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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Photoelectrochemical and Photovoltaic Performance of As-deposited Ink-based CuInS 2 Heterojunction Thin Film

In this report, we demonstrate low-temperature ink-based fabrication of CuInS 2 -based photoelectrodes for hydrogen production capable of producing photocurrent densities as high as 8.8mA.cm -2 . In this process, molecular ink made of metal chlorides and thiourea dissolved in methanol was spin coated onto Mo-coated soda lime glass substrates. Samples were then placed on a hot plate (sample surface temperature: 250°C) to induce CuInS 2 formation and remove the solvent and by-products. No further processing, such as high temperature sulfurization, was performed. Further, the CuInS 2 films were then integrated as photocathode for hydrogen evolution by photoelectrodeposition of Pt nanoparticles. Photocurrent density of 0.4mA.cm -2 at 0V vs. RHE was detected from such electrodes. However, samples coated with CdS/ZnO/ITO overlayers forming heterojunction prior to Pt deposition exhibited significant improvement of the photocurrent density, reaching 8.8mA.cm -2 at 0V vs. RHE, highlighting the improved charge transfer by the p-n junction formed at the CuInS 2 /CdS interface. The charge transfer resistance of the CuInS 2 /CdS/ZnO/ITO-Pt photoelectrode was almost 5 times lower than that of the CuInS 2 -Pt photoelectrode as revealed by electrochemical impedance spectroscopy analysis. In addition, the onset potential was shifted by ca. 0.45V toward the anodic direction, reaching 0.75V vs. RHE. Solar cell made of identical structure (Mo/CuInS 2 /CdS/ZnO/ITO) showed power conversion efficiency of 2.1% with short-circuit photocurrent density and open circuit voltage of 7.4mA.cm -2 and 820mV, respectively.

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

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗
DOE OSTI2022

Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain

The monomeric catalytic domain (residues 1–199) of SARS-CoV-2 main protease (MPro 1-199 ) fused to 25 amino acids of its flanking nsp4 region mediates its autoprocessing at the nsp4-MPro 1-199 junction. We report the catalytic activity and the dissociation constants of MPro 1-199 and its analogs with the covalent inhibitors GC373 and nirmatrelvir (NMV), and the estimated monomer-dimer equilibrium constants of these complexes. Mass spectrometry indicates the presence of the accumulated adduct of NMV bound to MPro WT and MPro 1-199 and not of GC373. A room temperature crystal structure reveals a native-like fold of the catalytic domain with an unwound oxyanion loop (E state). In contrast, the structure of a covalent complex of the catalytic domain-GC373 or NMV shows an oxyanion loop conformation (E* state) resembling the full-length mature dimer. These results suggest that the E-E* equilibrium modulates autoprocessing of the main protease when converting from a monomeric polyprotein precursor to the mature dimer.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1982

Mode characteristics of nonplanar double-heterojunction and large-optical-cavity laser structures

Mode behavior of nonplanar double-heterojunction (DH) and large-optical-cavity (LOC) lasers is investigated using the effective index method to model the lateral field distribution. The thickness variations of various layers for the devices discussed are correlated with the growth characteristics of liquid-phase epitaxy over topographical features (channels, mesas) etched into the substrate. The effective dielectric profiles of constricted double-heterojunction (CDH)-LOC lasers show a strong influence on transverse mode operation: the fundamental transverse mode (i.e., in the plane perpendicular to the junction) may be laterally index-guided, while the first (high)-order mode is laterally index-antiguided. The analytical model developed uses a smoothly varying hyperbolic cosine distribution to characterize lateral index variations. The waveguide model is applied to several lasers to illustrate conditions necessary to convert leaky modes to trapped ones via the active-region gain distribution. Theoretical radiation patterns are calculated using model parameters, and matched to an experimental far-field pattern.

Butler, J. K.↗
NASA NTRS1985

Thin-film chemical sensors based on electron tunneling

The physical mechanisms underlying a novel chemical sensor based on electron tunneling in metal-insulator-metal (MIM) tunnel junctions were studied. Chemical sensors based on electron tunneling were shown to be sensitive to a variety of substances that include iodine, mercury, bismuth, ethylenedibromide, and ethylenedichloride. A sensitivity of 13 parts per billion of iodine dissolved in hexane was demonstrated. The physical mechanisms involved in the chemical sensitivity of these devices were determined to be the chemical alteration of the surface electronic structure of the top metal electrode in the MIM structure. In addition, electroreflectance spectroscopy (ERS) was studied as a complementary surface-sensitive technique. ERS was shown to be sensitive to both iodine and mercury. Electrolyte electroreflectance and solid-state MIM electroreflectance revealed qualitatively the same chemical response. A modified thin-film structure was also studied in which a chemically active layer was introduced at the top Metal-Insulator interface of the MIM devices. Cobalt phthalocyanine was used for the chemically active layer in this study. Devices modified in this way were shown to be sensitive to iodine and nitrogen dioxide. The chemical sensitivity of the modified structure was due to conductance changes in the active layer.

Khanna, S. K.↗
NASA NTRS1991

InP concentrator solar cells

The design, fabrication, and characterization of high-performance, n(+)/p InP shallow-homojunction (SHJ) concentrator solar cells are described. The InP device structures were grown by atmospheric-pressure metalorganic vapor phase epitaxy. A preliminary assessment of the effects of grid-collection distance and emitter-sheet resistance on cell performance is presented. At concentration ratios of around 100, cells with efficiencies of 21.4 percent AM0 (24.3 percent direct) at 25 C are fabricated. These are the highest efficiencies yet reported for single-junction InP solar cells. The performance of these cells as a function of temperature is discussed, and areas for future improvement are outlined. Application of these results to other InP-based photovoltaic devices is discussed.

Ward, J. S.↗
NASA NTRS2000

Temperature Distribution Within a Defect-Free Silicon Carbide Diode Predicted by a Computational Model

Most solid-state electronic devices diodes, transistors, and integrated circuits are based on silicon. Although this material works well for many applications, its properties limit its ability to function under extreme high-temperature or high-power operating conditions. Silicon carbide (SiC), with its desirable physical properties, could someday replace silicon for these types of applications. A major roadblock to realizing this potential is the quality of SiC material that can currently be produced. Semiconductors require very uniform, high-quality material, and commercially available SiC tends to suffer from defects in the crystalline structure that have largely been eliminated in silicon. In some power circuits, these defects can focus energy into an extremely small area, leading to overheating that can damage the device. In an effort to better understand the way that these defects affect the electrical performance and reliability of an SiC device in a power circuit, the NASA Glenn Research Center at Lewis Field began an in-house three-dimensional computational modeling effort. The goal is to predict the temperature distributions within a SiC diode structure subjected to the various transient overvoltage breakdown stresses that occur in power management circuits. A commercial computational fluid dynamics computer program (FLUENT-Fluent, Inc., Lebanon, New Hampshire) was used to build a model of a defect-free SiC diode and generate a computational mesh. A typical breakdown power density was applied over 0.5 msec in a heated layer at the junction between the p-type SiC and n-type SiC, and the temperature distribution throughout the diode was then calculated. The peak temperature extracted from the computational model agreed well (within 6 percent) with previous first-order calculations of the maximum expected temperature at the end of the breakdown pulse. This level of agreement is excellent for a model of this type and indicates that three-dimensional computational modeling can provide useful predictions for this class of problem. The model is now being extended to include the effects of crystal defects. The model will provide unique insights into how high the temperature rises in the vicinity of the defects in a diode at various power densities and pulse durations. This information also will help researchers in understanding and designing SiC devices for safe and reliable operation in high-power circuits.

Kuczmarski, Maria A.↗
NASA NTRS2014

High Current ESD Test of Advanced Triple Junction Solar Array Coupon

A test was conducted on an Advanced Triple Junction (ATJ) coupon that was part of a risk reduction effort in the development of a high-powered solar array design by SSL. The ATJ coupon was a small, 4-cell, two-string configuration that has served as the basic test coupon design used in previous SSL environmental aging campaigns. The coupon has many attributes of the flight design; e.g., substrate structure with graphite face sheets, integrated by-pass diodes, cell interconnects, RTV grout, wire routing, etc. The objective of the present test was to evaluate the performance of the coupon after being subjected to induced electrostatic discharge testing at two string voltages (100 V, 150 V) and four array current (1.65 A, 2.0 A, 2.475 A, and 3.3 A). An ESD test circuit, unique to SSL solar array design, was built that simulates the effect of missing cells and strings in a full solar panel with special primary arc flashover circuitry. A total of 73 primary arcs were obtained that included 7 temporary sustained arcs (TSA) events. The durations of the TSAs ranged from 50 μs to 2.9 ms. All TSAs occurred at a string voltage of 150 V. Post-test Large Area Pulsed Solar Simulator (LAPSS), Dark I-V, and By-Pass Diode tests showed that no degradation occurred due to the TSA events. In addition, the post-test insulation resistance measured was > 50 G-ohms between cells and substrate. These test results indicate a robust design for application to a high-current, high-power mission application.

Wright, K. H.↗
NASA NTRS2015

High Current ESD Test of Advanced Triple Junction Solar Array Coupon

A test was conducted on an Advanced Triple Junction (ATJ) coupon that was part of a risk reduction effort in the development of a high-powered solar array design by SSL. The ATJ coupon was a small, 4-cell, two-string configuration that has served as the basic test coupon design used in previous SSL environmental aging campaigns. The coupon has many attributes of the flight design; e.g., substrate structure with graphite face sheets, integrated by-pass diodes, cell interconnects, RTV grout, wire routing, etc. The objective of the present test was to evaluate the performance of the coupon after being subjected to induced electrostatic discharge testing at two string voltages (100 V, 150 V) and four array current (1.65 A, 2.0 A, 2.475 A, and 3.3 A). An ESD test circuit, unique to SSL solar array design, was built that simulates the effect of missing cells and strings in a full solar panel with special primary arc flashover circuitry. A total of 73 primary arcs were obtained that included 7 temporary sustained arcs (TSA) events. The durations of the TSAs ranged from 50 micros to 2.9 ms. All TSAs occurred at a string voltage of 150 V. Post-test Large Area Pulsed Solar Simulator (LAPSS), Dark I-V, and By-Pass Diode tests showed that no degradation occurred due to the TSA events. In addition, the post-test insulation resistance measured was > 50 G-ohms between cells and substrate. These test results indicate a robust design for application to a high-current, high-power mission application.

Wright, Kenneth H., Jr.↗
DOE OSTI2021

Heavy-ion-induced displacement damage effects in magnetic tunnel junctions with perpendicular anisotropy

Here, we evaluate the resilience of CoFeB/MgO/CoFeB magnetic tunnel junctions (MTJs) with perpendicular magnetic anisotropy to displacement damage induced by heavy ion irradiation. MTJs were exposed to 3 MeV Ta 2+ ions at different levels of ion beam fluence spanning five orders of magnitude. The devices remained insensitive to beam fluences up to 10 11 ions/cm 2 , beyond which a gradual degradation in the device magnetoresistance, coercive magnetic field, and spin-transfer-torque switching voltage were observed, ending with a complete loss of magnetoresistance at very high levels of displacement damage (>0.035 displacements per atom). The loss of magnetoresistance is attributed to structural damage at the MgO interfaces, which allows electrons to scatter among the propagating modes within the tunnel barrier and reduces the net spin polarization. Ion-induced damage to the interface also reduces the perpendicular magnetic anisotropy. This study clarifies the displacement damage thresholds that lead to significant irreversible changes in the characteristics of spin-transfer-torque magnetic random access memory (STT-MRAM) and elucidates the physical mechanisms underlying the deterioration in device properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Impulse Response Functions for Characterizing Pulse-to-Pulse Junction Temperature Behavior in Laser Diode Pulse Trains

A method is proposed for determination of the pulse-to-pulse variation in junction temperature and emission wavelength of a semiconductor laser diode during a train of pulses. Here, this approach, based on impulse response functions, enables predictions for pulse trains with arbitrary pulse-to-pulse variations in output power, pulse width, and pulse delay using a limited set of experimental characterization data. The use of this approach is illustrated by application to a particular device structure.

Deri, Robert J. [Lawrence Livermore National Labor↗
DOE OSTI2021

A Double-side Cooled SiC MOSFET Power Module with Sintered-silver Interposers: I. Design, Simulation, Fabrication, and Performance Characterization

Planar, double-side cooled power modules are emerging in electric-drive inverters because of their low profile, better heat extraction, and lower package parasitic inductances. However, there is still concern about their reliability due to the rigid interconnection between the device chips and two substrates of the power module. In this paper, a porous interposer made of low-temperature sintered silver is introduced to reduce the thermo-mechanical stresses in the module. A double-side cooled half-bridge module consisting of two 1200 V, 149 A SiC MOSFETs was designed, fabricated, and characterized. By using the sintered-Ag instead of solid copper interposers, our simulation results showed that at a total power loss of 200 W, the thermo-mechanical stress at the most vulnerable interfaces (interposer-attach layer) was reduced by 42 % and in the SiC MOSFET by 50 % with a trade-off of only 3.6 % increase in junction temperature. The sintered-Ag interposers were readily fabricated into desired dimensions without post-machining and did not require any surface finishing for die-bonding and substrate interconnection by silver sintering. Here, the porous interposers were also deformable under a low force or pressure, which helped to accommodate chip thickness and/or substrate-to-substrate gap variations in the planar module structure, thus simplifying module fabrication. Experimental results on the electrical performance of the fabricated SiC modules validated the success of using the porous silver interposers for fabricating planar, double-side cooled power modules.

42 ENGINEERING↗
NASA NTRS1988

Solar energy conversion through the interaction of plasmons with tunnel junctions. Part A: Solar cell analysis. Part B: Photoconductor analysis

A solar cell utilizing guided optical waves and tunnel junctions was analyzed to determine its feasibility. From this analysis, it appears that the limits imposed upon conventional multiple cell systems also limit this solar cell. Due to this limitation, it appears that the relative simplicity of the conventional multiple cell systems over the solar cell make the conventional multiple cell systems the more promising candidate for improvement. It was discovered that some superlattice structures studied could be incorporated into an infrared photodetector. This photoconductor appears to be promising as a high speed, sensitive (high D sup star sub BLIP) detector in the wavelength range from 15 to over 100 micrometers.

Welsh, P. E.↗
NASA NTRS1993

Interactions between spacecraft and their environments

Interactions between spacecraft and their environments are discussed using the SSF and the SP-100 power system. It is recommended that discontinuous structure potentials of more than 100 V on a spacecraft must be connected with an insulating material of sufficient thickness to stand off the potential difference. Particular attention must be paid to conductors with a plasma arcing threshold higher than the conductor potential relative to the surrounding plasma. To avoid arcing, spacecraft surfaces should avoid exposed conductors, or at least exposed conductor-insulator junctions for LEO missions. To avoid differential charging, fully conductive surfaces should be used every where for GEO missions.

Ferguson, Dale C.↗
NASA NTRS2020

A Summary of Airframe Results from a Fokker F28 Full-Scale Crash Test

On June 20, 2019, a full-scale crash test was conducted on a Fokker F28 MK1000 aircraft as a part of a joint NASA / Federal Aviation Administration (FAA) research effort to investigate the crashworthiness characteristics of a Transport Category Aircraft (TCA), as defined by 14 Code of Federal Regulations, Part 25. The test was conducted at NASA Langley Research Center’s Landing and Impact Research Facility and was the third in a test series to further understand TCA crashworthiness characteristics. The test article featured 24 Anthropomorphic Test Devices (ATDs, a.k.a. crash test dummies), and over 700 channels of instrumentation covering major aircraft structures such as the wings, tail, nose, cockpit and cabin, along with recording seat, overhead bin and ATD accelerations. Five different U.S. Government agencies collaborated on the test including: NASA, the FAA, the U.S. Army Research Laboratory, the National Transportation Safety Board (NTSB) and the National Highway Traffic Safety Administration (NHTSA). This report will covertest article build up, which includes weight and balance measurements and pre-test laser scans. It will also cover the events of the test, which includes the test sequence of events and post-test damage inspections. Finally, it will show airframe level accelerations at all positions measured, with discussion on correlation to the airframe damage witnessed. The test build up consisted of outfitting the main cabin section of the aircraft with 24 ATDs seated in 12 rows of seats, overhead mass and the under floor cargo area with foam representing the luggage. The main cabin also included all of the onboard data system pallets, which recorded711 channels of data from the test. All major portions of the aircraft were instrumented, including locations at the floor / frame junction locations in the cabin where the ATDs were located along with other major exterior components such as the nose, the tail, each engine cowling, and at overhead hat rack ballast locations. The aircraft impacted a soil surface at65.3 ft/s horizontal and 31.8 ft/s vertical velocities. The aircraft plowed through the soil and slid a distance of 32.5 feet from the initial impact location. There was a secondary impact occurring 0.9 s due to the “slap down” of the nose during the post-impact response. The duration of the event from impact to rest was1.62 seconds. There was major structural damage in the lower fuselage areas around the Wingbox and Aft Fuselage sections. The Aft Fuselage section deformation caused some cabin intrusion from the keel beams pushing the aft cabin floor into the cabin. Other structural deformations occurred around the tail and at transition regions in the aircraft structure; mainly in locations of differing overall stiffness. The data obtained showed average vertical accelerations between 12 and 16 g with spikes reaching almost 40 g at certain floor locations. Average horizontal accelerations were approximately 10 g for all floor locations measured with spikes reaching approximately 25 g in some locations. The report includes a full set of results on aircraft deformation and accelerations along with discussions as to the effect on the aircraft structure.

Justin D Littell↗
DOE OSTI2025

Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic applications: a first-principles DFT study

Strontium zirconium sulfide (SrZrS 3 ) has garnered significant attention for photovoltaic (PV) applications due to its excellent optoelectronic properties, high chemical and moisture stability, and non-toxicity. However, the bandgaps of both the α- and β-phases lie outside the optimum ranges for both single-junction solar cells (SJSCs) and tandem solar cells (TSCs), thereby limiting their applications in PV technologies. In this study, we employed hybrid density functional theory to engineer the band gaps of α- and β-SrZrS 3 through substitutional doping. We considered three dopants (Hf, Sn, and Ti) at the Zr site of SrZrS 3 with varying doping concentrations and investigated their effects on the structural, electronic, and optical properties of the materials. We found that Sn and Ti doping effectively lowers the band gaps of both α- and β-SrZrS 3 , whereas Hf doping increases them. For x values up to 0.25, the band gaps of the α-SrZr 1−x Sn x S 3 and α-SrZr 1−x Ti x S 3 are within the optimum range for SJSCs, and those of β-SrZr 1−x Sn x S 3 and β-SrZr 1−x Ti x S 3 lie within the optimum range for Si/perovskite as well as perovskite/perovskite TSCs. The three dopants exhibited significant effects on the optical properties of both α- and β-SrZrS 3 , including the absorption coefficient, energy-loss functions, reflectivity, and refractivity spectra. Thermodynamic stability analysis revealed that for both phases, SrZr 1−x Hf x S 3 can be synthesized via exothermic processes, whereas the formation of SrZr 1−x Ti x S 3 and SrZr1−xSn x S 3 is endothermic and hence, not thermodynamically favorable. Further analysis showed that SrZr 1−x Ti x S 3 in both α- and β-phases are stable under thermodynamic equilibrium conditions, whereas SrZr 1−x Sn x S 3 is prone to dissociation into ternary phases (SrZrS 3 and SrSnS 3 ), especially at higher doping concentrations. These results show that Ti doping is effective in tuning the band gaps of α- and β-SrZrS 3 toward the optimal values for PV applications.

14 SOLAR ENERGY↗
NASA NTRS1979

The importance of surface recombination and energy-bandgap narrowing in p-n-junction silicon solar cells

Experimental data demonstrating the sensitivity of open-circuit voltage to front-surface conditions are presented for a variety of p-n-junction silicon solar cells. Analytical models accounting for the data are defined and supported by additional experiments. The models and the data imply that a) surface recombination significantly limits the open-circuit voltage (and the short-circuit current) of typical silicon cells, and b) energy-bandgap narrowing is important in the manifestation of these limitations. The models suggest modifications in both the structural design and the fabrication processing of the cells that would result in substantial improvements in cell performance. The benefits of one such modification - the addition of a thin thermal silicon-dioxide layer on the front surface - are indicated experimentally.

Fossum, J. G.↗