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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stereogenic-at-silicon hybrid conjugated polymers

Stereoregularity in carbon-based polymers impacts critical physical properties such as crystallinity, but achieving comparable precision in polysilanes remains challenging. Herein, we report the synthesis of hybrid σ,π-conjugated polysilanes with defined stereoregularity, derived from cis- and trans-cyclosilane building blocks. Using Kumada polycondensation, we accessed a series of atactic, trans-enriched, and cis-enriched polysilanes, enabling a systematic investigation of how tacticity influences thermal and optical properties. Differential scanning calorimetry revealed distinct glass transition behaviors for stereoregular polymers compared to their atactic counterpart, and UV-vis spectroscopy demonstrated enhanced spectral resolution upon annealing of stereoregular films. A linear silane-based analog further underscored the structural impact of cyclic stereogenic units. These findings highlight how stereochemical precision in silicon-containing backbones can modulate macromolecular properties, opening avenues for the rational design of stereoregular polysilanes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Acceptor-Induced Bulk Dielectric Loss in Superconducting Circuits on Silicon

The performance of superconducting quantum circuits is primarily limited by dielectric loss due to interactions with two-level systems (TLSs). State-of-the-art circuits with engineered material interfaces are approaching a limit where dielectric loss from bulk substrates plays an important role. However, a microscopic understanding of dielectric loss in crystalline substrates is still lacking. In this work, we show that boron acceptors in silicon constitute a TLS bath that leads to an energy dissipation channel for superconducting circuits. We discuss how the electronic structure of boron acceptors leads to an effective TLS response in silicon. We sweep the boron concentration in silicon and demonstrate the bulk dielectric loss limit from boron acceptors. We show that boron-induced dielectric loss can be reduced in a magnetic field due to the spin-orbit structure of boron. This work provides the first detailed microscopic description of a TLS bath for superconducting circuits and demonstrates the need for ultrahigh-purity substrates for next-generation superconducting quantum processors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2008

Silicon germanium semiconductive alloy and method of fabricating same

A silicon germanium (SiGe) semiconductive alloy is grown on a substrate of single crystalline Al.sub.2O.sub.3. A {111} crystal plane of a cubic diamond structure SiGe is grown on the substrate's {0001} C-plane such that a <110> orientation of the cubic diamond structure SiGe is aligned with a <1,0,-1,0> orientation of the {0001} C-plane. A lattice match between the substrate and the SiGe is achieved by using a SiGe composition that is 0.7223 atomic percent silicon and 0.2777 atomic percent germanium.

Park, Yeonjoon↗
DOE OSTI2021

Luminescent and Magnetic Tb-MOF Flakes Deposited on Silicon

The synthesis of a terbium-based 2D metal–organic framework (MOF), of formula [Tb(MeCOO)(PhCOO) 2 ] (1), a crystalline material formed by neutral nanosheets held together by Van der Waals interactions, is presented. The material can be easily exfoliated by sonication and deposited onto different substrates. Uniform distributions of Tb-2D MOF flakes onto silicon were obtained by spin-coating. We report the luminescent and magnetic properties of the deposited flakes compared with those of the bulk. Complex 1 is luminescent in the visible and has a sizeable quantum yield of QY = 61% upon excitation at 280 nm. Photoluminescence measurements performed using a micro-Raman set up allowed us to characterize the luminescent spectra of individual flakes on silicon. Magnetization measurements of flakes-on-silicon with the applied magnetic field in-plane and out-of-plane display anisotropy. Ac susceptibility measurements show that 1 in bulk exhibits field-induced slow relaxation of the magnetization through two relaxation paths and the slowest one, with a relaxation time of τ lf ≈ 0.5 s, is assigned to a direct process mechanism. The reported exfoliation of lanthanide 2D-MOFs onto substrates is an attractive approach for the development of multifunctional materials and devices for different applications.

2D MOFs↗
NASA NTRS1995

The growth of cubic silicon carbide on a compliant substrate

Research has shown that silicon carbide grown on silicon and 6H silicon carbide has problems associated with these substrates. This is because silicon and silicon carbide has a 20% lattice mismatch and cubic silicon carbide has not been successfully achieved on 6H silicon carbide. We are investigating the growth of silicon carbide on a compliant substrate in order to grow defect free silicon carbide. This compliant substrate consists of silicon/silicon dioxide with 1200 A of single crystal silicon on the top layer. We are using this compliant substrate because there is a possibility that the silicon dioxide layer and the carbonized layer will allow the silicon lattice to shrink or expand to match the lattice of the silicon carbide. This would improve the electrical properties of the film for the use of device fabrication. When trying to grow silicon carbide, we observed amorphous film. To investigate, we examined the process step by step using RHEED. RHEED data showed that each step was amorphous. We found that just by heating the substrate in the presence of hydrogen it changed the crystal structure. When heated to 1000 C for 2 minutes, RHEED showed that there was an amorphous layer on the surface. We also heated the substrate to 900 C for 2 minutes and RHEED data showed that there was a deterioration of the single crystalline structure. We assumed that the presence of oxygen was coming from the sides of the silicon dioxide layer. Therefore, we evaporated 2500 A of silicon to all four edges of the wafer to try to enclose the oxygen. When heating the evaporated wafer to 900 C the RHEED data showed single crystalline structure however at 1000 C the RHEED data showed deterioration of the single crystalline structure. We conclude that the substrate itself is temperature dependent and that the oxygen was coming from the sides of the silicon dioxide layer. We propose to evaporate more silicon on the edges of the wafer to eliminate the escape of oxygen. this will allow us to grow single crystal cubic silicon carbide.

Mitchell, Sharanda↗
DOE OSTI2026

Elastic strain engineering of lattice thermal conductivity of silicon: An ab-initio study

Silicon (Si) is the most essential material in the semiconductor industry. It is important to manage the thermal properties of crystalline Si. Elastic strain engineering (ESE) has proven to be an effective tool in controlling the electrical conductivity of Si in strained-silicon technology; its effects on the thermal conductivity of silicon, therefore, warrants careful investigation. The ESE effect is much more pronounced for nanostructured materials due to the ultralarge elastic strains (on the order of 10%) achievable at the nanoscale. In this work, the lattice thermal conductivity (κ L ) of Si under hydrostatic, biaxial, and uniaxial strain states is studied with ab-initio simulations, and the values of strain-dependent κ L compare well with experimental results and existing molecular dynamics simulations. To understand the mechanisms of strain-modulated κ L , the phonon bands, scattering rate, and Grüneisen parameters of phonon modes are computed. It is shown that strain can significantly change the anharmonicity of the crystal system, thus changing phonon scattering rates and κ L . Our results demonstrate that ESE can reduce silicon κ L by up to approximately 90%. Furthermore, uniaxial and biaxial strains can induce highly anisotropic thermal conductivity in Si, with relative variations up to 58.5% and 14.5%, respectively.

Anisotropy in Thermal Conductivity↗
NASA NTRS1979

Development of Mullite Substrates and Containers

The mullite-molten silicon interaction was evaluated through fabrication of a series of bodies made with variations in density, alumina-silica ratio, and glass-crystalline ratio. The materials were tested in a sessile drop technique. None of the variations stood up to extended exposure to molten silicon sufficiently to be recommended as a container material. However, directional solidification experiments suggest that, under proper conditions, contamination of the silicon by mullite containers can be minimized. To improve an already good thermal expansion match between mullite and silicon, compositional variations were studied. Altering of the alumina-silica ratio was determined to give a continuously varying thermal expansion. A standard mullite composition was selected and substrates 40 x 4 x .040 inches were fabricated. Slotted substrates of various configurations and various compositions were also fabricated.

Sibold, J. D.↗
DOE OSTI2026

Heterogeneous Integration of Flipped Oxide Heterostructure Membranes for Nanoelectronics

Freestanding complex oxide membranes enable the release and transfer of epitaxial films, offering new design freedoms for next‐generation electronics. While the LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure exhibits remarkable tunable conductivity at its interface, the active interface remains buried beneath the substrate, limiting access to this functionality. Here, we demonstrate how the LAO/STO heterostructure, in membrane form, can be flipped and precisely positioned on silicon and other platforms using polymer‐free micromanipulation. The transferred membranes preserve atomically smooth surfaces, high crystallinity, and key electronic properties. Through the 44‐nm insulating STO layer, ultra‐low‐voltage electron‐beam lithography (ULV‐EBL) writes conductive nanostructures at the now‐accessible STO/LAO interface, offering the potential to function as programmable local gates that modulate charge carriers in the underlying silicon. The platform establishes a general strategy for integrating complex oxide heterostructures with semiconductors, quantum materials, and flexible substrates, enabling new architectures for reprogrammable nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal Atomic Layer Deposition of Gold: Mechanistic Insights, Nucleation, and Epitaxy

An in situ microbalance and infrared spectroscopic study of alternating exposures to Me2Au(S2CNEt2) and ozone illuminates the organometallic chemistry that allows for the thermal atomic layer deposition (ALD) of gold. In situ quartz crystal microbalance (QCM) studies resolve the nucleation delay and island growth of Au on a freshly prepared aluminum oxide surface with single cycle resolution, revealing inhibition for 40 cycles prior to slow nucleation and film coalescence that extends over 300 cycles. In situ infrared spectroscopy informed by first-principles computation provides insight into the surface chemistry of the self-limiting half-reactions, which are consistent with an oxidized Au surface mechanism. X-ray diffraction of ALD-grown gold on silicon, silica, sapphire, and mica reveals consistent out-of-plane oriented crystalline film growth as well as epitaxially directed in-plane orientation on closely lattice-matched mica at a relatively low growth temperature of 180 degrees C. A more complete understanding of ALD gold nucleation, surface chemistry, and epitaxy will inform the next generation of low-temperature, nanoscale, textured depositions that are applicable to high surface area supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Semiconductor processing

The primary thrust of the semiconductor processing is outlined. The purpose is to (1) advance the theoretical basis for bulk growth of elemental and compound semiconductors in single crystal form, and (2) to develop a new experimental approaches by which semiconductor matrices with significantly improved crystalline and chemical perfection can be obtained. The most advanced approaches to silicon crystal growth is studied. The projected research expansion, directed toward the capability of growth of 4 inch diameter silicon crystals was implemented. Both intra and interdepartmental programs are established in the areas of process metallurgy, heat transfer, mass transfer, and systems control. Solutal convection in melt growth systems is also studied.

Source record↗
NASA NTRS1984

Fluidized bed silicon deposition

The growth of silicon on seed particles from the pyrolysis of silane in a fluidized bed reactor (FBR) was studied. The grown particles were shown to be crystalline and to have a structure which has been interpreted to indicate growth by chemical vapor deposition as well as by the collection (scavenging) of silicon clusters on seed particle surfaces. Scanning electron microscopy was used to study the product morphology.

Hsu, G.↗
NASA NTRS2016

Fabricating with Crystalline Si to Improve Superconducting Detector Performance

We built and measured radio-frequency (RF) loss tangent, tan δ, evaluation structures using float-zone quality silicon-on-insulator (SOI) wafers with 5 μm thick device layers. Superconducting Nb components were fabricated on both sides of the SOI Si device layer. Our main goals were to develop a robust fabrication for using crystalline Si (c-Si) dielectric layers with superconducting Nb components in a wafer bonding process and to confirm that tan δ with c-Si dielectric layers was reduced at RF frequencies compared to devices fabricated with amorphous dielectrics, such as SiO2 and SixNy, where tan δ ~ 10(exp -3). Our primary test structure used a Nb coplanar waveguide (CPW) readout structure capacitively coupled to LC resonators, where the capacitors were defined as parallel-plate capacitors on both sides of a c-Si device layer using a wafer bonding process with benzocyclobutene (BCB) wafer bonding adhesive. Our control experiment, to determine the intrinsic tan δ in the SOI device layer without wafer bonding, also used Nb CPW readout coupled to LC resonators; however, the parallel-plate capacitors were fabricated on both sides of the Si device layer using a deep reactive ion etch (DRIE) to access the c-Si underside through the buried oxide and handle Si layers in the SOI wafers. We found that our wafer bonded devices demonstrated F· δ = (8 +/- 2) × 10(exp -5), where F is the filling fraction of two-level states (TLS). For the control experiment, F· δ = (2.0 +/- 0.6) × 10(exp -5), and we discuss what may be degrading the performance in the wafer bonded devices as compared to the control devices.

Beyer, A. D↗
NASA NTRS2016

Fabricating with Crystalline Si to Improve Superconducting Detector Performance

We built and measured radio-frequency (RF) loss tangent, tan d, evaluation structures using float-zone quality silicon-on-insulator (SOI) wafers with 5 µ m thick device layers. Superconducting Nb components were fabricated on both sides of the SOI Si device layer. Our main goals were to develop a robust fabrication for using crystalline Si (c-Si) dielectric layers with superconducting Nb components in a wafer bonding process and to confirm that tan d with c-Si dielectric layers was reduced at RF frequencies compared to devices fabricated with amorphous dielectrics, such as SiO2 and SixNy, where tan d ~ 10-3. Our primary test structure used a Nb coplanar waveguide (CPW) readout structure capacitively coupled to LC resonators, where the capacitors were defined as parallel-plate capacitors on both sides of a c-Si device layer using a wafer bonding process with benzocyclobutene (BCB) wafer bonding adhesive. Our control experiment, to determine the intrinsic tan d in the SOI device layer without wafer bonding, also used Nb CPW readout coupled to LC resonators; however, the parallel-plate capacitors were fabricated on both sides of the Si device layer using a deep reactive ion etch (DRIE) to access the c-Si underside through the buried oxide and handle Si layers in the SOI wafers. We found that our wafer bonded devices demonstrated F· d = (8 ± 2) × 10-5, where F is the filling fraction of two-level states (TLS). For the control experiment, F· d = (2.0 ± 0.6) × 10-5, and we discuss what may be degrading the performance in the wafer bonded devices as compared to the control devices.

Beyer, A D↗
DOE OSTI2023

Substantial lifetime enhancement for Si-based photoanodes enabled by amorphous TiO2 coating with improved stoichiometry

Abstract Amorphous titanium dioxide (TiO 2 ) film coating by atomic layer deposition (ALD) is a promising strategy to extend the photoelectrode lifetime to meet the industrial standard for solar fuel generation. To realize this promise, the essential structure-property relationship that dictates the protection lifetime needs to be uncovered. In this work, we reveal that in addition to the imbedded crystalline phase, the presence of residual chlorine (Cl) ligands is detrimental to the silicon (Si) photoanode lifetime. We further demonstrate that post-ALD in-situ water treatment can effectively decouple the ALD reaction completeness from crystallization. The as-processed TiO 2 film has a much lower residual Cl concentration and thus an improved film stoichiometry, while its uniform amorphous phase is well preserved. As a result, the protected Si photoanode exhibits a substantially improved lifetime to ~600 h at a photocurrent density of more than 30 mA/cm 2 . This study demonstrates a significant advancement toward sustainable hydrogen generation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Inactive Overhang in Silicon Anodes

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li + flux during cycling. Over time, the overhang and the anode portions directly opposite to the cathode can exchange Li + , driven by differences in local electrical potential across the electrode, which artificially inflates or decreases the measured cell capacity. Here, we show that lithiation of the overhang is less likely to happen in silicon anodes paired with layered oxide cathodes. The large voltage hysteresis of silicon creates a lower driving force for Li + exchange as lithium ions transit into the overhang, rendering this exchange highly inefficient. For crystalline Si particles, Li + storage at the overhang is prohibitive, because the low potential required for the initial lithiation can act as thermodynamic barrier for this exchange. We use micro-Raman spectroscopy to demonstrate that crystalline Si particles at the overhang are never lithiated even after cell storage at 45 °C for four months. Because the anode overhang can affect the forecasting of cell life, cells using silicon anodes may require different methodologies for life estimation compared to those used for traditional graphite-based Li-ion batteries.

25 ENERGY STORAGE↗
NASA NTRS2015

Silicon Whisker and Carbon Nanofiber Composite Anode

A carbon nanofiber can have a surface and include at least one crystalline whisker extending from the surface of the carbon nanofiber. A battery anode composition can be formed from a plurality of carbon nanofibers each including a plurality of crystalline whiskers.

Ma, Junqing↗
DOE OSTI2020

Devices and methods for electrochemical liquid phase epitaxy

Electrochemical liquid phase epitaxy (ec-LPE) processes and devices are provided that can form precipitated epitaxial crystalline films or layers on a substrate. The precipitated films may comprise a semiconductor, such as germanium, silicon, or carbon. Dissolution into, saturation within, and precipitation of the semiconductor from a liquid metal electrode (e.g., Hg pool) near an interface region with a substrate yields a polycrystalline semiconductor material deposited as an epitaxial film. Reactor cells for use in an electrochemical liquid phase epitaxy (ec-LPE) device are also provided that include porous membranes to facilitate formation of the precipitated epitaxial crystalline films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Characterization of Carrier Cooling Bottleneck in Silicon Nanoparticles by Extreme Ultraviolet (XUV) Transient Absorption Spectroscopy

Silicon nanoparticles have the promise to surpass the theoretical efficiency limit of single-junction silicon photovoltaics by the creation of a “phonon bottleneck,” a theorized slowing of the cooling rate of hot optical phonons that in turn reduces the cooling rate of hot carriers in the material. Verifying the presence of a phonon bottleneck in silicon nanoparticles requires simultaneous resolution of electronic and structural changes at short timescales. Here, extreme ultraviolet transient absorption spectroscopy is used to observe the excited-state electronic and lattice dynamics in polycrystalline silicon nanoparticles following 800 nm photoexcitation, which excites carriers with 0.35 ± 0.03 eV excess energy above the Δ 1 conduction band minimum. The nanoparticles have nominal 100 nm diameters with crystalline grain sizes of about ~16 nm. The extracted carrier–phonon and phonon–phonon relaxation times of the nanoparticles are compared to those for a silicon (100) single-crystal thin film at similar carrier densities (2 × 10 19 cm –3 for the nanoparticles and 6 × 10 19 cm –3 for the film). The measured carrier–phonon and phonon–phonon scattering lifetimes for the polycrystalline nanoparticles are 870 ± 40 fs and 17.5 ± 0.3 ps, respectively, versus 195 ± 20 fs and 8.1 ± 0.2 ps, respectively, for the silicon thin film. Furthermore, the reduced scattering rates observed in the nanoparticles are consistent with the phonon bottleneck hypothesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗