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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Superconducting qubit devices based on metal silicides

A qubit device for use in a quantum computing environment includes a semiconductor substrate, an insulating layer disposed on at least a portion of an upper surface of the substrate, and a transition metal silicide (TMSi) heterojunction disposed on at least a portion of an upper surface of the insulating layer. The TMSi heterojunction includes a link layer and at least first and second TMSi regions coupled with the link layer. The link layer may include a normal conductor, thereby forming a superconductor-normal conductor-superconductor (SNS) junction, or a geometric constriction, thereby forming a superconductor-geometric constriction-superconductor (ScS) junction. The link layer may form at least a portion of a channel including intrinsic or doped silicon.

Black, Charles T.↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Young’s modulus of V 3 O 5 thin films

Vanadium oxide V 3 O 5 exhibits an insulator-to-metal transition (IMT) near 430 K, which is the highest value for all vanadium oxides exhibiting IMTs. This makes it interesting for advanced electronic applications. However, the properties of V 3 O 5 have been little studied, and, in particular, there are no reports of experimentally determined mechanical properties. In this work, Young’s modulus of sputter-deposited V 3 O 5 thin films has been determined by measuring the fundamental resonant frequency of V 3 O 5 -coated silicon microcantilevers using a laser beam deflection technique. After deposition, the films were characterized by x-ray diffraction, resistivity measurements, and atomic force microscopy. The value of Young’s modulus experimentally determined for V 3 O 5 was 198 ± 14 GPa, which is slightly lower than the computationally derived values for bulk crystal V 3 O 5 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

Here, we study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a one-dimensional bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the noninteracting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spinlike for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection, we find that these edge excitations are quasiparticlelike as long as they remain within the bulk gap. Above a critical interaction strength of U c ≈5t these quasiparticles on the boundary lose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the nontrivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Computationally guided experimental validation of divacancy defect formation in 4H-SiC

Recent research into solid-state qubits for quantum information science has focused on optically addressable spin defects such as the negatively charged nitrogen-vacancy center in diamond and the neutrally charged divacancy (VV) in 4H-SiC as scalable quantum sensors and networking qubits. Within this context, direct investigations of the structural origin and defect formation dynamics of a sub-set of the VV center in 4H-SiC remain lacking. Here, we take a systematic experimental approach guided by predictions from first-principles simulations to gain a thorough mechanistic understanding of the VV defect formation and control in 4H-SiC. We study the effect of annealing time and temperature on VV formation in high-purity semi-insulating 4H-SiC samples following electron irradiation. Three different temperatures (1123, 1273, and 1473 K) and annealing duration (from 0.5 to 72 h) are chosen to explore VV formation in different regions. We find that samples annealed at 1273 K give the highest VV-related photoluminescence (PL) intensities, in agreement with the prediction from first-principles calculations. Furthermore, the logarithmic dependence of VV-related PL intensities on the annealing duration at 1273 K indicates that 1273 K provides sufficient thermal energy for silicon vacancy migration but not for VV migration. Together, these results suggest that efficient VV formation occurs above the V Si migration temperature and below the VV migration threshold.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Benchmarking of X‐Ray Fluorescence Microscopy with Ion Beam Implanted Samples Showing Detection Sensitivity of Hundreds of Atoms

Abstract Single impurities in insulators are now often used for quantum sensors and single photon sources, while nanoscale semiconductor doping features are being constructed for electrical contacts in quantum technology devices, implying that new methods for sensitive, non‐destructive imaging of single‐ or few‐atom structures are needed. X‐ray fluorescence (XRF) can provide nanoscale imaging with chemical specificity, and features comprising as few as 100 000 atoms have been detected without any need for specialized or destructive sample preparation. Presently, the ultimate limits of sensitivity of XRF are unknown – here, gallium dopants in silicon are investigated using a high brilliance, synchrotron source collimated to a small spot. It is demonstrated that with a single‐pixel integration time of 1 s, the sensitivity is sufficient to identify a single isolated feature of only 3000 Ga impurities (a mass of just 350 zg). With increased integration (25 s), 650 impurities can be detected. The results are quantified using a calibration sample consisting of precisely controlled numbers of implanted atoms in nanometer‐sized structures. The results show that such features can now be mapped quantitatively when calibration samples are used, and suggest that, in the near future, planned upgrades to XRF facilities might achieve single‐atom sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Role of Oxygen on Chemical Segregation in Uncapped Ge 2 Sb 2 Te 5 Thin Films on Silicon Nitride

Germanium antimony telluride has been the most used and studied phase-change material for electronic memory due to its suitable crystallization temperature, amorphous to crystalline resistance contrast, and stability of the amorphous phase. In this paper, the segregation of Ge in a Ge 2 Sb 2 Te 5 film of 30 nm thickness during heating inside the transmission electron microscope was observed and characterized. Furthermore, Ge 2 Sb 2 Te 5 film was deposited using sputtering on a Protochips Fusion holder and left uncapped in atmosphere for about four months. Oxygen incorporated within the film played a significant role in the chemical segregation observed which resulted in amorphous Ge-O island boundaries and Sb and Te rich crystalline domains. Such composition changes can occur when the phase-change material interfaces insulating oxide layers in an integrated device and can significantly impact its electrical and thermal properties.

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

Electronically reconfigurable complex oxide heterostructure freestanding membranes

In recent years, lanthanum aluminate/strontium titanate (LAO/STO) heterointerfaces have been used to create a growing family of nanoelectronic devices based on nanoscale control of LAO/STO metal-to-insulator transition. The properties of these devices are wide-ranging, but they are restricted by nature of the underlying thick STO substrate. Here, single-crystal freestanding membranes based on LAO/STO heterostructures were fabricated, which can be directly integrated with other materials via van der Waals stacking. The key properties of LAO/STO are preserved when LAO/STO membranes are formed. Conductive atomic force microscope lithography is shown to successfully create reversible patterns of nanoscale conducting regions, which survive to millikelvin temperatures. The ability to form reconfigurable conducting nanostructures on LAO/STO membranes opens opportunities to integrate a variety of nanoelectronics with silicon-based architectures and flexible, magnetic, or superconducting materials.

36 MATERIALS SCIENCE↗
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 OSTI2021

Characterization of carrier behavior in photonically excited 6H silicon carbide exhibiting fast, high voltage, bulk transconductance properties

Abstract Unabated, worldwide trends in CO 2 production project growth to > 43-BMT per year over the next two decades. Efficient power electronics are crucial to fully realizing the CO 2 mitigating benefits of a worldwide smart grid (~ 18% reduction for the United States alone). Even state-of-the-art SiC high voltage junction devices are inefficient because of slow transition times (~ 0.5-μs) and limited switching rates at high voltage (~ 20-kHz at ≥ 15-kV) resulting from the intrinsically limited charge carrier drift speed (< 2 × 10 7 -cm-s −1 ). Slow transition times and limited switch rates waste energy through transition loss and hysteresis loss in external magnetic components. Bulk conduction devices, where carriers are generated and controlled nearly simultaneously throughout the device volume, minimize this loss. Such devices are possible using below bandgap excitation of semi-insulating (SI) SiC single crystals. We explored carrier dynamics with a 75-fs single wavelength pump/supercontinuum probe and a modified transient spectroscopy technique and also demonstrated a new class of efficient, high-speed, high-gain, bi-directional, optically-controlled transistor-like power device. At a performance level six times that of existing devices, for the first time we demonstrated prototype operation at multi-10s of kW and 20-kV, 125-kHz in a bulk conduction transistor-like device using direct photon-carrier excitation with below bandgap light.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Auger recombination on transient optical properties in XUV and soft X-ray irradiated silicon nitride

Spatially encoded measurements of transient optical transmissivity became a standard tool for temporal diagnostics of free-electron-laser (FEL) pulses, as well as for the arrival time measurements in X-ray pump and optical probe experiments. The modern experimental techniques can measure changes in optical coefficients with a temporal resolution better than 10 fs. This, in an ideal case, would imply a similar resolution for the temporal pulse properties and the arrival time jitter between the FEL and optical laser pulses. However, carrier transport within the material and out of its surface, as well as carrier recombination may, in addition, significantly decrease the number of carriers. This would strongly affect the transient optical properties, making the diagnostic measurement inaccurate. Below we analyze in detail the effects of those processes on the optical properties of XUV and soft X-ray irradiated Si 3 N 4 , on sub-picosecond timescales. Si 3 N 4 is a wide-gap insulating material widely used for FEL pulse diagnostics. Theoretical predictions are compared with the published results of two experiments at FERMI and LCLS facilities, and with our own recent measurement. The comparison indicates that three body Auger recombination strongly affects the optical response of Si 3 N 4 after its collisional ionization stops. By deconvolving the contribution of Auger recombination, in future applications one could regain a high temporal resolution for the reconstruction of the FEL pulse properties measured with a Si 3 N 4 -based diagnostics tool.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Increasing the Hot‐Electron Driven Hydrogen Evolution Reaction Rate on a Metal‐Free Graphene Electrode

Abstract Recently, it has been shown that a semiconductor–insulator–graphene device can drive the hydrogen evolution reaction (HER) at the graphene surface with a reduced onset potential by injecting hot electrons into graphene. However, the catalytic properties of graphene are limited by the large hydrogen adsorption energy and lack of electrochemically active sites. To address these limitations, a n ‐silicon/insulator/plasma etched graphene device is investigated, where a dry etch process is used to increase the number of active sites on the graphene by creating a greater number of active edge sites, increasing hydrogen adsorption at a given potential. This has been shown to improve the properties of devices with cold electrons. However, here it is shown that this approach can improve the HER rate with hot electrons. The electrons injected into the graphene from the silicon shift the onset potential of HER by as high as ≈0.8 V reaching a current density of 90 mA cm −2 at an overpotential of ‐0.5 V versus RHE. Furthermore, the comparison between device with pristine graphene shows a ≈2X improvement in current density at high overpotentials. This result shows that hot‐electron devices can be improved by modifying the catalytically active sites without metal catalysts.

Chae, Hyun Uk↗
DOE OSTI2021

Characterization of Highly Thermally Conductive Organic Substrates for a Double-Sided Cooled Power Module

Abstract Silicon-Carbide (SiC) power devices have become a promising option for traditional Silicon (Si) due to the superior material properties. To fully take advantage of the SiC devices, a high-performance power device packaging solution is necessary. This study proposes a cost-effective double-sided cooled (DSC) 1.2 kV SiC half-bridge power module using organic epoxy-resin composite dielectric (ERCD) substrates. The high mechanical and thermal performance of the power module is achieved by the low-modulus, moderate thermal conductivity, and relatively thin (120 μm) layer of ERCD material compared with traditional metal-clad ceramic approaches. This novel organic dielectric can withstand high voltage (5 kV @ 120 μm) and operate up to 250°C continuously, which is indispensable for high power applications. The thermal modeling results show that the equivalent thermal resistance junction-to-case (Rjc_eq) of the DSC power module using dual direct bonded copper (DBC) is 17% higher than the dual ERCD configuration. Furthermore, a non-insulated DSC power module concept is proposed for maximizing thermal performance by considering thermal vias in the ERCD substrate and direct-soldered heat sink. A thought process for optimization of thermal via design is demonstrated and it shows up to 24% of improvement on thermal performance compared with the insulated DSC power module.

Double-sided cooling, epoxy-resin composite dielec↗
DOE OSTI2020

III-V/Si Tandem Cells Utilizing Interdigitated Back Contact Si Cells and Varying Terminal Configurations

Integrating wide-bandgap III-V with Si solar cells has been shown to yield higher efficiencies than Si alone: As also presented at this conference, four-terminal efficiencies exceeding 32% have been attained. In this contribution, independent and electrically connected operation of the subcells in such tandem cells is examined. The optics of the tandem cell change significantly if a conducting interconnect, rather than an insulating glass slide, is required between the subcells. These effects are studied, and optically optimized structures for different types of tandem cell operation are presented. It is found that minimizing reflection at the conductive interface between the two cells while maintaining conductivity is the key challenge faced in such devices.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

Self-aligned concentrating immersion-lens arrays for patterning and efficiency recovery in scaffold-reinforced perovskite solar cells

In contrast to existing silicon, CIGS, and multi-junction cells that exhibit remarkable mechanical durability, perovskite solar cells have been shown to delaminate when subjected to the mechanical loads that occur during processing and field exposures, limiting their potential as a reliable solar technology. Mechanical reinforcement is thus essential for durable and reliable perovskite technologies. One current strategy to overcome the thermomechanical fragility of perovskite solar cells is to extrinsically shield them by introducing reinforcing scaffolds which partition the cell into many distinct microcells, but improvements in mechanical stability coincide with a reduced device efficiency due to parasitic absorption by the scaffold. We address this reduced efficiency by integrating concentrating immersion-lens arrays (CILAs) into scaffold-reinforced solar cells. These scaffolds are lithographically patterned by a maskless process, in which ultraviolet light is used to pattern the scaffolds through the CILAs, ensuring self-alignment and optical contact with the microcells. Perovskite devices are deposited into the microcells, and during operation, light is concentrated into the microcells and away from the insulating scaffolds, resulting in mechanically resilient solar cells with efficiencies comparable to planar devices. The CILAs also exhibit passive tracking of incident light—verified experimentally and with ray-tracing simulations—which is critical for optimal power output as the sun moves across the sky during the day. The simplicity of the fabrication process and the efficiency of the resulting scaffolded devices show that a lens-integrated scaffold-reinforced structure is a potential pathway to high-performance, robust, commercially viable perovskite solar cells.

14 SOLAR ENERGY↗
DOE OSTI2026

Power Electronics Module with Integrated Ceramic Heat Exchanger

NREL, in partnership with Synteris and Packet Digital, has developed a 3D-printable ceramic package for power electronic modules to improve their thermal management, power density, performance, and lifetime. Existing power modules contain flat ceramic substrates that serve as both the electrically insulating component and thermal conductor that transfer the large heat outputs of these devices. The team has developed an additive manufacturing process that replaces the traditional insulating metalized substrate, substrate attach, and baseplate/heat exchanger with an additively-manufactured ceramic packaging that acts as both an electrical insulator and heat exchanger for better thermal management. The design, manufacturability, and function of this power module will be discussed.

25 ENERGY STORAGE↗
DOE OSTI2021

Impact of Surface Recombination on Single-Event Charge Collection in an SOI Technology

Semiconductor–insulator interfaces play an important role in the reliability of integrated devices; however, the impact of these interfaces on the physical mechanisms related to single-event effects has not been previously reported. We present experimental data that demonstrate that single-event charge collection can be impacted by changes in interface quality. The experimental data, combined with simulations, show that single-event response may depend on surface recombination at interface defects. The effect depends on strike location and increases with increasing linear energy transfer (LET). Surface recombination can affect single-event charge collection for interfaces with a surface recombination velocity (SRV) of 1000 cm/s and is a dominant charge collection mechanism with SRV >10 5 cm/s.

42 ENGINEERING↗