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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
NASA NTRS1985

Crystal Growth of Device Quality Gaas in Space

The GaAs research evolves about these key thrust areas. The overall program combines: (1) studies of crystal growth on novel approaches to engineering of semiconductor material (i.e., GaAs and related compounds); (2) investigation and correlation of materials properties and electronic characteristics on a macro- and microscale; and (3) investigation of electronic properties and phenomena controlling device applications and device performance. This effort is aimed at the essential ground-based program which would insure successful experimentation with and eventually processing of GaAs in near zero gravity environment. It is believed that this program addresses in a unique way materials engineering aspects which bear directly on the future exploitation of the potential of GaAs and related materials in device and systems applications.

Gatos, H. C.↗
DOE OSTI2026

Exploring Actinide Nanocrystal Growth towards Defining 5f Surface Chemistry (Final Technical Report)

When particles are very small, down to the nanometer length scale, they display unusual properties not typical of larger materials. Most of the atoms in these structures are at the surface of the particles, which give them different electronic properties. While these unusual properties have been studied in most of the periodic table, little is known about how the electronic properties of the actinides, such as neptunium and plutonium, behave when they become so small. This planned research will study growth pathways of actinide nanoscale particles. Interestingly, the shapes of the particles change depending on the specific actinide species, spanning from thorium through americium, despite having otherwise identical arrangements of atoms. This project will use differences in the shapes and growth pathways of different actinide particles to learn about trends in electronic properties at surfaces across the actinide row. Growth pathways will be determined using a combination of synthesis and the use of advanced X-ray characterization tools. These X-ray characterization tools can provide information about electronic properties and also local bonding characteristics. This project will also inform how to make unprecedented actinide oxide nanoparticles using very small quantities of material. This will enable safe working with radioactive materials and the study of materials that never before have been made into nanoparticles. Meanwhile, students will be trained in working with these exotic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Antiferromagnetic Ordering in A One‐Dimensional Organic Copper Chloride Hybrid Insulator

Abstract Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to date, while other properties, such as magnetic and electronic properties, remain significantly under‐explored. Here, we report for the first time the characterization of the magnetic and electronic properties of a 1D OMHH, organic‐copper (II) chloride hybrid (C 8 H 22 N 2 )Cu 2 Cl 6 . Owing to the antiferromagnetic coupling between Cu atoms through chloride bridges in 1D [Cu 2 Cl 6 2− ] ∞ chains, (C 8 H 22 N 2 )Cu 2 Cl 6 is found to exhibit antiferromagnetic ordering with a Néel temperature of 24 K. The two‐terminal (2T) electrical measurement on a (C 8 H 22 N 2 )Cu 2 Cl 6 single crystal reveals its insulating nature. This work shows the potential of LD OMHHs as a highly tunable quantum material platform for spintronics.

Islam, Md Sazedul↗
DOE OSTI2024

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Results of literature search on dielectric properties and electron interaction phenomena related to spacecraft charging

The objective of the literature search was to determine the required material properties and electron interaction parameters needed for modeling charge buildup and breakdown in insulators. A brief overview of the results of the literature search is given. A partial list of the references covered is included in a bibliography. Although inorganic insulators were also considered in the search, coverage is limited to the organics, primarily Kapton and Teflon.

Wall, J. A.↗
DOE OSTI2025

(NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a Vacancy-Ordered Three-Dimensional Tin(II) Perovskite-Derived Semiconductor

Ordering vacancies in hybrid Sn(II) halide semiconductors provides a strategy for preventing uncontrolled oxidation and formation of mobile holes. In this study, we report the structure and optical and electronic properties of (NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a vacancy-ordered perovskite derivative with three-dimensional inorganic connectivity. The crystal structure resembles that of a Dion–Jacobson layered perovskite derivative, but with [SnI 5 ] square pyramids bridging the layers. UV–vis diffuse reflectance spectroscopy reveals a sharp onset of light absorption at 1.86(1) eV with the photoluminescence emission maximum at 1.90(1) eV. However, the maximum excitation occurs from 3.42 to 3.81 eV (325 to 370 nm), revealing a significant Stokes shift of 1.3 eV. The electronic properties determined from dark and time-resolved microwave conductivity measurements reveal a minimum carrier mobility of 4.3 × 10 –2 cm 2 V –1 s –1 and a maximum carrier density of 5.96 × 10 16 cm –3 , a uniquely low value for a hybrid Sn(II) halide semiconductor. The transport behavior in combination with first-principles calculations of the electronic band structure and dielectric permittivity suggest polaron-mediated electronic transport, yet the photogenerated carriers have a fast and fluence-dependent nonradiative recombination rate, suggestive of localized “defect-like” states at the band edge. The observed photoluminescence is most consistent with single-ion-like behavior of an asymmetric Sn(II) environment. Together, these results suggest that defect ordering presents a strategy for the reduction of mobile charge carriers at equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Measurements of Electrical and Electron Emission Properties of Highly Insulating Materials

Highly insulating materials often acquire significant charges when subjected to fluxes of electrons, ions, or photons. This charge can significantly modify the materials properties of the materials and have profound effects on the functionality of the materials in a variety of applications. These include charging of spacecraft materials due to interactions with the severe space environment, enhanced contamination due to charging in Lunar of Martian environments, high power arching of cables and sources, modification of tethers and ion thrusters for propulsion, and scanning electron microscopy, to name but a few examples. This paper describes new techniques and measurements of the electron emission properties and resistivity of highly insulating materials. Electron yields are a measure of the number of electrons emitted from a material per incident particle (electron, ion or photon). Electron yields depend on incident species, energy and angle, and on the material. They determine the net charge acquired by a material subject to a give incident flu. New pulsed-beam techniques will be described that allow accurate measurement of the yields for uncharged insulators and measurements of how the yields are modified as charge builds up in the insulator. A key parameter in modeling charge dissipation is the resistivity of insulating materials. This determines how charge will accumulate and redistribute across an insulator, as well as the time scale for charge transport and dissipation. Comparison of new long term constant-voltage methods and charge storage methods for measuring resistivity of highly insulating materials will be compared to more commonly used, but less accurate methods.

Dennison, J. R.↗
DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Abstract Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water‐gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine‐learning interatomic potentials (MLIPs) integrated with an active‐learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high‐resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

Lee, Yonghyuk [Chemistry and Biochemistry Universi↗
DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water-gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine-learning interatomic potentials (MLIPs) integrated with an active-learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high-resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

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

Tuning Optical and Electrical Properties of Vanadium Oxide with Topochemical Reduction and Substitutional Tin

Vanadium oxides are widely tunable materials, with many thermodynamically stable phases suitable for applications spanning catalysis to neuromorphic computing. The stability of vanadium in a range of oxidation states enables mixed-valence polymorphs of kinetically accessible metastable materials. Low-temperature synthetic routes to, and the properties of, these metastable materials are poorly understood and may unlock new optoelectronic and magnetic functionalities for expanded applications. In this work, we demonstrate topochemical reduction of α-V 2 O 5 to produce metastable vanadium oxide phases with tunable oxygen vacancies (>6%) and simultaneous substitutional tin incorporation (>3.5%). The chemistry is carried out at low temperature (65 °C) with solution-phase SnCl 2 , where Sn 2+ is oxidized to Sn 4+ as V 5+ sites are reduced to V 4+ during oxygen vacancy formation. Despite high oxygen vacancy and tin concentrations, the transformations are topochemical in that the symmetry of the parent crystal remains intact, although the unit cell expands. Band structure calculations show that these vacancies contribute electrons to the lattice, whereas substitutional tin contributes holes, yielding a compensation doping effect and control over the electronic properties. The SnCl 2 redox chemistry is effective on both solution-processed V 2 O 5 nanoparticle inks and mesoporous films cast from untreated inks, enabling versatile routes toward functional films with tunable optical and electronic properties. The electrical conductance rises concomitantly with the SnCl 2 concentration and treatment time, indicating a net increase in density of free electrons in the host lattice. This work provides a valuable demonstration of kinetic tailoring of electronic properties of vanadium–oxygen systems through top-down chemical manipulation from known thermodynamic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

On the Prospect of Chemically Transferable Coarse-Grained Electronic Models for Soft Materials

Electronic coarse-graining (ECG) methods predict quantum-mechanical electronic properties directly from coarse-grained (CG) molecular configurations, enabling electronic predictions at mesoscale length scales. Here, we present a diagnostic assessment of the feasibility of chemically transferable ECG models across a broad polymer-relevant chemical space using all-atom, united-atom, and Martini-scale representations. While high-resolution ECG models achieve near-quantitative accuracy, we show that chemically transferable ECG at the Martini resolution fails because the CG force field does not sample the same configurational distribution of local molecular structure as that underlying the DFT-parameterized ECG model. We demonstrate that our proposed Element-Count-Label (ECL) representation, which augments Martini beads with explicit stoichiometric data, significantly improves chemical generalization across diverse polymer chemistries. However, we find that even with improved chemical resolution, the model cannot recover electronic property distributions that are absent from the configurational space sampled by the CG force field. These results demonstrate that chemically transferable ECG requires future Martini-like force fields to explicitly preserve quantum chemistry–compatible local molecular structure in addition to thermodynamic and structural fidelity.

Kidder, Katherine M [Department of Chemistry; Univ↗
NASA NTRS1975

Study on processing immiscible materials in zero gravity

An experimental investigation was conducted to evaluate mixing immiscible metal combinations under several process conditions. Under one-gravity, these included thermal processing, thermal plus electromagnetic mixing, and thermal plus acoustic mixing. The same process methods were applied during free fall on the MSFC drop tower facility. The design is included of drop tower apparatus to provide the electromagnetic and acoustic mixing equipment, and a thermal model was prepared to design the specimen and cooling procedure. Materials systems studied were Ca-La, Cd-Ga and Al-Bi; evaluation of the processed samples included the morphology and electronic property measurements. The morphology was developed using optical and scanning electron microscopy and microprobe analyses. Electronic property characterization of the superconducting transition temperatures were made using an impedance change-tuned coil method.

Reger, J. L.↗
DOE OSTI2024

Low-energy electronic structure in the unconventional charge-ordered state of ScV6Sn6

Abstract Kagome vanadates A V 3 Sb 5 display unusual low-temperature electronic properties including charge density waves (CDW), whose microscopic origin remains unsettled. Recently, CDW order has been discovered in a new material ScV 6 Sn 6 , providing an opportunity to explore whether the onset of CDW leads to unusual electronic properties. Here, we study this question using angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy (STM). The ARPES measurements show minimal changes to the electronic structure after the onset of CDW. However, STM quasiparticle interference (QPI) measurements show strong dispersing features related to the CDW ordering vectors. A plausible explanation is the presence of a strong momentum-dependent scattering potential peaked at the CDW wavevector, associated with the existence of competing CDW instabilities. Our STM results further indicate that the bands most affected by the CDW are near vHS, analogous to the case of A V 3 Sb 5 despite very different CDW wavevectors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Carbon Nanotube Based Nanotechnology for NASA Mission Needs and Societal Applications

Carbon nanotubes (CNT) exhibit extraordinary mechanical properties and unique electronic properties and therefore, have received much attention for more than a decade now for a variety of applications ranging from nanoelectronics, composites to meeting needs in energy, environmental and other sectors. In this talk, we focus on some near term potential of CNT applications for both NASA and other Agency/societal needs. The most promising and successful application to date is a nano chem sensor at TRL 6 that uses a 16-256 sensor array in the construction of an electronic nose. Pristine, doped, functionalized and metal-loaded SWCNTs are used as conducting materials to provide chemical variation across the individual elements of the sensor array. This miniaturized sensor has been incorporated in an iPhone for homeland security applications. Gases and vapors relevant to leak detection in crew vehicles, biomedical, mining, chemical threats, industrial spills and others have been demonstrated. SWCNTs also respond to radiation exposure via a change in conductivity and therefore, a similar strategy is being pursued to construct a radiation nose to identify radiation sources (gamma, protons, neutrons, X-ray, etc.) with their energy levels. Carbon nanofibers (CNFs) grown using plasma enhanced CVD typically are vertical, individual, freestanding structures and therefore, are ideal for construction of nanoelectrodes. A nanoelectrode array (NEA) can be the basis for an affinity-based biosensor to meet the needs in applications such as lab-on-a-chip, environmental monitoring, cancer diagnostics, biothreat monitoring, water and food safety and others. A couple of demonstrations including detection of e-coli and ricin will be discussed. The NEA is also useful for implantation in the brain for deep brain stimulation and neuroengineering applications. Miniaturization of payload such as science instrumentation and power sources is critical to reduce launch costs. High current density (greater than 100 mA/per square centimeters) field emission capabilities of CNTs can be exploited for construction of electron gun for electron microscopy and X-ray tubes for spectrometers and baggage screening. A CNT pillar array configuration has been demonstrated, not only meeting the high current density needs but more importantly providing long term emitter stability. Finally, supercapacitors hold the promise to combine the high energy density of a battery with the high power density of capacitors. Traditional graphite electrodes have not delivered this promise yet. A novel design and processing approach using MWCNTs has shown a record 550 F/g capacitance along with significant device endurance. This supercapacitor is suitable for railgun launch application for NASA, powering rovers and robots, consumer electronics and future hybrid vehicles.

Li, Jing↗
DOE OSTI2025

Three-dimensional lattice modulations in the charge density wave system Lu 2 Ir 3 Si 5

Using total and resonant x-ray scattering coupled to large-scale computer modeling, we study the lattice modulations in the complex charge density wave (CDW) material Lu 2 ⁢Ir 3 ⁢Si 5 . Here, we find that it is a unique quantum system where periodic lattice modulations related to emergent CDW order occur in three orthogonal atomic planes of the crystal lattice, leading to the emergence of an unusual three-dimensional (3D) pattern of short and long Ir-Ir and Lu-Lu bonds. The 3D character of observed lattice modulations explains the largely isotropic character of the changes in the electronic properties occurring when the CDW order sets in, demonstrating the strong electron-lattice coupling in Lu 2 ⁢Ir 3 ⁢Si 5 . The result is supported by DFT calculations based on the experimental structure data. Altogether, our work provides strong evidence for the presence of a relationship between the dimensionality of emergent lattice distortions and that of concurrent changes in the electronic properties of CDW materials. The relationship may need to be accounted for when these materials are explored for practical applications.

36 MATERIALS SCIENCE↗