Quasiparticle band structure and excitonic optical response in V 2 O 5 bulk and monolayer
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Garcia, Claudio (ORCID:0009000077503536)↗
SEARCH · Engineering Papers
Results for “Energy gap”
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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Spatially-Explicit Prediction of Capacity Density Advances Geographic Characterization of Wind Power Technical Potential
Mounting interest in ambitious clean energy goals is exposing critical gaps in our understanding of onshore wind power potential. Conventional approaches to evaluating wind power technical potential at the national scale rely on coarse geographic representations of land area requirements for wind power. These methods overlook sizable spatial variation in real-world capacity densities (i.e., nameplate power capacity per unit area) and assume that potential installation densities are uniform across space. Here, we propose a data-driven approach to overcome persistent challenges in characterizing localized deployment potentials over broad extents. We use machine learning to develop predictive relationships between observed capacity densities and geospatial variables. The model is validated against a comprehensive data set of United States (U.S.) wind facilities and subjected to interrogation techniques to reveal that key explanatory features behind geographic variation of capacity density are related to wind resource as well as urban accessibility and forest cover. We demonstrate application of the model by producing a high-resolution (2 km × 2 km) national map of capacity density for use in technical potential assessments for the United States. Our findings illustrate that this methodology offers meaningful improvements in the characterization of spatial aspects of technical potential, which are increasingly critical to draw reliable and actionable planning and research insights from renewable energy scenarios.
17 WIND ENERGY↗
Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics
Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy. The simulations show that Cu–Zn disorder, associated with antisite defect clusters [Cu Zn +Zn Cu ], is a significant source of band tailing in kesterites, as evidenced by the much larger Urbach energy in disordered than ordered kesterites. Cu–Zn disorder gives rise to new sulfur-centered coordination polyhedra, increases structural inhomogeneity, changes electrostatic potential at sulfur centers, and shifts the S(3p) orbital energy. Differences in the S(3p)/Cu(3d) and S(3p)/Sn(5s) hybridization strengths and the S(3p) orbital energy shift reduce the band gap by 0.37 eV. Furthermore, Cu–Zn disorder enhances vibrational motion of sulfur anions and surrounding cations, increasing band gap fluctuations by 15 meV. The stronger electron–phonon interactions reduce charge carrier lifetimes and limit the kesterite solar cell efficiency. Partial substitution of Zn with Cd facilitates structural ordering and significantly suppresses band tailing, particularly in disordered systems. The improvement can be attributed to the larger atomic radius and mass of Cd, which weakens bonding around the anion, suppresses S-related vibrations within the covalent tetrahedra, and reduces nonadiabatic coupling, thereby increasing charge carrier lifetimes. The reported results establish the key influence of cation disorder on band tailing and reduced charge carrier lifetimes in kesterites and highlight cation disorder engineering as a strategy to achieve high-efficiency kesterite solar cells.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Proton Radiation Tolerance of Wide and Narrow Band Gap Perovskite Solar Cells
Two different single junction mixed organic-inorganic halide perovskite solar cells (PSCs) were assessed for their tolerance to high energy proton radiation. Both the narrow band gap mixed tin-lead iodide and wide band gap lead iodide-bromide show remarkable tolerance for fluences up to 1x10 11 p/cm 2 . Both materials show a retention of open circuit voltage and decrease in dark current densities indicating minimal effect on SRH recombination that typically plagues traditional III-V based solar cells. Additionally, a control device that was processed without the perovskite absorber layer showed better diode characteristics and lower dark current densities after proton irradiation. The tolerance of these perovskite as a class of materials is promising for multijunction tandem flexible photovoltaic devices.
perovskite↗
HydroForecast Long-term: Improving hydropower’s resilience to climate change through accurate climate-scale
With hydrologic patterns and water availability across the globe shifting due to climate change, advancements in hydrologic prediction systems can help significantly reduce the uncertainties that utilities and water supply entities have in their decision making. Understanding and estimating hydrology at the climate scale is critical for managing water resources under changing climate scenarios. This project focuses on integrating state-of-the-art neural network modeling with downscaled climate projections to deliver the reliable water supply projections decades into the future to meet an urgent need from hydropower operators and water utilities. In this Phase 1 DOE SBIR proposal, we developed and validated a theory-guided neural network model, HydroForecast Long-term, for climate-scale hydrology and implemented the model within existing HydroForecast infrastructure. HydroForecast Long-term combines the most accurate streamflow modeling system with a flexible and scalable data architecture to generate water supply projections out to the year 2100. This report illustrates that we have achieved our four objectives: 1) create a prototype of HydroForecast Long-term, building the neural network prediction model, 2) build an automated data input pipeline that processes large amounts of data from the latest global temperature and precipitation climate models; 3) benchmark the accuracy of the hydrologic model over the recent two decades over a large set of diverse basins, and 4) create a set of output visuals and summary metrics informed by customer feedback that connect the data to critical decision points. This work empowers water users to make data-informed decisions supporting a resilient, renewable-powered grid and water system. The results advance the Department of Energy’s mission by addressing critical gaps in water supply planning under climate change.
13 HYDRO ENERGY↗
Perovskite on Silicon Tandem Solar Cells
Since installing solar panels costs more than the panels themselves, it is critically important to improve the efficiency of the panels so that fewer panels need to be installed. More than 90% of all panels being manufactured are made with silicon solar cells. The most promising approach to reach 27% is to upgrade the panels by adding a second set of cells with a larger band gap that can harvest the higher energy photons in the visible spectrum and generate a higher voltage than silicon is capable of generating. Perovskite semiconductors are very promising for low-cost tandems because they have high band gaps, can be rapidly printed from solutions and have been used to make 25% efficient cells by themselves. If we show that it is possible to make stable tandems with 30% efficiency using materials that could be deposited at low cost and that the energy yield will not be compromised, then private companies would be able to raise the capital needed to manufacture this technology. The main metrics for this project are the power conversion efficiency of a lab-scale perovskite/silicon tandem and the ability to maintain a high power conversion efficiency in perovskite solar cells after accelerated operational stability testing under maximum power point at elevated temperature and 1 sun illumination. In short, this project demonstrates improvements to the perovskite absorber layer, contacts for the perovskite solar cell, and transparent oxide layers for window electrodes to achieve tandem efficiencies of 25% after one year and 27% after two years. By the end of the project, we identify strategies to further improve light management in the tandem devices and outline a pathway to reach 30%.In parallel, stability testing is conducted to evaluate said absorber and contact layers in the perovskite top cell, demonstrating 1000 hours of operation with less than 10% degradation at 1 sun. Our work on this project has made a leading impact on the development of perovskite/silicon tandems. The triple halide perovskite that we developed using iodide, bromide, and chloride and published in Science in March 2020 has received significant interest from other experts in the field at conferences. We took a silicon bottom cell with 21% efficiency, a technology that is responsible for a $30 billion market, and improved it by 30% relative. In addition, we have demonstrated impressive stability of our perovskite semitransparent top cells used in the tandems, showing for the first time packaged devices that pass a variety of IEC stability tests including damp heat, temperature cycling, and UV exposure tests.
14 SOLAR ENERGY↗
Controlling Factors of Chorus Spectral Gaps
Abstract The present study compares a single‐band chorus wave against a banded chorus wave observed by Van Allen Probes at adjacent times, and demonstrates that the single‐band chorus wave is associated with an anisotropic electron population over a broad energy range, while the banded chorus wave is accompanied by an electron phase space density plateau and an electron anisotropy reduction around Landau resonant energies. We further compare banded chorus waves with different spectral gap widths, and show that a wider spectral gap is associated with electron isotropization extending to higher energies with respect to the equatorial Landau resonant energy. We suggest that early generated chorus waves isotropize electrons via Landau resonant acceleration, and the waves that propagate to higher latitudes isotropize electrons at higher energies. The isotropization extending to higher energies leads to a larger spectral gap of new chorus waves after electrons bounce back to the equator.
Li, Jinxing↗
Single-neutron adding on $^{34}$S
For this work, single-neutron adding data was collected in order to determine the distribution of the single-neutron strength of the 0ƒ 7/2 , 1p 3/2 , 1p 1/2 and 0ƒ 5/2 orbitals outside of Z = 16, N = 18, 34 S. The 34 S(d,p) 35 S reaction has been measured at 8 MeV/u to investigate cross sections to excited states in 35 S. Outgoing proton yields and momenta were analyzed by the Super-Enge Split-Pole Spectrograph in conjunction with the CeBrA demonstrator located at the John D. Fox Laboratory at Florida State University. Angular distributions were compared with Distorted Wave Born Approximation calculations in order to extract single-neutron spectroscopic overlaps. Spectroscopic overlaps and strengths were determined for states in S up through 6 MeV in excitation energy. Each orbital was observed to have fragmented strength where a single level carried the majority. The single-neutron centroids of the 0ƒ 7/2 , 1p 3/2 , 1p 1/2 and 0ƒ 5/2 orbitals were determined to be 2360$^{+90}_{-40}$ keV, 3280$^{+80}_{-50}$ keV, 4780$^{+60}_{-40}$ keV, and ≳7500 keV, respectively. A previous discrepancy in the literature with respect to the distribution of the neutron 1p 1/2 strength was resolved. The integration of the normalized spectroscopic strengths, up to 5.1 MeV in excitation energy, revealed fully-vacant occupancies for the 0ƒ 7/2 , 1p 3/2 , and 1p 1/2 orbitals, as expected. The spacing in the single-neutron energies highlighted a reduction in the traditional N = 28 shell-gap, relative to both the 1p spin-orbit energy difference (N = 32) and the lower limit on the N = 34 shell spacing.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Insights from PPL's DERMS Implementation
PPL Electric Utilities’ Keystone Solar Future Project (KSFP) is part of the U.S. Department of Energy’s Office of Energy Efficiency and Renewables, Energy Enabling Extreme Real-time Grid Integration of Solar Energy (ENERGISE) grant. The three-year project, beginning in October, 2017, funded an innovative pilot program to develop and evaluate a technology platform and framework for managing high levels of distributed energy resources (DER), and improving future DER interconnection. The KSFP aimed to bridge gaps between existing and future technology, including Distributed Energy Resource Management Systems (DERMS), by monitoring, managing, and optimizing a system with high penetration of solar and other DER. Specifically, the project worked to make Demand Management Systems (DMS) applications, devices, and real-time communications technology DER-aware to allow for advanced applications for utility operations. Here, by installing and implementing a DERMS, project designers transformed how DERs interact with PPL’s distribution system, offering learnings and results worth sharing industry-wide.
Leader, Jared↗
GMLC Survey of Distributed Energy Resource Interconnection and Interoperability Standards
This document reports on the Grid Modernization Laboratory Consortium effort to identify gaps in standards for the interconnection and interoperability of distributed energy resources (DERs). The project extended a 3-year period from 2017 to 2019. Under the work plan, the team identified standards and test procedures related to interconnection and interoperability, grouped under the broad headings of their primary applicable technology domain: automotive, responsive loads, photovoltaic inverters, inverter-based energy storage, machine-based DERs, and microgrids. The team then conducted a gap analysis by comparing the current standards to the expected future requirements needed for specific grid services. Overall, gaps could be any activity needed to harmonize requirements among standards development organizations, minimize conflicting requirements among technology domains, or streamline conformance test procedures.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Effects of intrinsic and atmospherically induced defects in narrow bandgap (FASnI 3 ) x (MAPbI 3 ) 1- x perovskite films and solar cells
Narrow band gap mixed tin (Sn) + lead (Pb) perovskites are vital as the bottom sub-cell absorber in high efficiency all-perovskite polycrystalline tandem solar cells. Here, we report on the impact of mixed cation composition and atmospheric exposure of perovskite films on sub-gap absorption in films and performance of solar cells based on narrow band gap mixed formamidinium (FA) + methylammonium (MA) and Sn+Pb halide perovskites, (FASnI 3 ) x (MAPbI 3 ) 1- x . Structural and optical properties of 0.3 ≤ x ≤ 0.8 (FASnI 3 ) x (MAPbI 3 ) 1- x perovskite thin film absorbers with band gaps ranging from 1.25 ( x = 0.6) to 1.34 eV (x = 0.3) are probed with and without atmospheric exposure. Urbach energy, which quantifies the amount of sub-gap absorption, is tracked for pristine perovskite films as a function of composition, with x = 0.6 and 0.3 demonstrating the lowest and highest Urbach energies of 23 and 36 meV, respectively. Films with x = 0.5 and 0.6 compositions show less degradation upon atmospheric exposure than higher or lower Sn-content films having greater sub-gap absorption. The corresponding solar cells based on the x = 0.6 absorber show the highest device performance. Despite having a low Urbach energy, higher Sn-content solar cells show reduced device performances as the amount of degradation via oxidation is the most substantial.
14 SOLAR ENERGY↗
Boron Phosphide Films by Reactive Sputtering: Searching for a P‐Type Transparent Conductor
Abstract With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p‐type transparent conductor. This work reports on reactive sputtering of amorphous BP films, their partial crystallization in a P‐containing annealing atmosphere, and extrinsic doping by C and Si. The highest hole concentration to date for p‐type BP (5 × 10 20 cm −3 ) is achieved using C doping under B‐rich conditions. Furthermore, bipolar doping is confirmed to be feasible in BP. An anneal temperature of at least 1000 °C is necessary for crystallization and dopant activation. Hole mobilities are low and indirect optical transitions are stronger than that predicted by theory. Low crystalline quality probably plays a role in both cases. High figures of merit for transparent conductors might be achievable in extrinsically doped BP films with improved crystalline quality.
36 MATERIALS SCIENCE↗
Non-standard interactions in SMEFT confronted with terrestrial neutrino experiments
The Standard Model Effective Field Theory (SMEFT) provides a systematic and model-independent framework to study neutrino non-standard interactions (NSIs). We study the constraining power of the on-going neutrino oscillation experiments T2K, NO ν A, Daya Bay, Double Chooz and RENO in the SMEFT framework. A full consideration of matching is provided between different effective field theories and the renormalization group running at different scales, filling the gap between the low-energy neutrino oscillation experiments and SMEFT at the UV scale. We first illustrate our method with a top- down approach in a simplified scalar leptoquark model, showing more stringent constraints from the neutrino oscillation experiments compared to collider studies. We then provide a bottom-up study on individual dimension-6 SMEFT operators and find NSIs in neutrino experiments already sensitive to new physics at ~20 TeV when the Wilson coefficients are fixed at unity. We also investigate the correlation among multiple operators at the UV scale and find it could change the constraints on SMEFT operators by several orders of magnitude compared with when only one operator is considered. Furthermore, we find that accelerator and reactor neutrino experiments are sensitive to different SMEFT operators, which highlights the complementarity of the two experiment types.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Development of a Benchmark Eddy Flux Evapotranspiration Dataset for Evaluation of Satellite-Driven Evapotranspiration Models Over the CONUS
A large sample of ground-based evapotranspiration (ET) measurements made in the United States, primarily from eddy covariance systems, were post-processed to produce a benchmark ET dataset. The dataset was produced primarily to support the intercomparison and evaluation of the OpenET satellite-based remote sensing ET (RSET) models and could also be used to evaluate ET data from other models and approaches. OpenET is a web-based service that makes field-delineated and pixel-level ET estimates from well-established RSET models readily available to water managers, agricultural producers, and the public. The benchmark dataset is composed of flux and meteorological data from a variety of providers covering native vegetation and agricultural settings. Flux footprint predictions were developed for each station and included static flux footprints developed based on average wind direction and speed, as well as dynamic hourly footprints that were generated with a physically based model of upwind source area. The two footprint prediction methods were rigorously compared to evaluate their relative spatial coverage. Data from all sources were post-processed in a consistent and reproducible manner including data handling, gap-filling, temporal aggregation, and energy balance closure correction. The resulting dataset included 243,048 daily and 5,284 monthly ET values from 194 stations, with all data falling between 1995 and 2021. We assessed average daily energy imbalance using 172 flux sites with a total of 193,021 days of data, finding that overall turbulent fluxes were understated by about 12% on average relative to available energy. Multiple linear regression analyses indicated that daily average latent energy flux may be typically understated slightly more than sensible heat flux. This dataset was developed to provide a consistent reference to support evaluation of RSET data being developed for a wide range of applications related to water accounting and water resources management at field to watershed scales.
54 ENVIRONMENTAL SCIENCES↗
Oxidation Temperature-Dependent Electrochemical Doping of WO 3 Deposited via Atomic Layer Deposition
Silicon-based photoelectrochemical devices show promise for the performance of light-driven CO 2 reduction but suffer from instability under photoelectrochemical conditions relevant to CO 2 reduction. Coating silicon electrodes with thin layers of metal oxides has shown promise to passivate unstable silicon surfaces, and many different metal oxides can be deposited on silicon using various techniques. In this study, we investigate the fundamental photoelectrochemical performance of WO 3 -coated silicon photoelectrodes, which were generated by oxidation of W-metal films deposited via atomic layer deposition on both degenerately doped (nSi + ) and low-doped (pSi) silicon. Two different oxidation temperatures were investigated (400 and 600 °C), and it was found that the monoclinic phase of WO 3 predominates at both temperatures but that more grain boundaries are present in the 600 °C film. From X-ray photoelectron spectroscopy, the stoichiometry of both films was found to be 1:3 W:O, and low electron energy loss experiments indicate band gaps of 3.0 and 3.1 eV for 400 and 600 °C films, respectively. Cyclic voltammetry experiments showed that the electron transfer kinetics increased after continued redox cycling, particularly for the material produced at 400 °C. X-ray photoelectron spectra suggest that the observed increase in electrode conductivity is due to the formation of oxygen vacancies in the film. Electrochemical impedance spectroscopy indicated that charge transport through the films was impacted by the grain boundaries that formed during oxidation of the film. Photoelectrochemical studies on pSi/WO 3 electrodes were highly variable, only producing a photocurrent and photovoltage with some samples. Our best sample, formed at 400 °C, produced a photovoltage of 180 mV, which is lower than what has previously been reported for WO 3 -coated silicon (500 mV). We hypothesize that the variability in photoelectrochemical experiments arose from a roughened WSiO x interface that is generated during film preparation. WO 3 shows promise as a metal oxide coating for silicon, but our results suggest that formation of a high-quality interface between Si and WO 3 is vital for best performance.
Charge transfer↗
Unconventional gapping behaviour in a kagome superconductor
Determining the types of superconducting order in quantum materials is a challenge. This is especially true when several degrees of freedom contribute to the fermiology and when superconductivity competes with other symmetry-breaking orders. One example is the kagome-lattice superconductor CsV 3 Sb 5 , in which multiband superconductivity coexists with a charge order that substantially reduces the space group symmetries of the compound. Here we demonstrate the presence of two superconducting regimes in CsV 3 Sb 5 that are characterized by distinct transport and thermodynamic properties. Our results reveal a substantial quasiparticle weight in a high-temperature regime. At lower temperatures, this weight is removed through the formation of a second gap. We argue that the band with a gap opening at lower temperatures continues to host low-energy quasiparticles, possibly due to the nodal structure of the gap. Taken together, our results present evidence for band-selective superconductivity with uncoupled superconducting gaps.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Degradation of Phonons in Disordered Moiré Superlattices
The elastic collective modes of a moiré superlattice arise not from vibrations of a rigid crystal but from the relative displacement between the constituent layers. Despite their similarity to acoustic phonons, these modes, called phasons, are not protected by any conservation law. Furthermore, we show that disorder in the relative orientation between the layers and thermal fluctuations associated with their sliding motion degrade the propagation of sound in the moiré superlattice. Specifically, the phason modes become overdamped at low energies and acquire a finite gap, which displays a universal dependence on the twist-angle variance. Thus, twist-angle inhomogeneity is manifested not only in the non-interacting electronic structure of moiré systems, but also in their phonon-like modes. More broadly, our results have important implications for the electronic properties of twisted moiré systems that are sensitive to the electron-phonon coupling.
2-dimensional systems↗
In situ x-ray photoelectron spectroscopy analysis of electrochemical interfaces in battery: Recent advances and remaining challenges
An in-depth understanding of charge transfer processes at the electrochemical interfaces is a critical knowledge gap impeding the design of energy storage materials. X-ray photoelectron spectroscopy plays an important role in analyzing electronic structures of heterogeneous interfaces, such as electrode-electrolyte interphases. Correspondingly, ex situ studies based on postmortem analysis of electrode materials using x-ray techniques are widely reported in the literature but often fail to capture intermediate and transient species, which are critical for a predictive understanding of the charge transfer process. The lack of extensive in situ/operando x-ray analysis of buried interfaces in energy storage systems can be mainly attributed to technical limitations, such as the requirement of high vacuum conditions. However, in the past decade, considerable efforts have been devoted to overcoming these technical barriers and enable investigation of the solid/solid and solid/liquid interfaces. This review catalogs some of the recent progresses and new experimental designs in the application of in situ and operando x-ray photoelectron spectroscopy toward characterizing interfacial processes and emergent properties, which can help build the design strategy for advanced batteries. The remaining challenges and future research directions are also discussed, as potential paths forward in this field.
Wi, Sungun↗