules bump-bonded to the present CMS and ATLAS readout chips have been tested in beam tests. Furthermore, the preliminary results on their performance before and after irradiation are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Solvent-Engineering Method to Deposit Compact Bismuth-Based Thin Films: Mechanism and Application to Photovoltaics

Bismuth-based materials have been studied as alternatives to lead-based perovskite materials for photovoltaic applications. However, poor film quality has limited device performance. Here, we developed a solvent-engineering method and show that it is applicable to several bismuth-based compounds. Through this method, we obtained compact films of methylammonium bismuth iodide (MBI), cesium bismuth iodide (CBI), and formamidinium bismuth iodide (FBI). On the basis of film growth theory and experimental analyses, we propose a possible mechanism of film formation. Additionally, we demonstrate that the resultant compact MBI film is more suitable to fabricate efficient and stable photovoltaic devices compared to baseline MBI films with pinholes. We further employed a new hole-transporting material to reduce the valence-band offset with the MBI. The best-performing photovoltaic device exhibits an open-circuit voltage of 0.85 V, fill factor of 73%, and a power conversion efficiency of 0.71%, the highest reported values for MBI-based photovoltaic devices.

14 SOLAR ENERGY↗
DOE OSTI2013

Evolution of sputtered tungsten coatings at high temperature

Sputtered tungsten (W) coatings were investigated as potential high temperature nanophotonic material to replace bulk refractory metal substrates. Of particular interest are materials and coatings for thermophotovoltaic high-temperature energy conversion applications. For such applications, high reflectance of the substrate in the infrared wavelength range is critical in order to reduce losses due to waste heat. Therefore, the reflectance of the sputtered W coatings was characterized and compared at different temperatures. In addition, the microstructural evolution of sputtered W coatings (1 and 5 μm thick) was investigated as a function of anneal temperature from room temperature to 1000 °C. Using in situ x-ray diffraction analysis, the microstrain in the two samples was quantified, ranging from 0.33% to 0.18% for the 1 μm sample and 0.26% to 0.20% for the 5 μm sample, decreasing as the temperature increased. The grain growth could not be as clearly quantified due to the dominating presence of microstrain in both samples but was in the order of 20 to 80 nm for the 1 μm sample and 50 to 100 nm for the 5 μm sample, as deposited. Finally, the 5 μm thick layer was found to be rougher than the 1 μm thick layer, with a lower reflectance at all wavelengths. However, after annealing the 5 μm sample at 900 °C for 1 h, its reflectance exceeded that of the 1 μm sample and approached that of bulk W found in literature. Overall, the results of this study suggest that thick coatings are a promising alternative to bulk substrates as a low cost, easily integrated platform for nanostructured devices for high-temperature applications, if the problem of delamination at high temperature can be overcome.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Emission Control from Transition Metal Dichalcogenide Monolayers by Aggregation-Induced Molecular Rotors

Organic–inorganic (O–I) heterostructures, consisting of atomically thin inorganic semiconductors and organic molecules, present synergistic and enhanced optoelectronic properties with a high tunability. Here, we develop a class of air-stable vertical O–I heterostructures comprising a monolayer of transition-metal dichalcogenides (TMDs), including WS 2 , WSe 2 , and MoSe 2 , on top of tetraphenylethylene (TPE) core-based aggregation-induced emission (AIE) molecular rotors. The created O–I heterostructures yields a photoluminescence (PL) enhancement of up to ~950%, ~500%, and ~330% in the top monolayer WS 2 , MoSe 2 , and WSe 2 as compared to PL in their pristine monolayers, respectively. The strong PL enhancement is mainly attributed to the efficient photogenerated carrier process in the AIE luminogens (courtesy of their restricted intermolecular motions in the solid state) and the charge-transfer process in the created type I O–I heterostructures. Moreover, we observe an improvement in photovoltaic properties of the TMDs in the heterostructures including the quasi-Fermi level splitting, minority carrier lifetime, and light absorption. Overall, this work presents an inspiring example of combining stable, highly luminescent AIE-based molecules, with rich photochemistry and versatile applications, with atomically thin inorganic semiconductors for multifunctional and efficient optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2018

Electrically reversible cracks in an intermetallic film controlled by an electric field

Cracks in solid-state materials are typically irreversible. We report electrically reversible opening and closing of nanoscale cracks in an intermetallic thin film grown on a ferroelectric substrate driven by a small electric field (~0.83 kV/cm). Accordingly, a nonvolatile colossal electroresistance on-off ratio of more than 10 8 is measured across the cracks in the intermetallic film at room temperature. Cracks are easily formed with low-frequency voltage cycling and remain stable when the device is operated at high frequency, which offers intriguing potential for next-generation high-frequency memory applications. Moreover, endurance testing demonstrates that the opening and closing of such cracks can reach over 10 7 cycles under 10-μs pulses, without catastrophic failure of the film.

36 MATERIALS SCIENCE↗
DOE OSTI2019

R&D for new silicon pixel sensors for the High Luminosity phase of the CMS experiment at LHC

The High Luminosity upgrade of the CERN LHC collider (HL-LHC) demands a new high-radiation–tolerant solid-state pixel sensor capable of surviving fluencies up to a few 10$^{16} n_{eq}/\mathrm{cm}^2$ at ~ 3 cm from the interaction point. To this extent the INFN ATLAS-CMS joint research activity, in collaboration with Fondazione Bruno Kessler (FBK), is aiming at the development of thin n -in- p –type pixel sensors for the HL-LHC. The R&D covers both planar and single-sided 3D columnar pixel devices made with the Si-Si Direct Wafer Bonding technique, which allows for the production of sensors with 100 μm and 130 μm active thickness for planar sensors, and 130 μm for 3D sensors, the thinnest ones ever produced so far. The first prototypes of hybrid modules, bump-bonded to the present CMS readout chip, have been tested on beam. The first results on their performance before and after irradiation are presented

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Layered semiconductor neutron detectors

Room temperature operating solid state hand held neutron detectors integrate one or more relatively thin layers of a high neutron interaction cross-section element or materials with semiconductor detectors. The high neutron interaction cross-section element (e.g., Gd, B or Li) or materials comprising at least one high neutron interaction cross-section element can be in the form of unstructured layers or micro- or nano-structured arrays. Such architecture provides high efficiency neutron detector devices by capturing substantially more carriers produced from high energy .alpha.-particles or .gamma.-photons generated by neutron interaction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Structural and dielectric studies of Bi (Ni{sub 0.45}Ti{sub 0.45}Fe{sub 0.10}) O{sub 3} ceramics

In the present investigation, a solid solution of BiFeO{sub 3} and NiTiO{sub 3} i.e., Bi(Ni{sub 0.45}Ti{sub 0.45}Fe{sub 0.10})O{sub 3} (abbreviation is BNTF) have been synthesized using a solid-state reaction technique. Structural and dielectric properties of BNTF ceramics have been studied in details to understand their properties. Preliminary X-ray diffraction analysis confirm the formation of a new system, which is different from that of its parent compounds. Substitution of a small amount of NiTiO{sub 3} into BiFeO{sub 3} enhances dielectric and ferroelectric properties, and reduces electrical leakage current or tangent loss. It was shown by XRD that at room temperature structure of the compound is of single-phase with tetragonal symmetry. Some electrical characteristics (dielectric constant and loss) studied over a wide frequency (1 kHz–1 MHz) and temperature (25–400°C) ranges have provided many more interesting information useful for devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Graphene on nanoscale gratings for the generation of terahertz Smith-Purcell radiation

Generation of THz radiation based on the Smith-Purcell effect in graphene is investigated numerically. The specific device geometry considered involves an electrically biased single-layer sheet of graphene deposited on a periodic array of holes in a solid substrate. Rigorous electrodynamic simulations combined with a basic model of charge transport are presented, showing that technologically significant output power levels can be obtained at geometrically tunable THz frequencies. These results suggest that graphene is a uniquely suited materials platform for the demonstration of THz electron-beam radiation mechanisms in compact solid-state systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Development of Quantum Interconnects (QuICs) for Next-Generation Information Technologies

Just as “classical” information technology rests on a foundation built of interconnected information-processing systems, quantum information technology (QIT) must do the same. A critical component of such systems is the “interconnect,” a device or process that allows transfer of information between disparate physical media, for example, semiconductor electronics, individual atoms, light pulses in optical fiber, or microwave fields. While interconnects have been well engineered for decades in the realm of classical information technology, quantum interconnects (QuICs) present special challenges, as they must allow the transfer of fragile quantum states between different physical parts or degrees of freedom of the system. The diversity of QIT platforms (superconducting, atomic, solid-state color center, optical, etc.) that will form a “quantum internet” poses additional challenges. As quantum systems scale to larger size, the quantum interconnect bottleneck is imminent, and is emerging as a grand challenge for QIT. For these reasons, it is the position of the community represented by participants of the NSF workshop on “Quantum Interconnects” that accelerating QuIC research is crucial for sustained development of a national quantum science and technology program. Given the diversity of QIT platforms, materials used, applications, and infrastructure required, a convergent research program including partnership between academia, industry, and national laboratories is required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗