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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Influence of the electrode gap separation on the pseudospark-sourced electron beam generation

Pseudospark-sourced electron beam is a self-focused intense electron beam which can propagate without any external focusing magnetic field. This electron beam can drive a beam-wave interaction directly or after being post-accelerated. It is especially suitable for terahertz radiation generation due to the ability of a pseudospark discharge to produce small size in the micron range and very high current density and bright electron beams. In this paper, a single-gap pseudospark discharge chamber has been built and tested with several electrode gap separations to explore the dependence of the pseudospark-sourced electron beam current on the discharge voltage and the electrode gap separation. Experimental results show that the beam pulses have similar pulse width and delay time from the distinct drop of the applied voltage for smaller electrode gap separations but longer delay time for the largest gap separation used in the experiment. It has been found that the electron beam only starts to occur when the charging voltage is above a certain value, which is defined as the starting voltage of the electron beam. The starting voltage is different for different electrode gap separations and decreases with increasing electrode gap separation in our pseudospark discharge configuration. The electron beam current increases with the increasing discharge voltage following two tendencies. Under the same discharge voltage, the configuration with the larger electrode gap separation will generate higher electron beam current. When the discharge voltage is higher than 10 kV, the beam current generated at the electrode gap separation of 17.0 mm, is much higher than that generated at smaller gap separations. The ionization of the neutral gas in the main gap is inferred to contribute more to the current increase with increasing electrode gap separation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Shock initiation of nano-Al/Teflon: High dynamic range pyrometry measurements

In this paper, laser-launched flyer plates (25 μm thick Cu) were used to impact-initiate reactive materials consisting of 40 nm Al particles embedded in Teflon AF polymer (Al/Teflon) on sapphire substrates at a stoichiometric concentration (2.3:1 Teflon:Al), as well as one-half and one-fourth that concentration. A high dynamic range emission spectrometer was used to time and spectrally resolve the emitted light and to determine graybody temperature histories with nanosecond time resolution. At 0.5 km s -1 , first light emission was observed from Teflon, but at 0.6 km s -1 , the emission from Al/Teflon became much more intense, so we assigned the impact threshold for Al/Teflon reactions to be 0.6 (±0.1) km s -1 . The flyer plates produced a 7 ns duration steady shock drive. Emission from shocked Al/Teflon above threshold consisted of two bursts. At the higher impact velocities, the first burst started 15 ns after impact, peaked at 25 ns, and persisted for 75 ns. The second burst started at a few hundred nanoseconds and lasted until 2 μs. The 15 ns start time was exactly the time the flyer plate velocity dropped to zero after impact with sapphire. The first burst was associated with shock-triggered reactions and the second, occurring at ambient pressure, was associated with combustion of leftover material that did not react during shock. The emission spectrum was found to be a good fit to a graybody at all times, allowing temperature histories to be extracted. At 25 ns, the temperature at 0.7 km s -1 and the one-fourth Al load was 3800 K. Those temperatures increased significantly with impact velocity, up to 4600 K, but did not increase as much with Al load. A steady combustion process at 2800 (±100) K was observed in the microsecond range. Finally, the minimal dependence on Al loading indicates that these peak temperatures arise primarily from Al nanoparticles reacting almost independently, since the presence of nearby heat sources had little influence on the peak temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

Photoelectron spectra of early 3 d -transition metal dioxide anions, Sc O 2 - , Ti O 2 - , V O 2 - , Cr O 2 - , and Mn O 2 - , are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory within the GW approximation using one-shot perturbative and eigenvalue self-consistent formalisms. Different levels of theory are compared with each other and with available photoelectron spectra. We show that one-shot GW with a PBE0 starting point ( G 0 W 0 @PBE0) consistently provides very good agreement for all experimentally measured binding energies (within 0.1 eV–0.2 eV or less). We attribute this to the success of PBE0 in mitigating self-interaction error and providing good quasiparticle wave functions, which renders a first-order perturbative GW correction effective. One-shot GW calculations with a Perdew–Burke–Ernzerhof (PBE) starting point do poorly in predicting electron removal energies by underbinding orbitals with typical errors near 1.5 eV. A higher exact exchange amount of 50% in the DFT starting point of one-shot GW does not provide very good agreement with experiment by overbinding orbitals with typical errors near 0.5 eV. While not as accurate as G 0 W 0 @PBE0, the G -only eigenvalue self-consistent GW scheme with W fixed to the PBE level provides a reasonably predictive level of theory (typical errors near 0.3 eV) to describe photoelectron spectra of these 3 d -transition metal dioxide anions. Adding eigenvalue self-consistency also in W , on the other hand, worsens the agreement with experiment overall. Overall, our findings on the performance of various GW methods are discussed in the context of our previous studies on other transition metal oxide molecular systems.

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

Impact of solvation on the GW quasiparticle spectra of molecules

First-principles calculations for electrochemistry require accurate treatment of both electronic structure and solvation. The perturbative GW approximation starting from density functional theory (DFT) calculations accurately models materials systems with varying dimensionality. Continuum solvation models enable efficient treatment of solvation effects in DFT calculations, but their applications with beyond-DFT electronic structure methods such as GW have been limited. Here, we introduce the frequency-dependent liquid polarizability from a nonlocal continuum solvation model in the screened Coulomb interaction of full-frequency GW calculations with a solvated DFT starting point. In this study, we show that the liquid screening contributions substantially reduce the HOMO–LUMO gap of molecules by 3–5 eV, while solvent effects on the DFT starting point negligibly impact the GW gap. The resulting framework facilitates the simultaneous electronic and solvation accuracy needed for first-principles electrochemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Regulators of early maize leaf development inferred from transcriptomes of laser capture microdissection (LCM)-isolated embryonic leaf cells

The superior photosynthetic efficiency of C 4 leaves over C 3 leaves is owing to their unique Kranz anatomy, in which the vein is surrounded by one layer of bundle sheath (BS) cells and one layer of mesophyll (M) cells. Kranz anatomy development starts from three contiguous ground meristem (GM) cells, but its regulators and underlying molecular mechanism are largely unknown. To identify the regulators, we obtained the transcriptomes of 11 maize embryonic leaf cell types from five stages of pre-Kranz cells starting from median GM cells and six stages of pre-M cells starting from undifferentiated cells. Principal component and clustering analyses of transcriptomic data revealed rapid pre-Kranz cell differentiation in the first two stages but slow differentiation in the last three stages, suggesting early Kranz cell fate determination. In contrast, pre-M cells exhibit a more prolonged transcriptional differentiation process. Differential gene expression and coexpression analyses identified gene coexpression modules, one of which included 3 auxin transporter and 18 transcription factor (TF) genes, including known regulators of Kranz anatomy and/or vascular development. In situ hybridization of 11 TF genes validated their expression in early Kranz development. We determined the binding motifs of 15 TFs, predicted TF target gene relationships among the 18 TF and 3 auxin transporter genes, and validated 67 predictions by electrophoresis mobility shift assay. From these data, we constructed a gene regulatory network for Kranz development. Our study sheds light on the regulation of early maize leaf development and provides candidate leaf development regulators for future study.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 1: Particulate and gaseous emissions

This study investigated how heat demand and fuel loading affect the emissions from outdoor wood-fired hydronic heaters by testing two such appliances using an integrated-duty cycle test method. This test included transient operating conditions, such as cold and hot-starts and modulation between 15 and 100% of maximum rated output. Emission values indicate transient operating conditions produce higher emissions than steady state operation. Cold starts resulted in elevated particulate matter emission factors for both appliances; in one case the particulate matter emission factor for this period was >3500 mg/MJ, which represented emissions 20 times the average value. Additionally, when heat demand was cycled—elevated CO emission factors were measured, with values >5000 mg/MJ for both appliances and more than 3 times the appliance averages, respectively. It follows that the appliance average particulate matter emission factors and CO emission factors were not representative of the actual EF values during these transient periods. In contrast, methane emission factors were relatively stable throughout all tested combustion conditions; however, they were much higher than oil-fired appliances are therefore should not be ignored. These findings demonstrate that wood-fired hydronic heater emissions during transient operating conditions can be significantly greater than emissions during steady-state test conditions, such as those used in typical certification tests. Consequently, certification test values for particulate matter and CO emission factors may significantly underestimate the actual emissions of these appliances when operated in a home. Use of integrated duty-cycle test protocols that capture cold-starts and reloading are better for representing in-use operations of wood-fired hydronic heaters and provide more realistic emissions and delivered efficiency measurements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 3: Optical properties of black and brown carbon emissions

Residential biomass combustion is a source of carbonaceous aerosol. Inefficient combustion, particularly of solid fuels produces large quantities of black and brown carbon (BC and BrC). These particle types are important as they have noted effects on climate forcing and human health. One method of measuring these quantities is by measurement of aerosol light-absorption and scattering, which can be performed using an aethalometer and nephelometer, respectively. These instruments are widely deployed in the study of ambient air and are frequently used in air quality modeling and source apportionment studies. In this study, we will describe (1) a method for measuring primary BC and BrC emissions from two residential log-fired wood hydronic heaters and (2) the BC and BrC emission from these devices over a wide range of operating conditions, such as cold-starts, warm-starts, four different levels of output ranging from 15% to 100% maximum rated output, and periods of repeated cycling. The range in flue-gas BC concentrations, measured using an aethalometer at the 880 nanometer (nm) wavelength, were between 5.09 × 10 2 and 2.24 × 10 4 micrograms per cubic meter (µg/m 3 ) while the scattering coefficient of the flue-gas, measured by a nephelometer at 880 nm, ranged between 2.20 × 10 3 and 8.56 × 10 5 inverse megameters (Mm –1 ). The BrC concentrations, measured using the 370 nm wavelength of an aethalometer, were between 9.10 × 10 1 and 3.56 × 10 4 µg/m 3 . The calculated Angstrom Absorption Exponent (AAE) of the flue-gas aerosol ranged between 1.54 and 3.63. Performing a comparison between the measured BC concentration and an external particulate matter (PM) concentration showed that overall BC makes up roughly a quarter of the PM emitted by either of the two appliances. Further for both appliances, the cold-start and the test phase immediately following it had the highest BC and BrC concentrations, the highest measured scattering coefficient, as well as a low AAE.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Formation of a compound flux rope by the merging of two filament channels, the associated dynamics, and its stability

We present observations of compound flux rope formation, which occurred on 2014 January 1, via merging of two nearby filament channels, the associated dynamics, and its stability using multiwavelength data. We also discuss the dynamics of cool and hot plasma moving along the newly formed compound flux rope. The merging started after the interaction between the southern leg of the northward filament and the northern leg of the southward filament at ≈01:21 UT and continued until a compound flux rope formed at ≈01:33 UT. During the merging, the cool filament plasma heated up and started to move along both sides of the compound flux rope, i.e., toward the north (≈265 km s{sup –1}) and south (≈118 km s{sup –1}) from the point of merging. After traveling a distance of ≈150 Mm toward the north, the plasma cooled down and started to return back to the south (≈14 km s{sup –1}) after ≈02:00 UT. The observations provide a clear example of compound flux rope formation via merging of two different flux ropes and the occurrence of a flare through tether cutting reconnection. However, the compound flux rope remained stable in the corona and had a confined eruption. The coronal magnetic field decay index measurements revealed that both the filaments and the compound flux rope axis lie within the stability domain (decay index <1.5), which may be the possible cause for their stability. The present study also deals with the relationship between the filament's chirality (sinistral) and the helicity (positive) of the surrounding flux rope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

HARD X-RAY EMISSION DURING FLARES AND PHOTOSPHERIC FIELD CHANGES

We study the correlation between abrupt permanent changes of magnetic field during X-class flares observed by the Global Oscillation Network Group and Helioseismic and Magnetic Imager instruments, and the hard X-ray (HXR) emission observed by RHESSI, to relate the photospheric field changes to the coronal restructuring and investigate the origin of the field changes. We find that spatially the early RHESSI emission corresponds well to locations of the strong field changes. The field changes occur predominantly in the regions of strong magnetic field near the polarity inversion line (PIL). The later RHESSI emission does not correspond to significant field changes as the flare footpoints are moving away from the PIL. Most of the field changes start before or around the start time of the detectable HXR signal, and they end at about the same time or later than the detectable HXR flare emission. Some of the field changes propagate with speed close to that of the HXR footpoint at a later phase of the flare. The propagation of the field changes often takes place after the strongest peak in the HXR signal when the footpoints start moving away from the PIL, i.e., the field changes follow the same trajectory as the HXR footpoint, but at an earlier time. Thus, the field changes and HXR emission are spatio-temporally related but not co-spatial nor simultaneous. We also find that in the strongest X-class flares the amplitudes of the field changes peak a few minutes earlier than the peak of the HXR signal. We briefly discuss this observed time delay in terms of the formation of current sheets during eruptions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

BIRTH LOCATIONS OF THE KEPLER CIRCUMBINARY PLANETS

The Kepler mission has discovered about a dozen circumbinary planetary systems, all containing planets on ∼1 AU orbits. We place bounds on the locations in the circumbinary protoplanetary disk, where these planets could have formed through collisional agglomeration starting from small (kilometer-sized or less) planetesimals. We first present a model of secular planetesimal dynamics that accounts for the (1) perturbation due to the eccentric precessing binary, as well as the (2) gravity and (3) gas drag from a precessing eccentric disk. Their simultaneous action leads to rich dynamics, with (multiple) secular resonances emerging in the disk. We derive analytic results for size-dependent planetesimal eccentricity and demonstrate the key role of the disk gravity for circumbinary dynamics. We then combine these results with a simple model for collisional outcomes and find that in systems like Kepler-16, planetesimal growth starting with 10–100 m planetesimals is possible outside a few AU. The exact location exterior to which this happens is sensitive to disk eccentricity, density, and precession rate, as well as to the size of the first generation of planetesimals. Strong perturbations from the binary in the inner part of the disk, combined with a secular resonance at a few AU, inhibit the growth of kilometer-sized planetesimals within 2–4 AU of the binary. In situ planetesimal growth in the Kepler circumbinary systems is possible only starting from large initial planetesimals (few-kilometer-sized even assuming favorable disk properties, i.e., low surface density)

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Experimental progress and future plans on spherical tokamak, QUEST

QUEST (Q-shu university experiment with steady state spherical tokamak) aims at effective plasma current start-up and stable maintenance of plasma discharge. To solve the inherent problems in a spherical tokamak (ST) arising from insufficient space for placing the inductive center solenoid, electron cyclotron current drive (ECCD) and transient coaxial helicity injection (T-CHI) are implemented as a non-inductive plasma start-up method in QUEST. Efficient ECCD assisted by energetic electrons could be achieved. By combining control of the wave injection angle and application of a negative toroidal electric field, the bulk electron temperature could be raised up to 1 keV due to selective wave power absorption in the bulk electrons. The plasma current of over 50 kA contained within the closed flux surface could be obtained with a floating single biased electrode placed on lower divertor plates for T-CHI. Long-pulse operations on QUEST are impeded frequently due to wall saturation and subsequent density runaway caused by fuel particle imbalance. Since 2014, a unique tool called the ‘hot wall’ has been implemented to overcome the imbalance. The hot wall has a capability to regulate its surface temperature using a heater and two water cooling channels. With the help of the hot wall, 6 h discharges were obtained in 2020. Cooling down of the surface of the hot wall was significantly effective in recovering the wall pumping and was useful to extend the pulse duration. Augmentation of the toroidal magnetic field, B T up to 0.5 T from 0.25 T and a continuous wave (CW) gyrotron of 28 GHz are planned for QUEST in the near future. As raising B T provides a fundamental resonance of electron cyclotron waves (ECWs) with 28 GHz, more effective plasma current start-up and heating will be performed. Long-pulse operations with higher plasma parameters are expected.

QUEST↗
DOE OSTI2020

Synthesis routes to eliminate oxide impurity segregation and their influence on intergrain connectivity in K-doped BaFe 2 As 2 polycrystalline bulks

The poor reproducibility of intergrain critical current density $J_c$ in Fe-based superconductors is often believed to result from uncontrolled grain boundary (GB) connectivity degraded by extrinsic factors such as the local or global impurity concentration or GB porosity or cracks. Earlier we found that Ba and K can appear as oxide impurities at GBs, along with GB-wetting FeAs. In this study, we evaluated how the sample preparation environment and purity of the starting materials influence the polycrystalline $J_c$ in K-doped BaFe 2 As 2 (Ba122) bulks. Using a high-performance glovebox, the oxygen and water levels were significantly reduced, eliminating traces of FeAs. We report oxide impurities and Ba (or K) segregation associated with oxygen in the starting materials were significantly reduced by using high purity starting materials. This combination essentially doubled the best $J_c$(4.2 K) values to 2.3 × 10 5 at self-field and 1.6 × 10 4 A cm –2 at 10 T and analytical scanning transmission electron microscopy showed no GB or O segregation in the best samples, but did show dark Z-contrast and distinct nanoscale porosity. Our work shows that an inert synthesis environment and high purity K and Ba do reduce current-blocking oxygen impurity and GB impurity phases, allowing deeper exploration of the role of extrinsic and intrinsic GB blocking effects in controlling the $J_c$ of polycrystalline Ba122.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Symmetron inflation

We define a new inflationary scenario in which inflation starts naturally after the Big Bang when the energy density drops below some critical value. As a model, we use recently proposed symmetron field whose effective potential depends on the energy density of the environment. At high densities, right after the Big Bang, the potential for the symmetron is trivial, and the field sits in equilibrium at the bottom of the potential. When the density drops below some critical value, the potential changes its shape into a symmetry breaking potential, and the field starts rolling down. This scenario does not require any special initial conditions for inflation to start. We also construct a concrete model with two fields, i.e. with symmetron as an inflaton and an additional scalar field which describes the matter content in the early universe. For the simplest coupling, the amplitude and shape of the power spectrum are the same as in the single field slow-roll inflation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

3D string theory and Umbral moonshine

Here, the simplest string theory compactifications to 3D with 16 supercharges—the heterotic string on T 7, and type II strings on $K3 \times T^3$ —are related by U-duality, and share a moduli space of vacua parametrized by $O(8, 24;{{\mathbb Z}}) ~\backslash ~O(8, 24)~ /~ (O(8) \times O(24))$ . One can think of this as the moduli space of even, self-dual 32-dimensional lattices with signature (8,24). At 24 special points in moduli space, the lattice splits as $\Gamma^{8, 0} \oplus \Gamma^{0, 24}$ . $\Gamma^{0, 24}$ can be the Leech lattice or any of 23 Niemeier lattices, while $\Gamma^{8, 0}$ is the E 8 root lattice. We show that starting from this observation, one can find a precise connection between the Umbral groups and type IIA string theory on K3. This may provide a natural physical starting point for understanding Mathieu and Umbral moonshine. The maximal unbroken subgroups of Umbral groups in 6D (or any other limit) are those obtained by starting at the associated Niemeier point and moving in moduli space while preserving the largest possible subgroup of the Umbral group. To illustrate the action of these symmetries on BPS states, we discuss the computation of certain protected four-derivative terms in the effective field theory, and recover facts about the spectrum and symmetry representations of 1/2-BPS states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Two RNA-binding motifs in eIF3 direct HCV IRES-dependent translation

The initiation of protein synthesis plays an essential regulatory role in human biology. At the center of the initiation pathway, the 13-subunit eukaryotic translation initiation factor 3 (eIF3) controls access of other initiation factors and mRNA to the ribosome by unknown mechanisms. Using electron microscopy (EM), bioinformatics and biochemical experiments, we identify two highly conserved RNA-binding motifs in eIF3 that direct translation initiation from the hepatitis C virus internal ribosome entry site (HCV IRES) RNA. Mutations in the RNA-binding motif of subunit eIF3a weaken eIF3 binding to the HCV IRES and the 40S ribosomal subunit, thereby suppressing eIF2-dependent recognition of the start codon. Mutations in the eIF3c RNA-binding motif also reduce 40S ribosomal subunit binding to eIF3, and inhibit eIF5B-dependent steps downstream of start codon recognition. These results provide the first connection between the structure of the central translation initiation factor eIF3 and recognition of the HCV genomic RNA start codon, molecular interactions that likely extend to the human transcriptome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The Influence of the Number of Tree Searches on Maximum Likelihood Inference in Phylogenomics

Maximum likelihood (ML) phylogenetic inference is widely used in phylogenomics. As heuristic searches most likely find suboptimal trees, it is recommended to conduct multiple (e.g., 10) tree searches in phylogenetic analyses. However, beyond its positive role, how and to what extent multiple tree searches aid ML phylogenetic inference remains poorly explored. Here, we found that a random starting tree was not as effective as the BioNJ and parsimony starting trees in inferring the ML gene tree and that RAxML-NG and PhyML were less sensitive to different starting trees than IQ-TREE. We then examined the effect of the number of tree searches on ML tree inference with IQ-TREE and RAxML-NG, by running 100 tree searches on 19,414 gene alignments from 15 animal, plant, and fungal phylogenomic datasets. We found that the number of tree searches substantially impacted the recovery of the best-of-100 ML gene tree topology among 100 searches for a given ML program. In addition, all of the concatenation-based trees were topologically identical if the number of tree searches was ≥10. Quartet-based ASTRAL trees inferred from 1 to 80 tree searches differed topologically from those inferred from 100 tree searches for 6/15 phylogenomic datasets. Lastly, our simulations showed that gene alignments with lower difficulty scores had a higher chance of finding the best-of-100 gene tree topology and were more likely to yield the correct trees.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Combining Machine Learning and Comparative Effectiveness Methodology to Study Primary Care Pharmacotherapy Pathways for Veterans With Depression

Our objective is to demonstrate an innovative method combining machine learning with comparative effectiveness research techniques and to investigate a hitherto unstudied question about the effectiveness of common prescribing patterns. For Operation Enduring Freedom/Operation Iraqi Freedom veterans with major depressive disorder, we generate pharmacotherapy pathways (of antidepressants) using process mining and machine learning. We select the medication episodes that were started at subtherapeutic doses by the first assigned primary care physician and observe the paths that those medication episodes follow. Using 2-stage least squares, we test the effectiveness of starting at a low dose and staying low for longer versus ramping up fast while balancing observable and unobservable characteristics of patients and providers through instrumental variables. We leverage predetermined provider practice patterns as instruments. We collected outpatient pharmacy data for selective serotonin reuptake inhibitors and selective norepinephrine reuptake inhibitors, patient and provider characteristics (as control variables), and the instruments for our cohort. All data were extracted for the period between 2006 and 2020. There is a statistically significant positive effect (0.68, 95% CI 0.11–1.25) of “ramping up fast” on engagement in care. When we examine the effect of “ramping up slow”, we see an insignificant negative impact on engagement in care (−0.82, 95% CI −1.89 to 0.25). As expected, the probability of drop-out also seems to have a negative effect on engagement in care (−0.39, 95% CI −0.94 to 0.17). We further validate these results by testing with medication possession ratios calculated periodically as an alternative engagement in care metric. Our findings contradict the “Start low, go slow” adage, indicating that ramping up the dose of an antidepressant faster has a significantly positive effect on engagement in care for our population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW

Halide perovskites constitute a chemically diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general computational approach to predicting their band gaps. However, such an approach is still lacking. Here, we use density functional theory (DFT) and ab initio many-body perturbation theory within the GW approximation to compute the quasiparticle or fundamental band gap of a set of ten representative halide perovskites: CH 3 NH 3 PbI 3 ( MAPbI 3 ), MAPbBr 3 , CsSnBr 3 , ( MA ) 2 BiTlBr 6 , Cs 2 TlAgBr 6 , Cs 2 TlAgCl 6 , Cs 2 BiAgBr 6 , Cs 2 InAgCl 6 , Cs 2 SnBr 6 , and Cs 2 Au 2 I 6 . Comparing with recent measurements, we find that a standard generalized gradient exchange-correlation functional can significantly underestimate the experimental band gaps of these perovskites, particularly in cases with strong spin-orbit coupling (SOC) and highly dispersive band edges, to a degree that varies with composition. We show that these nonsystematic errors are inherited by one-shot G 0 W 0 and eigenvalue self-consistent GW 0 calculations, demonstrating that semilocal DFT starting points are insufficient for MAPbI 3 , MAPbBr 3 , CsSnBr 3 , ( MA ) 2 BiTlBr 6 , Cs 2 TlAgBr 6 , and Cs 2 TlAgCl 6 . On the other hand, we find that DFT with hybrid functionals leads to an improved starting point and G W 0 results in better agreement with experiment for these perovskites. Our results suggest that G W 0 with hybrid functional-based starting points are promising for predicting band gaps of systems with large SOC and dispersive bands in this technologically important class of semiconducting crystals.</

36 MATERIALS SCIENCE↗