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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 OSTI2023

Modulation-doping a correlated electron insulator

Abstract Correlated electron materials (CEMs) host a rich variety of condensed matter phases. Vanadium dioxide (VO 2 ) is a prototypical CEM with a temperature-dependent metal-to-insulator (MIT) transition with a concomitant crystal symmetry change. External control of MIT in VO 2 —especially without inducing structural changes—has been a long-standing challenge. In this work, we design and synthesize modulation-doped VO 2 -based thin film heterostructures that closely emulate a textbook example of filling control in a correlated electron insulator. Using a combination of charge transport, hard X-ray photoelectron spectroscopy, and structural characterization, we show that the insulating state can be doped to achieve carrier densities greater than 5 × 10 21 cm −3 without inducing any measurable structural changes. We find that the MIT temperature (T MIT ) continuously decreases with increasing carrier concentration. Remarkably, the insulating state is robust even at doping concentrations as high as ~0.2 e − /vanadium. Finally, our work reveals modulation-doping as a viable method for electronic control of phase transitions in correlated electron oxides with the potential for use in future devices based on electric-field controlled phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point.[1] Among a number of candidate materials, AlxGa1-xN is the strongest, having bipolar dopability, thermal and chemical stability, an ultra-wide bandgap, and demonstrated experimental feasibility. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. [1] Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. [2,3,4] In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees Celsius. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
DOE OSTI2024

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point. AlxGa1-xN ranks high among candidate materials, having bipolar dopability, thermal and chemical stability and an ultra-wide bandgap. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees C. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers. (1) R. J. in a face-to-face configuration, as illustrated in the schematic at left. Kaplar et al 2017, ECS J. Solid State Sci. Technol. 6 Q3061; (2) D. M. Roberts et al 2022, https://arxiv.org/abs/2208.11769; (3) T. Aizawa et al 2008, J Crys Growth 310, 1 22; (4) R. Liu et al 2002, Appl. Phys. Lett. 81, 3182-3184.

ENGINEERING↗
DOE OSTI2021

Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals

Most electronic materials exhibit a single dominant charge carrier type, either holes or electrons, along all crystallographic directions. However, there are a small number of compounds, mostly metals, that exhibit simultaneous p-type and n-type conduction behavior along different crystallographic directions. We demonstrate that the experimental discovery of semiconductors with this axis-dependent conduction polarity can be facilitated by identifying a large anisotropy of either the electron or hole effective masses (m*) or both, providing the electron and hole masses dominate along different crystallographic directions. We calculated the layered semiconductor NaSnAs to have a lower electron m* in-plane than the cross-plane and a very large hole m* in-plane and small hole m* cross-plane. We established the growth of >3 mm-sized NaSnAs crystals via Sn flux and confirmed the band gap to be 0.65 eV, in agreement with theory. NaSnAs exhibits p-type thermopowers cross-plane and n-type thermopowers in-plane, confirming that the large anisotropy in the effective mass at the band edges is an excellent indicator for axis-dependent conduction polarity. Altogether, this work shows that the discovery of semiconductors with such a phenomenon can be accelerated by computationally evaluating the anisotropic curvatures of the band edges, paving the way for their future discovery and application.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Interwoven magnetic kagome metal overcomes geometric frustration

Magnetic kagome materials provide a platform for exploring magneto-transport phenomena, symmetry breaking and charge ordering driven by the intricate interplay among electronic structure, topology and magnetism. Yet geometric frustration in conventional kagome magnets limits their tunability. Here we propose a design strategy for interweaving quasi-one-dimensional magnetic Tb zigzag chains with non-magnetic Ti-based kagome bilayers in TbTi 3 Bi 4 . Comprehensive spectroscopic analyses reveal coexisting elliptical-spiral magnetic and spin-density-wave orders accompanied by a large ~90 meV band-folding gap. The combined magnetic and electronic state leads to a giant anomalous Hall conductivity of 10 5 Ω −1 cm −1 , which exceeds that observed in frustrated kagome analogues. These results establish TbTi 3 Bi 4 as a model system of magnetic kagome metals with strong electron–magnetism interactions and underscore the necessity of interweaving designed magnetic and charge layers separately to achieve tunable transport properties. This design strategy will enable the discovery of emergent quantum states and next-generation electronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Embedding Thiols into Choline Phosphate Polymer Zwitterions

Abstract The compositional scope of polymer zwitterions has grown significantly in recent years and now offers designer synthetic materials that are broadly applicable across numerous areas, including supracolloidal structures, electronic materials interfaces, and macromolecular therapeutics. Among recent developments in polymer zwitterion syntheses are those that allow insertion of reactive functionality directly into the zwitterionic moiety, yielding new monomer and polymer structures that hold potential for maximizing the impact of zwitterions on the macromolecular materials chemistry field. This manuscript describes the preparation of zwitterionic choline phosphate (CP) methacrylates containing either aromatic or aliphatic thiols embedded directly into the zwitterionic moiety. The polymerization of these functional CP methacrylates by reversible addition‐fragmentation chain‐transfer methodology yields polymeric zwitterionic thiols containing protected thiol functionality in the zwitterionic units. After polymerization, the protected thiols are liberated to yield thiol‐rich polymer zwitterions which serve as precursors to subsequent reactions that produce polymer networks as well as polymer‐protein bioconjugates.

Polymer Science↗
DOE OSTI2021

ESSENCE- A rapid, shear-enhanced, flow-through, capacitive electrochemical platform for rapid detection of biomolecules

The rapid, sensitive, and selective detection of target analytes using electrochemical sensors are challenging. ESSENCE, a new Electrochemical Sensor that uses a Shear-Enhanced, flowthrough Nanoporous Capacitive Electrode, overcomes current electrochemical sensors' response limitations, selectivity, and sensitivity limitations. ESSENCE is a microfluidic channel packed with transducer material sandwiched by a top and bottom microelectrode. The room-temperature instrument less integration process allows the switch of the transducer materials to make up the porous electrode without modifying the electrode architecture or device protocol. ESSENCE can be used to detect both biomolecules and small molecules by simply changing the packed transducer material. Electron microscopy results confirm the high porosity. In conjunction with the non-planar interdigitated electrode, the packed transducer material results in a flow-through porous electrode. Electron microscopy results confirm the high porosity. The enhanced shear forces and increased convective fluxes disrupt the electric double layer's (EDL) diffusive process in ESSENCE. This disruption migrates the EDL to high MHz frequency allowing the capture signal to be measured at around 100 kHz, significantly improving device timing (rapid detection) with a low signal-to-noise ratio. The device’s unique architecture allows us multiple configuration modes for measuring the impedance signal. This allows us to use highly conductive materials like carbon nanotubes. We show that by combining single-walled carbon nanotubes as transducer material with appropriate capture probes, NP-µIDE has high selectivity and sensitivity for DNA (fM sensitivity, selective against non-target DNA), breast cancer biomarker proteins (p53, pg/L sensitivity, selective against non-target HER2).

Cheng, Yu-Hsuan↗
DOE OSTI2021

Optimizing the self-assembly of conjugated polymers and small molecules through structurally programmed non-covalent control

Organic conjugated polymers and oligomers are key electronic materials for applications such as transistors, photovoltaics, and light emitting devices due to their potential for solution processability, mechanical flexibility, and precise structure-based tuning compared to inorganic materials. In dilute environments, the optoelectronic properties of conjugated polymers are largely governed by their constitutional structure and, to a lesser degree, their solution-state intramolecular configuration. In the solid state, intramolecular conformation and intermolecular electronic coupling impact these properties substantially, especially in relation to device performance. Therefore, an increasingly important area of research concerning conjugated materials is developing design strategies aimed at optimizing the solid-state packing for electronic applications. Programming solid-state packing arrangements through discrete non-covalent interactions is an emerging strategy within the context of conjugated polymers. This review focuses on the use of the two most prevalent discrete and directional interactions used to dictate the self-assembly of conjugated polymers and oligomers—hydrogen bonds and chalcogen bonds. Further, we also discuss how these design motifs can imbue conjugated materials with appealing physical properties while simultaneously retaining or improving electronic capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data-Driven Strategies for Accelerated Materials Design

The ongoing revolution of the natural sciences by the advent of machine learning and artificial intelligence sparked significant interest in the material science community in recent years. The intrinsically high dimensionality of the space of realizable materials makes traditional approaches ineffective for large-scale explorations. Modern data science and machine learning tools developed for increasingly complicated problems are an attractive alternative. An imminent climate catastrophe calls for a clean energy transformation by overhauling current technologies within only several years of possible action available. Tackling this crisis requires the development of new materials at an unprecedented pace and scale. For example, organic photovoltaics have the potential to replace existing silicon-based materials to a large extent and open up new fields of application. In recent years, organic light-emitting diodes have emerged as state-of-the-art technology for digital screens and portable devices and are enabling new applications with flexible displays. Reticular frameworks allow the atom-precise synthesis of nanomaterials and promise to revolutionize the field by the potential to realize multifunctional nanoparticles with applications from gas storage, gas separation, and electrochemical energy storage to nanomedicine. In the recent decade, significant advances in all these fields have been facilitated by the comprehensive application of simulation and machine learning for property prediction, property optimization, and chemical space exploration enabled by considerable advances in computing power and algorithmic efficiency. In this Account, we review the most recent contributions of our group in this thriving field of machine learning for material science. We start with a summary of the most important material classes our group has been involved in, focusing on small molecules as organic electronic materials and crystalline materials. Specifically, we highlight the data-driven approaches we employed to speed up discovery and derive material design strategies. Subsequently, our focus lies on the data-driven methodologies our group has developed and employed, elaborating on high-throughput virtual screening, inverse molecular design, Bayesian optimization, and supervised learning. We discuss the general ideas, their working principles, and their use cases with examples of successful implementations in data-driven material discovery and design efforts. Furthermore, we elaborate on potential pitfalls and remaining challenges of these methods. Finally, we provide a brief outlook for the field as we foresee increasing adaptation and implementation of large scale data-driven approaches in material discovery and design campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optical Memory, Switching, and Neuromorphic Functionality in Metal Halide Perovskite Materials and Devices

Metal halide perovskite-based materials have emerged over the past few decades as remarkable solution-processable opto-electronic materials with many intriguing properties and potential applications. Notably, these emerging materials have recently been considered for their promise in low-energy memory and information processing applications. In particular, their large optical cross-sections, high photoconductance contrast, large carrier diffusion lengths, and mixed electronic/ionic transport mechanisms are attractive for enabling memory elements and neuromorphic devices that are written and/or read in the optical domain. Here, we review recent progress towards memory and neuromorphic functionality in metal halide perovskite materials and devices where photons are used as a critical degree of freedom for switching, memory, and neuromorphic functionality.

14 SOLAR ENERGY↗
DOE OSTI2021

Mechanical and Thermophysical Properties of 3D-Printed SiC before and after Neutron Irradiation – FY21

This report presents the mechanical and thermophysical properties of 3D-printed SiC before and after neutron irradiation that have been evaluated to assess the fuel matrix material for the Transformational Challenge Reactor (TCR). The TCR fuel form consists of an additively-manufactured silicon carbide (SiC) matrix and uranium nitride tristructural isotropic (UN TRISO) fuel particles, which is manufactured through a newly developed processing route combining binderjet 3D printing, TRISO fuel particle loading, and chemical vapor infiltration (CVI). Because the fuel matrix is a primary component of the TCR core and its response to mechanical and thermal loads during operation is one of the most influential factors on the integrity of TCR core, testing and evaluation have focused on producing mechanical and thermophysical properties data for the binderjet/CVI SiC. Baseline mechanical and thermophysical properties were measured from the disk specimens printed for different and sizes orientations, which included equibiaxial flexural failure strength, elastic constants, thermal diffusivity and conductivity, density, and the coefficient of thermal expansion. Flexural failure strength datasets showed similar Weibull distributions regardless of sample variants including different orientations. The mean failure strengths of the 3D-printed SiC variants were in the range of 280–310 MPa, which are slightly lower than that of the chemical vapor deposition (CVD) SiC. Thermophysical test results showed that specific heat and thermal expansion are not sensitive to the build direction of SiC samples, while thermal conductivity is highly dependent on the build direction and can be correlated to the anisotropic character of the 3D-printed SiC. Neutron irradiation tests were carried out on the 3D-printed 6-mm diameter SiC disk specimens. Irradiation was carried to 2.3 dpa over a temperature range of 360–880°C. No significant degradation in strength was observed in SiC after irradiations in various conditions and with different orientations. Anisotropy that had been observed in the thermal conductivity of 3D-printed SiC prior to irradiation vanished after irradiation as the irradiation defect thermal resistivity accumulated in the material. Electron microscopy of the microstructure after neutron irradiation showed distinct defect morphologies in the heterogenous material, but no evidence for irradiation-induced cracking or degradation in the microstructure was observed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Electronic Band Structure of a Superconducting Nickelate Probed by the Seebeck Coefficient in the Disordered Limit

Superconducting nickelates are a new family of strongly correlated electron materials with a phase diagram closely resembling that of superconducting cuprates. While analogy with the cuprates is natural, very little is known about the metallic state of the nickelates, making these comparisons difficult. We probe the electronic dispersion of thin-film superconducting five-layer ( n = 5 ) and metallic three-layer ( n = 3 ) nickelates by measuring the Seebeck coefficient S . We find a temperature-independent and negative S / T for both n = 5 and n = 3 nickelates. These results are in stark contrast to the strongly temperature-dependent S / T measured at similar electron filling in the cuprate La 1.36 Nd 0.4 Sr 0.24 CuO 4 . The electronic structure calculated from density-functional theory can reproduce the temperature dependence, sign, and amplitude of S / T in the nickelates using Boltzmann transport theory. This demonstrates that the electronic structure obtained from first-principles calculations provides a reliable description of the fermiology of superconducting nickelates and suggests that, despite indications of strong electronic correlations, there are well-defined quasiparticles in the metallic state. Finally, we explain the differences in the Seebeck coefficient between nickelates and cuprates as originating in strong dissimilarities in impurity concentrations. Our study demonstrates that the high elastic scattering limit of the Seebeck coefficient reflects only the underlying band structure of a metal, analogous to the high magnetic field limit of the Hall coefficient. This opens a new avenue for Seebeck measurements to probe the electronic band structures of relatively disordered quantum materials. Published by the American Physical Society 2024

Grissonnanche, G. (ORCID:0000000251153125)↗
DOE OSTI2024

Direct evidence from high-field magnetotransport for a dramatic change of quasiparticle character in van der Waals ferromagnet Fe 3−𝑥 ⁢GeTe 2

Magnetometry and magnetoresistance (MR) data taken on the van der Waals ferromagnet Fe 3−𝑥 ⁢GeTe 2 (FGT) reveal three distinct contributions to the MR: a linear negative component, a contribution from closed Fermi-surface orbits, and an enhancement proportional to the square of the applied magnetic field which is linked to a noncoplanar spin arrangement. Contrary to earlier studies on FGT, by accounting for the field dependence of the anomalous Hall effect, we find that the ordinary Hall coefficient decreases markedly below 80 K, indicating a significant change in character of the electrons and holes on the Fermi-surface at this temperature. The resulting altered ground state eventually causes the Hall coefficient to reverse sign at 35 K. Our Hall data support the proposal that Kondo-lattice behavior develops in this 𝑑-electron material below 80 K. Additional evidence comes from the negative linear component of the MR, which arises from electron-magnon scattering with an atypical temperature dependence attributable to the onset of Kondo screening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Crystal engineering of heterocyclic arylene(ethynylene) oligomers through programmed aromatic stacking

Conjugated oligomers and polymers consisting of aromatic heterocycles are examples of next-generation organic electronic materials. However, control and optimization of the self-assembly of these materials in the solid-state, which is a crucial parameter for high efficiency performance, remains an unsolved challenge in materials development. In this work, we provide valuable insight into aromatic stacking interactions between fluorinated arene rings (ArF) and heterocycles with different electronic character (Het), and elaborate on the prospect of using these interactions to control the solid-state configurations of three-ring phenyleneethynylene oligomers (PEs). Oligomers possessing heterocycles typically thought of as electron-rich (ER) show blue-shifted optical spectra in the solid-state, while those incorporating heterocycles typically thought of us electron deficient (ED) show red-shifted solid-state optical spectra. Crystal structures show ArF-Het stacking interactions between the fluorinated side-chains and ER units, which twist the backbone out of planarity and prevent chromophore aggregation. Further, the interactions are absent in ED oligomers, highlighting cofacial incompatibility between ArF rings and ED units. A combination of TD-DFT computations and novel heterocycle descriptors reinforce our assignment of the oligomers as ED or ER, while exhaustive conformer analysis shows ArF-Het stacking interactions are a significant contributor to compound stability. Overall, this work describes the importance of heterocycle electronics in conformational control in the solid state, understanding of which can be a valuable asset in the development of novel optoelectronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantitative Scanning Transmission Electron Microscopy for Materials Science: Imaging, Diffraction, Spectroscopy, and Tomography

Scanning transmission electron microscopy (STEM) is one of the most powerful characterization tools in materials science research. Due to instrumentation developments such as highly coherent electron sources, aberration correctors, and direct electron detectors, STEM experiments can examine the structure and properties of materials at length scales of functional devices and materials down to single atoms. STEM encompasses a wide array of flexible operating modes, including imaging, diffraction, spectroscopy, and 3D tomography experiments. This review outlines many common STEM experimental methods with a focus on quantitative data analysis and simulation methods, especially those enabled by open source software. The hope is to introduce both classic and new experimental methods to materials scientists and summarize recent progress in STEM characterization. The review also discusses the strengths and weaknesses of the various STEM methodologies and briefly considers promising future directions for quantitative STEM research.

36 MATERIALS SCIENCE↗
DOE OSTI2021

GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems

Coupled-cluster Green’s function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. However, GFCC calculations on scientific computing clusters usually suffer from expensive higher di- mensional tensor contractions in the complex space, expensive inter-process communi- cation, and severe load imbalance, which limits it’s routine use for tackling electronic structure problems. Here we present a numerical library prototype that is specifically designed for large-scale GFCC calculations. The design of the library is focused on a systematically optimal computing strategy to improve its scalability and efficiency. The performance of the library is demonstrated by the relevant profiling analysis of running GFCC calculations on remote giant computing clusters. The capability of the library is highlighted by computing a wide near valence band of a fullerene C60 molecule for the first time at the GFCCSD level that shows excellent agreement with the experimental spectrum.

Peng, Bo↗