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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

An Evaluation of Semiempirical Models for Partitioning Photosynthetically Active Radiation Into Diffuse and Direct Beam Components

Photosynthesis is more efficient under diffuse than direct beam photosynthetically active radiation (PAR) per unit PAR, but diffuse PAR is infrequently measured at research sites. We examine four commonly used semiempirical models (Erbs et al., 1982, https://doi.org/10.1016/0038-092X(82)90302-4; Gu et al., 1999, https://doi.org/10.1029/1999JD901068; Roderick, 1999, https://doi.org/10.1016/S0168- 1923(99)00028-3; Weiss & Norman, 1985, https://doi.org/10.1016/0168-1923(85)90020-6) that partition PAR into diffuse and direct beam components based on the negative relationship between atmospheric transparency and scattering of PAR. Radiation observations at 58 sites (140 site years) from the La Thuille FLUXNET data set were used for model validation and coefficient testing. All four models did a reasonable job of predicting the diffuse fraction of PAR (Φ) at the 30 min timescale, with site median r2 values ranging between 0.85 and 0.87, model efficiency coefficients (MECs) between 0.62 and 0.69, and regression slopes within 10% of unity. Model residuals were not strongly correlated with astronomical or standard meteorological variables. We conclude that the Roderick (1999, https://doi.org/10.1016/S0168- 1923(99)00028-3) and Gu et al. (1999, https://doi.org/10.1029/1999JD901068) models performed better overall than the two older models. Using the basic form of these models, the data set was used to find both individual site and universal model coefficients that optimized predictive accuracy. A new universal form of the model is presented in section 5 that increased site median MEC to 0.73. Site-specific model coefficients increased median MEC further to 0.78, indicating usefulness of local/regional training of coefficients to capture the local distributions of aerosols and cloud types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

The Role of Convective Gustiness in Reducing Seasonal Precipitation Biases in the Tropical West Pacific

Abstract Precipitation is an important climate quantity that is critically relevant to society. In spite of intense efforts, significant precipitation biases remain in most climate models. One pervasive and persistent bias found in many general circulation models occurs in the Tropical West Pacific where northern hemisphere summer‐time precipitation is often underestimated compared to observations. Using the DOE‐E3SM model, the inclusion of a missing process, convective gustiness, is shown to reduce those biases through a net increase in surface evaporation. Gustiness in surface wind fields is assumed to arise empirically in proportion to the intensity of convective precipitation. The increased evaporation can be treated as an increase in the moist static energy forcing into the atmosphere. A Normalized Gross Moist Stability (NGMS) framework (which characterizes the relationship between convective forcing and convective response) is used to explore the processes responsible for the precipitation bias, and the impact of the gustiness parameterization in reducing that bias. Because the NGMS of the Tropical West Pacific is less than unity in the E3SMv1 model, the increase in energy forcing amplifies the increase in precipitation to exceed that of the evaporative flux. Convective gustiness favors increased precipitation in regions where the resolved surface winds are weak and convection is present.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Centimeter-Scale and Visible Wavelength Monolayer Light-Emitting Devices

Monolayer 2D transition metal dichalcogenides (TMDCs) have shown great promise for optoelectronic applications due to their direct bandgaps and unique physical properties. In particular, they can possess photoluminescence quantum yields (PL QY) approaching unity at the ultimate thickness limit, making their application in light-emitting devices highly promising. In this research, large-area WS 2 grown via chemical vapor deposition is synthesized and characterized for visible (red) light-emitting devices. Detail optical characterization of the synthesized films is performed, which show peak PL QY as high as 12%. Electrically pumped emission from the synthetic WS 2 is achieved utilizing a transient-mode electroluminescence device structure, which consists of a single metal–semiconductor contact and alternating gate fields to achieve bipolar emission. Utilizing this aforementioned structure, a centimeter-scale ( ≈ 0.5 cm 2 ) visible (640 nm) display is demonstrated, fabricated using TMDCs to showcase the potential of this material system for display applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Experimental Evidence of Free Carrier Generation in 2D Hybrid Organic–Inorganic Perovskites

Despite the significant potential of 2D hybrid organic–inorganic perovskites (2DHOIPs) for high-efficiency optoelectronics application-comparable to their 3D counterparts, the fundamental carrier photogeneration remains unclear. In contrast to conventional ultrafast optical property characterization, we use ultrafast photocurrent spectroscopy to investigate the early-time electrical properties of type-I and type-II 2DHOIPs by manipulating the quantum confinement and the dielectric quantum matching effect. We discovered that the high frequency dielectric quantum matching effect plays a major role in 2DHOIPs, demonstrated by their high carrier mobility (µ), near-unity photogeneration quantum yield (Φ), below-room temperature exciton binding energy (E b ), and approaching 3D space factor (DSF). Our work shows that the optoelectronic performances of 2DHOIPs are comparable to their counterparts of 3DHOIPs.

2D perovskite↗
DOE OSTI2022

Nonradiative Recombination via Charge-Transfer-Exciton to Polaron Energy Transfer Limits Photocurrent in Organic Solar Cells

Here, a recombination and exciton loss mechanism is reported in organic solar cells involving energy transfer between charge transfer (CT) excitons and polarons, impacting photocurrent generation, particularly in the near-infrared where polaronic transitions typically reside. This process sets a low-energy cut-off in the external quantum efficiency spectrum of an excitonic donor/acceptor interface, determined by the low-energy polaron absorption peak and the CT state reorganization energy. Furthermore, this process explains the deviation from unity and bias dependence of the CT state's internal quantum efficiency at low photon energies. This process is demonstrated in a variety of systems and it is hypothesized that CT state to polaron energy transfer recombination may be responsible for a share of nonradiative recombination in all organic photovoltaics and can explain numerous experimentally observed device trends regarding photocurrent generation and energy losses. Overall, this work enhances the understanding of photophysical processes in organic materials and allows the design of systems that can avoid this recombination pathway.

14 SOLAR ENERGY↗
DOE OSTI2021

From Langmuir isotherm to Brunauer–Emmett–Teller isotherm

Abstract Developed for multilayer adsorption, the Brunauer–Emmett–Teller ( BET) isotherm considers the adsorption of the first layer as an equilibrium chemical reaction between adsorbate molecules and adsorption sites and the adsorption of the second and subsequent layers as a condensation–evaporation process. Following the recent development of an activity‐based formulation for the Langmuir isotherm for monolayer adsorption, we present an activity‐based formulation for the BET isotherm in which species concentrations are replaced with species activities. Capturing the adsorbent surface heterogeneity for the adsorption of the first layer, the resulting thermodynamic BET isotherm is shown to accurately represent pure component adsorption isotherms over the relative pressure range of zero to unity or prior to the onset of capillary condensation. The thermodynamic BET isotherm should facilitate accurate estimation of monolayer adsorption capacity and the corresponding adsorbent surface area.

Vyawahare, Pradeep↗
DOE OSTI2023

Anomalous Charge Transfer from Organic Ligands to Metal Halides in Zero‐Dimensional [(C 6 H 5 ) 4 P] 2 SbCl 5 Enabled by Pressure‐Induced Lone Pair‐π Interaction

Abstract Low‐dimensional (low‐D) organic metal halide hybrids (OMHHs) have emerged as fascinating candidates for optoelectronics due to their integrated properties from both organic and inorganic components. However, for most of low‐D OMHHs, especially the zero‐D (0D) compounds, the inferior electronic coupling between organic ligands and inorganic metal halides prevents efficient charge transfer at the hybrid interfaces and thus limits their further tunability of optical and electronic properties. Here, using pressure to regulate the interfacial interactions, efficient charge transfer from organic ligands to metal halides is achieved, which leads to a near‐unity photoluminescence quantum yield (PLQY) at around 6.0 GPa in a 0D OMHH, [(C 6 H 5 ) 4 P] 2 SbCl 5 . In situ experimental characterizations and theoretical simulations reveal that the pressure‐induced electronic coupling between the lone‐pair electrons of Sb 3+ and the π electrons of benzene ring (lp‐π interaction) serves as an unexpected “bridge” for the charge transfer. Our work opens a versatile strategy for the new materials design by manipulating the lp‐π interactions in organic–inorganic hybrid systems.

Luo, Hui↗
DOE OSTI2023

Anomalous Charge Transfer from Organic Ligands to Metal Halides in Zero-Dimensional [(C 6 H 5 ) 4 P] 2 SbCl 5 Enabled by Pressure-Induced Lone Pair-π Interaction

Low-dimensional (low-D) organic metal halide hybrids (OMHHs) have emerged as fascinating candidates for optoelectronics due to their integrated properties from both organic and inorganic components. However, for most of low-D OMHHs, especially the zero-D (0D) compounds, the inferior electronic coupling between organic ligands and inorganic metal halides prevents efficient charge transfer at the hybrid interfaces and thus limits their further tunability of optical and electronic properties. Here, using pressure to regulate the interfacial interactions, efficient charge transfer from organic ligands to metal halides is achieved, which leads to a near-unity photoluminescence quantum yield (PLQY) at around 6.0 GPa in a 0D OMHH, [(C 6 H 5 ) 4 P] 2 SbCl 5 . In situ experimental characterizations and theoretical simulations reveal that the pressure-induced electronic coupling between the lone-pair electrons of Sb 3+ and the π electrons of benzene ring (lp-π interaction) serves as an unexpected “bridge” for the charge transfer. Further, our work opens a versatile strategy for the new materials design by manipulating the lp-π interactions in organic–inorganic hybrid systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Proof of Equivalent Catalytic Functionality upon Photon-Induced and Thermal Activation of Supported Isolated Vanadia Species in Methanol Oxidation

Here, evidence is provided that isolated surface vanadia (VO4) species on SiO 2 can similarly act as a thermal heterogeneous catalyst and as a heterogeneous photocatalyst. Structurally identical surface VO 4 species catalyze the selective oxidation of methanol both by thermal activation and by UV-light induction. Selectivity to formaldehyde appears to be unity. For the photocatalytic reaction at room temperature, formaldehyde desorption is rate limiting. With larger agglomerates or V 2 O 5 nanoparticles, on the contrary, only the thermal reaction is feasible. This is tentatively attributed to the different positions of electronic states (HOMO/LUMO, valence/conduction band) on the electrochemical energy scale owing to the quantum size effect. Besides offering new fundamental insight into the mode of action of nanosized photocatalysts, our results demonstrate that tuning the photocatalytic reactivity of supported transition-metal oxides by adjusting the degree of agglomeration is feasible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

PAH/PAH(CF 3 ) n Donor/Acceptor Charge‐Transfer Complexes in Solution and in Solid‐State Co‐Crystals

Abstract A solution, solid‐state, and computational study is reported of polycyclic aromatic hydrocarbon PAH/PAH(CF 3 ) n donor/acceptor (D/A) charge‐transfer complexes that involve six PAH(CF 3 ) n acceptors with known gas‐phase electron affinities that range from 2.11(2) to 2.805(15) eV and four PAH donors, including seven CT co‐crystal X‐ray structures that exhibit hexagonal arrays of mixed π‐stacks with 1/1, 1/2, or 2/1 D/A stoichiometries (PAH=anthracene, azulene, coronene, perylene, pyrene, triphenylene; n= 5, 6). These are the first D/A CT complexes with PAH(CF 3 ) n acceptors to be studied in detail. The nine D/A combinations were chosen to allow several structural and electronic comparisons to be made, providing new insights about controlling D/A interactions and the structures of CT co‐crystals. The comparisons include, among others, CT complexes of the same PAH(CF 3 ) n acceptor with four PAH donors and CT complexes of the same donor with four PAH(CF 3 ) n acceptors. All nine CT complexes exhibit charge‐transfer bands in solution with λ max between 467 and 600 nm. A plot of E ( λ max ) versus [ IE (donor)− EA (acceptor)] for the nine CT complexes studied is linear with a slope of 0.72±0.03 eV eV −1 . This plot is the first of its kind for CT complexes with structurally related donors and acceptors for which precise experimental gas‐phase IE s and EA s are known. It demonstrates that conclusions based on the common assumption that the slope of a CT E ( λ max ) versus [ IE − EA ] plot is unity may be incorrect in at least some cases and should be reconsidered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models

Kinetic models parameterized by ab-initio calculations have led to significant improvements in understanding chemical reactions in heterogeneous catalysis. These studies have been facilitated by implementations which determine steady-state coverages and rates of mean-field micro-kinetic models. As implemented in the open-source kinetic modeling program, CatMAP, the conventional solution strategy is to use a root-finding algorithm to determine the coverage of all intermediates through the steady-state expressions, constraining all coverages to be non-negative and to properly sum to unity. Though intuitive, this root-finding strategy causes issues with convergence to solution due to these imposed constraints. In this work, we avoid explicitly imposing these constraints, solving the mean-field steady-state micro-kinetic model in the space of number of sites instead of solving it in the space of coverages. Here, we transform the constrained root-finding problem to an unconstrained least-squares minimization problem, leading to significantly improved convergence in solving micro-kinetic models and thus enabling the efficient study of more complex catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Transparent Dielectric Metasurfaces for Spatial Mode Multiplexing

Expanding the use of physical degrees of freedom to employ spatial multiplexing of data in optical communication is considered to be the most disruptive and effective solution for meeting the capacity demand of the growing information traffic. Development of space division–multiplexing methods stimulated research on spatial encoding, detection, and processing of data, attracting interest from various fields of science. Here a passive all–dielectric metasurface with near–unity transmission is demonstrated that engineers spatial mode profiles, potentially of an arbitrary complexity. The broadband response of the metasurface covers all S, C, and L bands of fiber communications. Unlike conventional phase plates, the metasurface allows for both phase and polarization conversion, providing full flexibility for the mode engineering. The dielectric metasurface is employed for mode multiplexing in a free–space optical communication system with an extinction ratio in excess of 20 dB over the whole C–band with negligible penalty even for 100 Gb s –1 data transmission. Furthermore, these results merge two seemingly different fields, optical communication and metamaterials , and they suggest a novel approach for an ultimate miniaturization of mode multiplexers and advanced LiFi technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Component Cell-Based Restriction of Spectral Conditions and the Impact on CPV Module Power Rating

One approach to consider the prevailing spectral conditions when performing CPV module power ratings according to the standard IEC 62670-3 is based on spectral matching ratios (SMRs) determined by the means of component cell sensors. In this work, an uncertainty analysis of the SMR approach is performed based on a dataset of spectral irradiances created with SMARTS2. Using these illumination spectra, the respective efficiencies of multijunction solar cells with different cell architectures are calculated. These efficiencies were used to analyze the influence of different component cell sensors and SMR filtering methods. The 3 main findings of this work are as follows. First, component cells based on the lattice-matched triple-junction (LM3J) cell are suitable for restricting spectral conditions and are qualified for the standardized power rating of CPV modules - even if the CPV module is using multijunction cells other than LM3J. Second, a filtering of all 3 SMRs with +/-3.0% of unity results in the worst case scenario in an underestimation of -1.7% and overestimation of +2.4% compared to AM1.5d efficiency. Third, there is no benefit in matching the component cells to the module cell in respect to the measurement uncertainty.

14 SOLAR ENERGY↗
DOE OSTI2022

AlInP-passivated III–V solar cells grown by dynamic hydride vapor-phase epitaxy

We report the development of AlInP-passivated solar cells grown by dynamic hydride vapor-phase epitaxy (D-HVPE) with AM1.5G efficiencies of 26.0% for single-junction (1J) GaAs cells and 28.0% for GaInP/GaAs (2J) tandems. We compare the device performance of solar cells passivated with AlInP versus control cells passivated with GaInP, which has already enabled near-unity carrier collection in GaAs solar cells. 1J devices passivated with either AlInP or GaInP have an identical open-circuit voltage (V OC ) of 1.06 V and long-wavelength current collection near 95%, indicating that both window materials provide a similar degree of passivation. Adding AlInP passivation to each solar cell structure improves the current collection by 1.3 and 1 mA/cm 2 for the 1J and 2J, respectively. The AlInP also results in a top cell V OC boost of ~40 mV relative to a tandem device passivated only by a thin, highly doped GaInP emitter. Secondary-ion mass spectrometry measurements indicate that although O and Si both incorporate in the AlInP window, they do not appear in the subsequently grown absorber layers and do not impact its ability to passivate the front surface. We expect that these achievements, along with continued optimization, will enable parity of hydride vapor-phase epitaxy (HVPE)-grown device efficiencies with state-of-the-art devices grown by other epitaxial methods in the near future.

14 SOLAR ENERGY↗
DOE OSTI2020

Nonlinear Logistic Regression Mixture Experiment Modeling for Binary Data Using Dimensionally Reduced Components

This article presents and illustrates an approach using nonlinear logistic regression for modeling binary response data from a mixture experiment when the components can be partitioned into groups used to form dimensionally-reduced pseudocomponents (DRPs). A DRP is a linear combination of the components in a group, where the linear combinations over all groups are normalized so that the DRP proportions sum to unity. Nonlinear logistic regression is required because, after normalization of the linear combinations, the model expressed in terms of the DRPs is nonlinear in the parameters that specify the linear combinations. A method for obtaining nonparametric tolerance limits on the probability of a “success” for the binary response variable using a bootstrap approach is also presented. Having three DRPs enables viewing data and modeling results on a ternary plot even though there may be many more than three mixture components. A real database, involving whether or not nepheline crystals form in simulated nuclear waste glass after cooling, is used to illustrate the nonlinear logistic regression modeling and nonparametric tolerance limit approaches when there are three DRPs.

Waste glass, Nepheline, Mixture experiment, Logist↗
DOE OSTI2023

From Inside Out: How the Buried Interface, Shell Defects, and Surface Chemistry Conspire to Determine Optical Performance in Nonblinking Giant Quantum Dots

“Giant” or core/thick‐shell quantum dots (gQDs) are an important class of solid‐state quantum emitter characterized by strongly suppressed blinking and photobleaching under ambient conditions, and reduced nonradiative Auger processes. Together, these qualities provide distinguishing and useful functionality as single‐ and ensemble‐photon sources. For many applications, operation at elevated temperatures and under intense photon flux is desired, but performance is strongly dependent on the synthetic method employed for thick‐shell growth. Here, a comprehensive analysis of gQD structural properties “from the inside out” as a function of shell‐growth method is reported: successive ionic layer adsorption and reaction (SILAR) and high‐temperature continuous injection (HT‐CI), or sequential combinations of the two. Key correlations across synthesis methods, structural features (interfacial alloying, stacking‐fault density and surface‐ligand identity), and performance metrics (quantum yield, single‐gQD photoluminescence under thermal/photo stress, charging behavior and quantum‐optical properties) are identified. Surprisingly, it is found that interfacial alloying is the strongest indicator of gQD stability under stress, but this parameter is not the determining factor for Auger suppression. Furthermore, quantum yield is strongly influenced by surface chemistry and can approach unity even in the case of high shell‐defect density, while introduction of zinc‐blende stacking faults increases the likelihood that a gQD exhibits charged‐state emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

D Meson Sensitivity to a System Size Scan at LHC

Experimental measurements in pA collisions indicate no D meson suppression (R pPb ~ 1) but a surprisingly large v 2 . To better understand these results we propose a system size scan at the LHC involving 16 OO, 40 ArAr, 129 XeXe and 208 PbPb collisions. Using Trento+ v-USPhydro+DAB-MOD to make predictions, we find that the R AA tends towards unity when the system size is decreased, but nonetheless, in the most central collisions v 2 {2} is almost independent of the colliding system. Furthermore, these results are analyzed in light of path length and initial eccentricity variations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗