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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Highly Efficient Layer-by-Layer Processed Quaternary Organic Solar Cells with Improved Charge Transport and Reduced Energy Loss

We report how to improve charge transport properties and reduce energy losses are the two main challenges of organic solar cells (OSCs). Herein, a new device fabrication strategy that combines the layer-by-layer (LBL) method and a quaternary active layer is demonstrated to realize highly efficient photovoltaic performance of the OSCs based on PM6:PM7/Y6:O1-2F. The introduction of the second donor, PM7,forms a cascade energy-level alignment with PM6 that facilitates effective charge transfer. The second acceptor, O1-2F, which is poorly miscible with the donors, helps to reduce the miscibility between the donors and acceptors, and thus delivers a more desirable vertical phase separation of the active layer. Furthermore, the alloy acceptor of O1-2F and Y6 can optimize the horizontal and vertical morphology of the active layer, forming an effective charge separation and continuous charge transport channel. As a result, the PM6:PM7/Y6:O1-2F system shows a distinct increase in charge mobility and a reduced nonradiative lossΔVnrof 0.231 V compared to the PM6/Y6 system, achieving a high-power conversion efficiency of18.23%. The results indicate that the quaternary LBL OSCs are promising for future large-scale and industrial manufacture of the OSCs.

14 SOLAR ENERGY↗
DOE OSTI2023

Large U(1) charges from flux breaking in 4D F-theory models

We study the massless charged spectrum of U(1) gauge fields in F-theory that arise from flux breaking of a nonabelian group. The U(1) charges that arise in this way can be very large. In particular, using vertical flux breaking, we construct an explicit 4D F-theory model with a U(1) decoupled from other gauge sectors, in which the massless/light fields have charges as large as 657. This result greatly exceeds prior results in the literature. We argue heuristically that this result may provide an upper bound on charges for light fields under decoupled U(1) factors in the F-theory landscape. We also show that the charges can be even larger when the U(1) is coupled to other gauge groups.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of inclusive charged-particle jet production in pp and p-Pb collisions at $ \sqrt{s_{\textrm{NN}}} $ = 5.02 TeV

Measurements of inclusive charged-particle jet production in pp and p-Pb collisions at center-of-mass energy per nucleon-nucleon collision $\sqrt{^sNN}$ = 5.02 TeV and the corresponding nuclear modification factor $R^{ch jet}_{pPb}$ are presented, using data collected with the ALICE detector at the LHC. Jets are reconstructed in the central rapidity region |η jet | < 0.5 from charged particles using the anti-k T algorithm with resolution parameters R = 0.2, 0.3, and 0.4. The p T -differential inclusive production cross section of charged-particle jets, as well as the corresponding cross section ratios, are reported for pp and p-Pb collisions in the transverse momentum range 10 < $p^{ch}_{T,jet}$ < 140 GeV/c and 10 < $p^{ch}_{T,jet}$ < 160 GeV/c, respectively, together with the nuclear modification factor $R^{ch jet}_{pPb}$ in the range 10 < $p^{ch}_{T,jet}$ < 140 GeV/c. The analysis extends the p T range of the previously-reported charged-particle jet measurements by the ALICE Collaboration. The nuclear modification factor is found to be consistent with one and independent of the jet resolution parameter with the improved precision of this study, indicating that the possible influence of cold nuclear matter effects on the production cross section of charged-particle jets in p-Pb collisions at $\sqrt{^sNN}$ = 5.02 TeV is smaller than the current precision. The obtained results are in agreement with other minimum bias jet measurements available for RHIC and LHC energies, and are well reproduced by the NLO perturbative QCD Powheg calculations with parton shower provided by PYTHIA8 as well as by JETSCAPE simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Measurement of ψ (2S) production as a function of charged-particle pseudorapidity density in pp collisions at $ \sqrt{s}$ = 13 TeV and p–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 8.16 TeV with ALICE at the LHC

Production of inclusive charmonia in pp collisions at center-of-mass energy of $ \sqrt{s}$= 13 TeV and p–Pb collisions at center-of-mass energy per nucleon pair of $ \sqrt{s_{\textrm{NN}}}$ = 8.16 TeV is studied as a function of charged-particle pseudorapidity density with ALICE. Ground and excited charmonium states (J/ψ, ψ(2S)) are measured from their dimuon decays in the interval of rapidity in the center-of-mass frame 2.5 < y cms < 4.0 for pp collisions, and 2.03 < y cms < 3.53 and –4.46 < y cms < –2.96 for p–Pb collisions. The charged-particle pseudorapidity density is measured around midrapidity (|η| < 1.0). In pp collisions, the measured charged-particle multiplicity extends to about six times the average value, while in p-Pb collisions at forward (backward) rapidity a multiplicity corresponding to about three (four) times the average is reached. The ψ(2S) yield increases with the charged-particle pseudorapidity density. The ratio of ψ(2S) over J/ψ yield does not show a significant multiplicity dependence in either colliding system, suggesting a similar behavior of J/ψ and ψ(2S) yields with respect to charged-particle pseudorapidity density. Results for the ψ(2S) yield and its ratio with respect to J/ψ agree with available model calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Search for leptonic charge asymmetry in $t\overline{t}W$ production in final states with three leptons at $\sqrt{s}$ = 13 TeV

A search for the leptonic charge asymmetry (${A}_{c}^{\ell}$) of top-quark-antiquark pair production in association with a $W$ boson ($t\overline{t}W$) is presented. The search is performed using final states with exactly three charged light leptons (electrons or muons) and is based on $\sqrt{s}$= 13 TeV proton-proton collision data collected with the ATLAS detector at the Large Hadron Collider at CERN during the years 2015–2018, corresponding to an integrated luminosity of 139 fb –1 . A profile-likelihood fit to the event yields in multiple regions corresponding to positive and negative differences between the pseudorapidities of the charged leptons from top-quark and top-antiquark decays is used to extract the charge asymmetry. At reconstruction level, the asymmetry is found to be –0.12 ± 0.14 (stat.) ± 0.05 (syst.). An unfolding procedure is applied to convert the result at reconstruction level into a charge-asymmetry value in a fiducial volume at particle level with the result of –0.11 ± 0.17 (stat.) ± 0.05 (syst.). The Standard Model expectations for these two observables are calculated using Monte Carlo simulations with next-to-leading-order plus parton shower precision in quantum chromodynamics and including next-to-leading-order electroweak corrections. They are ${–0.084}_{–0.003}^{+0.005}$ (scale) ± 0.006 (MC stat.) and ${–0.063}_{–0.004}^{+0.007}$ (scale) ± 0.004 (MC stat.) respectively, and in agreement with the measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Superadditivity at large charge

The weak gravity conjecture has been invoked to conjecture that the dimensions of charged operators in a CFT should obey a superadditivity relation (sometimes referred to as convexity). In this paper, we study superadditivity of the operator spectrum in theories expanded about the semi-classical saddle point that dominates correlators of large charge operators. We explore this in two contexts. The first is a model with two scalar fields that carry different charges, at a non-trivial Wilson-Fisher fixed point. A careful analysis of the semi-classics for this two field model demonstrates that ‘quantum’ violations of superadditivity (those not forbidden by the conjecture) persist in the large charge regime. We then turn to study the general properties of CFTs at large charge as bottom-up EFTs. By a trial and error procedure we come up with a seemingly consistent family of examples violating the conjecture. In so doing the presence of a genuine dilaton field appears necessary. On the one hand our result demonstrates that the superadditivity conjecture cannot be proven purely on the basis of a bottom-up analysis. On the other hand, the need for a dilaton, with the corresponding infinite fine tuning, indicates the conjecture-violating EFTs are unlikely to be UV completable.

effective field theories↗
DOE OSTI2021

An efficient computational framework for charge density estimation in twisted bilayer graphene

Electronic properties such as band structure and Fermi velocity in low-angle twisted bilayer graphene (TBG) are intrinsically dependent on the atomic structure. Rigid rotation between individual graphene layers provides an approximate description of the bilayer symmetry. Upon relaxation, in-plane displacement of the atoms in low angle TBG causes a change in the symmetry through the enlargement of the AB stacking regions and the reduction in size of AA and SP stacking regions. However, the effect of this in-plane relaxation on the charge density remains unexplored, because the necessary electronic structure calculations of such large supercells of low twist angle TBG are computationally infeasible. Therefore, we develop a computationally efficient framework that enables the exploration of the charge density symmetry of the low twist angle TBG. This framework is based on the Fourier representation of the charge density which presents high intensity Bragg peaks. Here we find that with the decrease of twist angle, low intensity satellite peaks also become apparent. Our framework incorporates these satellite peaks which reveals transformation of symmetry in the charge density distribution from high to low twist angle TBG. One striking outcome is the demonstration of the electron localization in the AA region of low twist angle TBG. Our framework helps to explain the effect of the atomistic relaxation on the charge density distribution and thus, it provides information about exotic electronic properties of low twist angle TBG at a low computational expense.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys

The charge transfer in alloys dictates their structural and functional properties. The presence of the line defect can influence the charge transfer characteristics in alloys. The edge dislocation-volume misfit interaction in high entropy alloys is a critical area of interest concerning the development of accurate solid solution strengthening models for these materials. The evolution of the volume misfit of atoms is either studied empirically using Vegard's law or mechanistically using \emph{ab initio} calculations, without considering the effect of edge dislocation on charge transfer explicitly. In this work, we show the influence of edge dislocation on the charge transfer in CoCrFeMnNi, CoCrNi and CoNi using large-scale \emph{ab initio} calculations. The anomalous charge transfer characteristics, in terms of deviations from electronegativity trends, are demonstrated, which are dictated by electronegativity equalisation rather than pair-atom interactions. The deviation of atomic volume in the compressive and tensile stress regions of the edge dislocation is rationalised in terms of anomalous magneto-volume fluctuations in such alloys.

Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗
DOE OSTI2026

Seasonal performance evaluation of zero-superheat active refrigerant charge control for variable-speed heat pumps

Heat pumps account for a significant portion of electricity consumption in buildings, making their energy efficiency a critical area of research. Control optimization is recognized as an effective approach for enhancing the efficiency of building HVAC systems. Specifically, since the efficiency of heat pumps increases with reduced superheat and the optimal refrigerant charge level varies with operating conditions, zero-superheat active charge control is a promising strategy to maximize the system’s COP. However, due to its complexity, this control strategy remains in the research phase and has only been tested under limited operating conditions. This paper proposes a methodology to evaluate the seasonal performance improvement of zero-superheat active charge control across a full range of heating conditions in buildings. The methodology includes the development of an optimal controller that utilizes an accumulator to store excess refrigerant and manages the active charge level at zero superheat through subcooling control, as well as the creation of a detailed physics-based heat pump model. Targeted a 3-ton variable-speed heat pump with R410A refrigerant, we selected ten U.S. cities representing different climate regions for seasonal performance evaluation. Our simulations indicate that, depending on the climate conditions, the optimal control strategy could achieve energy savings ranging from 5.8 % to 8.0 % over the entire heating season. These results suggest that zero-superheat active charge control, combined with coordinated compressor and fan speeds, could substantially improve the energy efficiency of heat pump systems while maintaining the required heating capacity.

Guo, Fangzhou↗
DOE OSTI2022

Understanding the effect of salt concentrations on fast charging performance of Li-ion cells

Here, different lithium salt (lithium bis(fluorosulfonyl) imide (LiFSI)/LiPF 6 9/1 mol ratio) concentrations in carbonate electrolyte were studied on the fast charging performance of LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622)/graphite pouch cells. The cells with electrolyte concentration from 0.75 M to 1.50 M showed similar fast charging capabilities. Further increase of the concentration to 1.75 M and 2.00 M decreased the attainable capacity in fast charging. In the long-term cycling test, the capacity retention after 200 fast charging cycles increased with the increase of salt concentration in electrolyte. Cells with 1.5 M electrolyte showed the best overall performance in fast charging capacity and long-term cycling. Li platings were observed in the cells with 0.75 M, 1.00 M and 1.25 M electrolyte. It was improved with greatly reduced Li plating area in 1.50 M, and no Li plating at all in 1.75 M and 2.00 M electrolyte. Post-mortem analysis such as neutron powder diffraction (NPD) and X-ray photoelectron spectroscopy (XPS) were used to characterize the electrode after cycling. It suggests that electrolyte concentration needs to be optimized for a given cell configuration with specific electrode and loading.

25 ENERGY STORAGE↗
DOE OSTI2021

Geochemical advances in Arctic Alaska oil typing – North Slope oil correlation and charge history

The Arctic Alaska petroleum province is geologically and geochemically complex. Mixed hydrocarbon charge from multiple source rocks and/or levels of thermal maturity is common within an individual oil pool. Biomarker and chemometric statistical analyses were used to correlate twenty-nine oils to five oil families derived from: (1) Triassic Shublik Formation (calcareous organofacies), (2) Triassic Shublik Formation (shaly organofacies), (3) Jurassic Kingak Shale, (4) Cretaceous shale (pebble shale unit and Hue Shale), and (5) Paleogene shale (Canning Formation). Age-diagnostic and source-related oil biomarker parameters establish clear genetic relationships between the normal oil-window components and their putative source designations. However, application of diamondoid analyses reveals mixed-oil accumulations with postmature charge contributions (diamondoid-rich and biomarker-poor) in many oils. Most sampled reservoirs contain a predominant charge derived from a single oil-window source plus a minor contribution from one or more higher maturity source(s). Variations in source organofacies also are recognized in the Shublik, Kingak, and Cretaceous oil families. In some cases, oils from multiple pools within a single field display relatively homogeneous geochemical profiles, suggesting a common source and migration pathway. For example, oil from the significant Pikka discovery is inferred to originate mainly from the calcareous Shublik Formation. In other cases, variability among oils from multiple pools within a single field (e.g., Milne Point, Colville River, and Northstar) likely indicates a more complex source, migration, and charge history. The results of this study may be useful for anticipating the composition of oil charge in stratigraphic traps with low-permeability sandstone reservoirs, where oil gravity and other chemical parameters may influence economic viability.

58 GEOSCIENCES↗
DOE OSTI2025

Ab initio computations of the fourth-order charge density moments of 48 Ca and 208 Pb

Neutron skins of neutron-rich nuclei connect nuclei with the matter in neutron stars. High-precision measurements of nuclear charge densities to extract higher-order moments are proposed to be sensitive to neutron radii and skin thicknesses. We investigate the charge density of 48 Ca and 208 Pb, leading candidates for such studies, with ab initio nuclear structure calculations. We find strong correlations between the fourth-order charge density moment R$^{4}_{ch}$ and the charge and neutron radii, allowing us to predict R$^{4}_{ch}$ for 48 Ca and 208 Pb. We find a substantially weaker correlation between the fourth-order charge density moment and the neutron skin, limiting the ability of high-precision electron scattering to determine the neutron skin in a model-independent manner.

Ab initio nuclear theory↗
DOE OSTI2022

Correlating wavelength dependence in LiMn2O4 cathode photo-accelerated fast charging with deformations in local structure

The growth in electrified transportation has benefited from the massive worldwide research efforts used to discover and improve electrode materials and electrolytes. Nevertheless, lithium-ion batteries still suffer from a slow-charging limitation. Recently, it has been demonstrated that white light illumination of LiMn2O4 provokes faster charging, improving the kinetics of delithiation without the use of nanostructured active materials. In this work, we probe the mechanism of photo-accelerated fast charging and show that Mn d-d electronic transitions occurring under red light illumination are largely responsible for the increased charging rate. It is further demonstrated through X-ray absorption spectroscopy methods that LiMn2O4 Mn-Mn bond distances shorten after d-electron excitation. The shrinkage in the crystal volume beneficially contributes to delithiation kinetics by lowering the resistance to lithium-ion conduction. Advanced materials that can absorb light to modulate their structure may provide us with a new mechanistic pathway to pursue for increasing charge transfer rates.

25 ENERGY STORAGE↗
DOE OSTI2024

Effects of Charge Sequence Pattern and Lysine-to-Arginine Substitution on the Structural Stability of Bioinspired Polyampholytes

A comprehensive study focusing on the combined influence of the charge sequence pattern and the type of positively charged amino acids on the formation of secondary structures in sequence-specific polyampholytes is presented. The sequences of interest consisting exclusively of ionizable amino acids (lysine, K; arginine, R; and glutamic acid, E) are (EKEK) 5 , (EKKE) 5 , (ERER) 5 , (ERRE) 5 , and (EKER) 5 . The stability of the secondary structure was examined at three pH values in the presence of urea and NaCl. The results presented here underscore the combined prominent effects of the charge sequence pattern and the type of positively charged monomers on secondary structure formation. Additionally, (ERRE) 5 readily aggregated across a wide range of pH. In contrast, sequences with the same charge pattern, (EKKE) 5 , as well as the sequences with the equivalent amino acid content, (ERER) 5 , exhibited no aggregate formation under equivalent pH and concentration conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters

DNA-wrapped silver nanoclusters (DNA–AgNCs) are known for their efficient luminescence. However, their emission is highly sensitive to the DNA sequence, the cluster size, and its charge state. To get better insights into photophysics of these hybrid systems, simulations based on density functional theory (DFT) are performed. Our calculations elucidate the effect of the structural conformations, charges, solvent polarity, and passivating bases on optical spectra of DNA–AgNCs containing five and six Ag atoms. It is found that inclusion of water in calculations as a polar solvent media results in stabilization of nonplanar conformations of base-passivated clusters, while their planar conformations are more stable in vacuum, similar to the bare Ag5 and Ag6 clusters. Cytosines and guanines interact with the cluster twice stronger than thymines, due to their larger dipole moments. In addition to the base–cluster interactions, hydrogen bonds between bases notably contribute to the structure stabilization. While the relative intensity, line width, and the energy of absorption peaks are slightly changing depending on the cluster charge, conformations, and base types, the overall spectral shape with five well-resolved bands at 2.5–5.5 eV is consistent for all structures. Independent of the passivating bases and the cluster size and charge, the low energy optical transitions at 2.5–3.5 eV exhibit a metal to ligand charge transfer (MLCT) character with the main contribution emerging from Ag-core to the bases. Cytosines facilitate the MLCT character to a larger degree comparing to the other bases. However, the doublet transitions in clusters with the open shell electronic structure (Ag5 and Ag6 + ) result in appearance of additional red-shifted (<2.5 eV) and optically weak band with negligible MLCT character. The passivated clusters with the closed shell electronic structure (Ag5 + and Ag6) exhibit higher optical intensity of their lowest transitions with much higher MLCT contribution, thus having better potential for emission, than their open shell counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond

Binary halide–water complexes X – (H 2 O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X – (H 2 O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a C 2v -symmetric saddle point, with a tunneling barrier height that is <2 kcal/mol except in the case of F – (H 2 O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (<2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X – (H 2 O) and provides a driving force for the formation of quasi-linear X··· H–O hydrogen bonds. Here, charge-transfer energies correlate well with measured O–H vibrational redshifts for the halide–water complexes and also for OH – (H 2 O) and NO 2 – (H 2 O), providing some indication of a general mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Charge Transfer Screening and Energy Level Alignment at Complex Organic–Inorganic Interfaces: A Tractable Ab Initio GW Approach

Complex organic–inorganic interfaces are important for device and sensing applications. Charge transfer doping is prevalent in such applications and can affect the interfacial energy level alignments (ELA), which are determined by many-body interactions. We develop an approximate ab initio many-body GW approach that can capture many-body interactions due to interfacial charge transfer. The approach uses significantly less resources than a regular GW calculation but gives excellent agreement with benchmark GW calculations on an F4TCNQ/graphene interface. We find that many-body interactions due to charge transfer screening result in gate-tunable F4TCNQ HOMO–LUMO gaps. We further predict the ELA of a large system of experimental interest—4,4'-bis(dimethylamino)bipyridine (DMAP-OED) on monolayer MoS 2 , where charge transfer screening results in an ~1 eV reduction of the molecular HOMO–LUMO gap. Comparison with a two-dimensional electron gas model reveals the importance of explicitly considering the intraband transitions in determining the charge transfer screening in organic–inorganic interface systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Imaging Charged Exciton Localization in van der Waals WSe 2 /MoSe 2 Heterobilayers

Exciton localization in transition-metal dichalcogenide monolayers is behind a variety of interesting phenomena and applications, including broad-spectrum solar cells and singlephoton emissions. Strain fields at the periphery of topographically distinct features such as nanoscopic bubbles were recently associated with localized charge-neutral excitons. Here, we use tip-enhanced photoluminescence (PL) to visualize excitons in WSe 2 /MoSe 2 heterobilayers (HBL). We find strong optical emission from charged excitons, particularly positively charged trions, in HBL supported by interlayer charge transfer. Our results reveal strong trion confinement, with a localization length scale comparable to the trion size, at the apex region inside individual nanoscopic bubbles. Nano-PL mapping also shows sub-10 nm spatial variations in the localized trion emission spectra, which stem from atomic-scale potential energy fluctuations. These findings demonstrate the possibility of confining charged exciton complexes that are electrically tunable, opening up further opportunities to probe many-body exciton physics, and to explore additional possible sites for strong exciton localization that can lead to quantum emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗