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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Kinetic isotope effect of proton-coupled electron transfer in a hydrogen bonded phenol—pyrrolidino[60]fullerene

Abstract Proton-coupled electron transfer (PCET) plays a central role in photosynthesis and potentially in solar-to-fuel systems. We report a spectroscopy study on a phenol—pyrrolidino[60]fullerene. Quenching of the singlet excited state from 1 ns to 250 ps is assigned to PCET. A H/D exchange study reveals a kinetic isotope effect (KIE) of 3.0, consistent with a concerted PCET mechanism.

Ravensbergen, Janneke↗
DOE OSTI2017

Two-dimensional van der Waals heterojunctions for functional materials and devices

Two-dimensional (2D) materials, such as graphene, phosphorene, graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and transition metal dichalcogenides (TMDs, e.g., MoS2), have already attracted extensive attention due to their outstanding properties and wide range of applications in electronic and optoelectronic devices. In particular, 2D van der Waals heterojunctions combining the electronic structures of such 2D materials have also been predicted theoretically and synthesized experimentally to expect more new properties (e.g., bandgap opening in graphene, semiconductor band alignment, charge transfer and new optical absorption) and potential applications (e.g., solar cells, field-effect transistors (FFTs), PN junctions, PN diodes and photodetectors) far beyond corresponding 2D materials. This review focuses on recent theoretical works about 2D van der Waals heterojunctions especially for functional materials and devices such as photovoltaic solar cells (phosphorene/MoS2 and edge-modified phosphorene nanoflake based heterojunctions), Schottky and Ohmic contacts (graphene/MoS2 based heterojunctions), PN junctions (graphene/g-ZnO based heterojunctions) and supercapacitors (graphene/h-BN based heterojunctions). These theoretical simulations and designs of 2D van der Waals heterojunctions provide a promising direction for high-performance electronic and optoelectronic devices in experiments.

Hu, Wei↗
DOE OSTI2015

Synthesis of Ag{sub 9}(SiO{sub 4}){sub 2}NO{sub 3} through a reactive flux method and its visible-light photocatalytic performances

Ag{sub 9}(SiO{sub 4}){sub 2}NO{sub 3} was prepared by a reactive flux method. The structures, morphologies, and light absorption properties were investigated. Owing to the polar crystal structure, an internal electric field can be formed inside the material, which can facilitate the photogenerated charge separation during the photocatalytic process. Based on both the wide light absorption spectra and high charge separation efficiency originated from the polarized internal electric field, Ag{sub 9}(SiO{sub 4}){sub 2}NO{sub 3} exhibit higher efficiency over Ag{sub 3}PO{sub 4} during the degradation of organic dyes under visible light irradiation, which is expected to be a potential material for solar energy harvest and conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale

Two conformational polymorphs of a donor–bridge–acceptor (D-B-A) dyad, p-(CH 3 ) 2 N-C 6 H 4 -(CH 2 ) 2 -(1-pyrenyl)/PyCHDMA, were studied, where the electron donor (D) moiety p-(CH 3 ) 2 N-C 6 H 4 /DMA is connected through a bridging group (B), –CH 2 –CH 2 –, to the electron acceptor (A) moiety pyrene. Though molecular dyads like PyCHDMA have the potential to change solar energy into electrical current through the process of photoinduced intramolecular charge transfer (ICT), the major challenge is the real-time investigation of the photoinduced ICT process in crystals, necessary to design solid-state optoelectronic materials. The time-correlated single photon counting (TCSPC) measurements with the single crystals showed that the ICT state lifetime of the thermodynamic form, PyCHDMA1 (pyrene and DMA: axial), is ~3 ns, whereas, for the kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is ~7 ns, while photoexcited with 375 nm radiation. The polymorphic crystals were photo-excited and subsequently probed with a pink Laue x-ray beam in time-resolved x-ray diffraction (TRXRD) measurements. The TRXRD results suggest that in the ICT state, due to electron transfer from the tertiary N-atom in DMA moiety to the bridging group and pyrene moiety, a decreased repulsion between the lone-pair and the bond-pair at N-atom induces planarity in the C–N–(CH 3 ) 2 moiety, in both polymorphs. The Natural Bond Orbital calculations and partial atomic charge analysis by Hirshfeld partitioning also corroborated the same. Although the interfragment charge transfer (IFCT) analysis using the TDDFT results showed that for the charge transfer excitation in both conformers, the electrons were transferred from the DMA moiety to mostly the pyrene moiety, the bridging group has little role to play in that.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

DFT simulation of conductivity of the p-type doped and charge-injected cis-polyacetylene

Semiconducting conjugated polymers (CPs) have shown great potential in organic solar cells and organic field-effect transistors (OFETs), due to their tunable electronic and optical properties. In this study, we compare computational predictions of electronic and optical properties of ensembles of cis-polyacetylene (cis-PA) multiple oligomers in two different forms (a) undoped cis-PA and (b) cis-PA doped by phosphorous fluoride (PF¯ 6 ) via density functional theory (DFT) with hybrid functionals. The comparison of undoped cis-PA under the constraint of injected charge carrier and cis-PA doped by PF¯ 6 shows that either doping or injection provides very similar features in electronic structure and optical properties. Doped and injected are similar to each other and different from the pristine, undoped PA. Computed results also indicate that the injection of charge carriers and adding p-type doping into the semiconducting CP model both greatly affect the conductivity. Furthermore, these observations provide a better understanding and practical use of the properties of polyacetylene films for flexible electronic applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Transmission spectroscopy of the hot Jupiter WASP-12b from 0.7 to 5 μm

Since the first report of a potentially non-solar carbon-to-oxygen ratio (C/O) in its dayside atmosphere, the highly irradiated exoplanet WASP-12b has been under intense scrutiny and the subject of many follow-up observations. Additionally, the recent discovery of stellar binary companions ∼1'' from WASP-12 has obfuscated interpretation of the observational data. Here we present new ground-based multi-object transmission-spectroscopy observations of WASP-12b that we acquired over two consecutive nights in the red optical with Gemini-N/GMOS. After correcting for the influence of WASP-12's stellar companions, we find that these data rule out a cloud-free H{sub 2} atmosphere with no additional opacity sources. We detect features in the transmission spectrum that may be attributed to metal oxides (such as TiO and VO) for an O-rich atmosphere or to metal hydrides (such as TiH) for a C-rich atmosphere. We also reanalyzed NIR transit-spectroscopy observations of WASP-12b from HST/WFC3 and broadband transit photometry from Warm Spitzer. We attribute the broad spectral features in the WFC3 data to either H{sub 2}O or CH{sub 4} and HCN for an O-rich or C-rich atmosphere, respectively. The Spitzer data suggest shallower transit depths than the models predict at infrared wavelengths, albeit at low statistical significance. A multi-instrument, broad-wavelength analysis of WASP-12b suggests that the transmission spectrum is well approximated by a simple Rayleigh scattering model with a planet terminator temperature of 1870 ± 130 K. We conclude that additional high-precision data and isolated spectroscopic measurements of the companion stars are required to place definitive constraints on the composition of WASP-12b's atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Can star cluster environment affect dust input from massive AGB stars?

We examine the fraction of massive asymptotic giant branch (AGB) stars remaining bound in their parent star clusters (SCs) and the effect of irradiation of these stars by an intracluster ultraviolet (UV) field. We employ a set of N-body models of dynamical evolution of SCs rotating in a galactic potential at the solar galactocentric radius. The cluster models are combined with stellar evolution formulae, a library of stellar spectra, and simple models for SiO photodissociation in the circumstellar environment (CSE). The initial stellar masses of clusters are varied from 50M{sub ⊙} to 10{sup 5}M{sub ⊙}. Results derived for individual clusters are combined using a mass distribution function for young SCs. We find that about 30% of massive AGB stars initially born in clusters become members of the field population, while the rest evolve in SCs. They are irradiated by strong intracluster UV radiation, resulting in the decrease of the photodissociation radius of SiO molecules, in many stars down to the dust formation zone. In the absence of dust shielding, the UV photons penetrate in the CSE deeper than 10R{sub ∗} in 64% and deeper than 2R{sub ∗} in 42% of all massive AGB stars. If this suppresses subsequent dust formation, the current injection rate of silicate dust from AGB stars in the local Galaxy decreases from 2.2×10{sup −4}M{sub ⊙} pc{sup −2} Gyr{sup −1} to 1.8×10{sup −4}M{sub ⊙} pc{sup −2} Gyr{sup −1} at most. A lower revised value of 40% for the expected fraction of presolar silicate grains from massive AGB stars is still too high to explain the non-detection of these grains in meteorites.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Numerical investigations of potential systematic uncertainties in iron opacity measurements at solar interior temperatures

Iron opacity calculations presently disagree with measurements at an electron temperature of ~180–195 eV and an electron density of (2–4)×10 22 cm –3 , conditions similar to those at the base of the solar convection zone. The measurements use x rays to volumetrically heat a thin iron sample that is tamped with low-Z materials. The opacity is inferred from spectrally resolved x-ray transmission measurements. Plasma self-emission, tamper attenuation, and temporal and spatial gradients can all potentially cause systematic errors in the measured opacity spectra. In this article we quantitatively evaluate these potential errors with numerical investigations. The analysis exploits computer simulations that were previously found to reproduce the experimentally measured plasma conditions. The simulations, combined with a spectral synthesis model, enable evaluations of individual and combined potential errors in order to estimate their potential effects on the opacity measurement. Lastly, the results show that the errors considered here do not account for the previously observed model-data discrepancies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantitative Prediction of Perovskite Stability Using Accelerated Testing and Machine Learning

PV technologies based on hybrid perovskites offer the potential for reducing solar cell costs, but they are particularly vulnerable to degradation by environmental factors such as moisture, oxygen, and illumination. Commercialization will require not only stable materials and device architectures but also accelerated testing protocols and models that can predict degradation from the accelerated testing data. Here, we report results from in situ photoluminescence (PL) and photoconductivity (PC) measurements during perovskite degradation with simultaneous optical transmittance (Tr) measurements or reflected dark field (DF) imaging. From PL, PC, Tr, and DF, we determine (respectively) the steady-state quasi-Fermi level splitting, the mean effective carrier diffusion length, the extent of conversion of perovskite to higher bandgap degradation products, and the extent of scattering from domains with different orientation or composition, all as a function of time during degradation. Simultaneous measurement of PL-PC-Tr or PL-PC-DF on perovskite absorbers in an environmental chamber over a wide range of humidity, oxygen, temperature, and illumination levels yields a rich data set. We use machine learning to develop a model that accurately predicts (within 10%) the time for the diffusion length to decrease to 85% of its initial value. The model takes the environmental conditions and the first few measurements from the PL-PC-Tr or PL-PC-DF experiment as input. Thus, the model provides a framework to interpret the results of accelerated testing of absorber materials. One of the dominant features in the model of degradation for CH 3 NH 3 PbI 3 is the initial rate at which transmittance increase. For devices with opaque contacts, the pixel-averaged rate of change of the intensity in dark-field images can be used in place of transmittance. Results are also presented on full PV devices with in-situ current-voltage (JV) measurements. Here, the data from simultaneous PL-DF-JV under environmental stresses reveal intimate connection between degradation and shunts and provide a framework to extend accelerated testing to devices. Further, the presentation reveals underlying universal behavior in degradation pathways over a broad range of environmental stresses and perovskite compositions.

14 SOLAR ENERGY↗
DOE OSTI2018

Enhancing ferroelectric photovoltaic effect by polar order engineering

Ferroelectric materials for photovoltaics have sparked great interest because of their switchable photoelectric responses and above-bandgap photovoltages that violate conventional photovoltaic theory. However, their relatively low photocurrent and power conversion efficiency limit their potential application in solar cells. To improve performance, conventional strategies focus mainly on narrowing the bandgap to better match the solar spectrum, leaving the fundamental connection between polar order and photovoltaic effect largely overlooked. We report large photovoltaic enhancement by A-site substitutions in a model ferroelectric photovoltaic material, BiFeO 3 . As revealed by optical measurements and supported by theoretical calculations, the enhancement is accompanied by the chemically driven rotational instability of the polarization, which, in turn, affects the charge transfer at the band edges and drives a direct-to-indirect bandgap transition, highlighting the strong coupling between polarization, lattice, and orbital order parameters in ferroelectrics. In conclusion, polar order engineering thus provides an additional degree of freedom to further boost photovoltaic efficiency in ferroelectrics and related materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Faster Than You Think: Renewable Energy and Developing Countries

Since 2007, large and unexpected declines in generation costs for renewable energy systems, particularly solar but also wind, combined with policy measures designed to limit greenhouse gas emissions, have created a paradigm shift in energy systems. Variable renewable energy now dominates total investment in electricity power generation systems. This dominance of variable renewable energy in investment has thrust the systems integration task of matching electricity supply with demand to center stage, presenting new challenges for energy policy and planning as well as for the institutional organization of power systems. Despite these challenges, there is ample reason to believe that variable renewables will attain very high levels of penetration into energy systems, particularly in regions well endowed with solar and wind potential. Similar to their success with mobile phone telephony, many developing countries have a significant opportunity to leapfrog directly to more advanced energy technologies that are low cost, reliable, environmentally more benign, and well suited to serving dispersed rural populations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Power Distribution Designing For Resilience Application

The number of power outages have been on the rise as extreme weather patterns have been occurring more frequently due to climate change. These outages have an economic impact in the billions of dollar. The modernization of the power grid and adoption of high penetration of distributed generation such as wind and solar have the potential to reduce the number and length of time of these power outages. However, planners and operators need a way to value the resilience the distributed assets provide to the grid. PowDDeR is a tool that allows them to evaluate the resilience each asset provides as well as how they provide resilience over the connected network.

Phillips, TylerB↗
DOE OSTI2019

Surface Solar Irradiance in Continental Shallow Cumulus Fields: Observations and Large-Eddy Simulation

This study examines shallow cumulus cloud fields and their surface shortwave radiative effects using large-eddy simulation (LES) along with observations across multiple days at the Atmospheric Radiation Measurement Southern Great Plains atmospheric observatory. Pronounced differences are found between probability density functions (PDFs) of downwelling surface solar irradiance derived from observations and LES one-dimensional (1D) online radiation calculations. The shape of the observed PDF is bimodal, which is only reproduced by offline three-dimensional (3D) radiative transfer calculations, demonstrating PDF bimodality as a 3D radiative signature of continental shallow cumuli. Local differences between 3D and 1D radiative transfer calculations of downwelling surface solar irradiance are, on average, larger than 150 W m -2 on one afternoon. The differences are substantially reduced when spatially averaged over the LES domain and temporally averaged over the diurnal cycle, but systematic 3D biases ranging from 2 to 8 W m -2 persist across different days. Covariations between the domain-averaged surface irradiance, framed as a surface cloud radiative effect, and the simulated cloud fraction are found to follow a consistent diurnal relationship, often exhibiting hysteresis. In contrast, observations show highly variable behavior. By subsampling the LES domain, it is shown that this is due to the limited sampling density of inherently 3D observations. These findings help to define observational requirements for detecting such relationships, provide valuable insight for evaluating weather and climate models against surface observations as they push to ever higher resolutions, and have important implications for future assessments of solar renewable energy potential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Altering apparent optical properties with an array of semitransparent mesoscale structures

The ability to control and optimize interactions between light and matter has much utility in engineering design. A well-researched way to achieve optical property modulation is via the use of optical metamaterials, which feature sub-wavelength scale surface structures. In this work, an alternative approach for modulating optical properties is presented using a composite surface modified with a periodic array of semitransparent hemispherical shell mesoscale structures which are larger than the incident light wavelength. A ray-tracing simulation approach is used to predict the optical behavior for an arrayed surface. At oblique angles of incidence, significant increases and decreases in apparent absorptance are achieved via the use of optically thick and thin shells, respectively. Additionally, a potential application to solar cells is described with optimal spectral behavior achieved via the use of semitransparent external structures.

Kucuktas, Onur A.↗
DOE OSTI2013

Sensitivity of Rooftop PV Projections in the SunShot Vision Study to Market Assumptions

The SunShot Vision Study explored the potential growth of solar markets if solar prices decreased by about 75% from 2010 to 2020. The SolarDS model was used to simulate rooftop PV demand for this study, based on several PV market assumptions--future electricity rates, customer access to financing, and others--in addition to the SunShot PV price projections. This paper finds that modeled PV demand is highly sensitive to several non-price market assumptions, particularly PV financing parameters.

14 SOLAR ENERGY↗
DOE OSTI2017

2017 Standard Scenarios Report: A U.S. Electricity Sector Outlook

The 2017 Standard Scenarios includes a suite of U.S. electricity sector scenarios. The report explores four power sector storylines, including the growth in natural gas and renewable energy, the relative competitiveness of wind and solar PV, the potential impact of low-cost battery storage, and the impact of nuclear lifetimes on the capacity expansion of the power sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Exploring the impact of the local environment on charge transfer states at molecular donor-acceptor heterojunctions

This program explored a broad range of charge transfer (CT) states in organic solar cells with the goal of understanding how molecular energetics, structure, and morphology influence CT state energy and dynamics, and how this in turn influences solar cell performance. We identified new types of delocalized CT states at ordered molecular heterojunctions, determined the factors that dictate CT state energetic disorder in bulk heterojunctions, determined that hot CT state dissociation is negligible for most systems, that the occupation of CT states is generally non-thermal in disordered heterojunctions, and that quasi-equilibrium generally does not hold in organic solar cells. These findings allowed us to demonstrate the lowest loss in potential of any organic solar cell to date and provide valuable guidance for designing higher efficiency organic solar cells in the future.

14 SOLAR ENERGY↗
DOE OSTI2024

Prefeasibility Analysis of Behind-the-Meter Distributed Energy Resources in Highland Park, MI: Highland Park Pathways to Power [Slides]

Through the Communities LEAP (Local Energy Action Program) Pilot, the National Renewable Energy Laboratory (NREL) engaged the Highland Park Stakeholder Coalition to scope four technical assistance work areas to address their energy needs and goals. This slide deck addresses the highlighted tasks under work area "B" related to policy analysis, due diligence, and case studies for removing barriers and providing best practices for local clean energy development. NREL used the REopt platform to evaluate the techno-economic potential of adding solar PV, electric storage, and/or diesel generators at several locations in Highland Park, Michigan: a typical residential and commercial building in Highland Park, the Earnest T. Ford Recreation Center, and the Parker Village Microgrid. The analysis goals focused on the ability of solar PV, electric storage, and/or diesel generators to reduce electricity costs and improve site resilience.

24 POWER TRANSMISSION AND DISTRIBUTION↗