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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Uncovering the Role of Hole Traps in Promoting Hole Transfer from Multiexcitonic Quantum Dots to Molecular Acceptors

The understanding of electronic dynamics in multiexcitonic quantum dots (QDs) is important for designing efficient systems useful in high power scenarios, such as solar concentrators and multielectron charge transfer. The multiple charge carriers within a QD can undergo undesired Auger recombination events, which rapidly annihilate carriers on picosecond time scales and generate heat from absorbed photons instead of useful work. Compared to the transfer of multiple electrons, the transfer of multiple holes has proven to be more difficult due to slower hole transfer rates. To probe the competition between Auger recombination and hole transfer in CdSe, CdS, and CdSe/CdS QDs of varying sizes, we synthesized a phenothiazine derivative with optimized functionalities for binding to QDs as a hole accepting ligand and for spectroscopic observation of hole transfer. Transient absorption spectroscopy was used to monitor the photoinduced absorption features from both trapped holes and oxidized ligands under excitation fluences where the averaged initial number of excitons in a QD ranged from ~1 to 19. We observed fluence-dependent hole transfer kinetics that last around 100 ps longer than the predicted Auger recombination lifetimes, and the transfer of up to 3 holes per QD. Theoretical modeling of the kinetics suggests that binding of hole acceptors introduces trapping states significantly different from those in native QDs passivated with oleate ligands. Holes in these modified trap states have prolonged lifetimes, which promotes the hole transfer efficiency. These results highlight the beneficial role of hole-trapping states in devising hole transfer pathways in QD-based systems under multiexcitonic conditions.

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

Plasma electron hole kinematics. Hole tracking Particle-In-Cell simulation

The kinematics of a 1-D electron hole is studied using a novel Particle-In-Cell simulation code. A hole tracking technique enables us to follow the trajectory of a fast-moving solitary hole and study quantitatively hole acceleration and coupling to ions. We observe a transient at the initial stage of hole formation when the hole accelerates to several times the cold-ion sound speed. Artificially imposing slow ion speed changes on a fully formed hole causes its velocity to change even when the ion stream speed in the hole frame greatly exceeds the ion thermal speed, so there are no reflected ions. The behavior that we observe in numerical simulations agrees very well with our analytic theory of hole momentum conservation and the effects of “jetting.”

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Static response and Love numbers of Schwarzschild black holes

We derive the quadratic action for the physical degrees of freedom of massless spin-0, spin-1, and spin-2 perturbations on a Schwarzschild-(A)dS background in arbitrary dimensions. Here, we then use these results to compute the static response of asymptotically flat Schwarzschild black holes to external fields. Our analysis reproduces known facts about black hole Love numbers — in particular that they vanish for all types of perturbation in four spacetime dimensions — but also leads to new results. For instance, we find that neutral Schwarzschild black holes polarize in the presence of an electromagnetic background in any number of spacetime dimensions except four. Moreover, we calculate for the first time black hole Love numbers for vector-type gravitational perturbations in higher dimensions and find that they generically do not vanish. Along the way, we shed some light on an apparent discrepancy between previous results in the literature, and clarify some aspects of the matching between perturbative calculations of static response on a Schwarzschild background and the point-particle effective theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Mitigation and Diagnosis of Pin-Hole Formation in Polymer Electrolyte Membrane Fuel Cells

In this work, we implement a calendering technique to flatten stray fibers within the gas diffusion media, thereby mitigating pin-hole formation in the hot-pressed MEAs. We have investigated the influence of calendering on the long-term durability for several types of gas diffusion electrodes (GDEs) using a combined chemical and mechanical accelerated stress test (AST). The calendered MEAs demonstrate an average AST lifetime improvement of 77% relative to the as-fabricated MEAs.

AMR↗
DOE OSTI2021

Demonstration of a MOT in a sub-millimeter membrane hole

Abstract We demonstrate the generation of a cold-atom ensemble within a sub-millimeter diameter hole in a transparent membrane, a so-called “membrane MOT”. With a sub-Doppler cooling process, the atoms trapped by the membrane MOT are cooled down to 10 $$\upmu$$ μ K. The atom number inside the unbridged/bridged membrane hole is about $$10^4$$ 10 4 to $$10^5$$ 10 5 , and the $$1/e^2$$ 1 / e 2 -diameter of the MOT cloud is about 180 $$\upmu$$ μ m for a 400 $$\upmu$$ μ m-diameter membrane hole. Such a membrane device can, in principle, efficiently load cold atoms into the evanescent-field optical trap generated by the suspended membrane waveguide for strong atom-light interaction and provide the capability of sufficient heat dissipation at the waveguide. This represents a key step toward the photonic atom trap integrated platform (ATIP).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Valley-spin polarization at zero magnetic field induced by strong hole-hole interactions in monolayer WSe 2

Monolayer transition metal dichalcogenides have emerged as prominent candidates to explore the complex interplay between spin and valley degrees of freedom. Their strong spin-orbit interaction and broken inversion symmetry lead to the spin-valley locking effect, in which carriers occupying theKandK′ valleys of the reciprocal space must have opposite spins. This effect is particularly strong for holes due to a larger spin-orbit gap in the valence band. By reducing the dimensionality of a monolayer of WSe 2 to 1D via electrostatic confinement, we demonstrate that spin-valley locking and strong hole-hole interactions lead to a ferromagnetic state where hole transport is spin-valley polarized, even without an applied magnetic field. A massive Dirac fermion model in the Hartree-Fock approximation reveals that many-body hole-exchange interactions lead to this polarized ground-state. This observation opens the possibility of implementing a robust and stable valley-polarized system, essential in valleytronic applications.

Science & Technology - Other Topics↗
DOE OSTI2021

Geodesic analysis and black hole shadows on a general non-extremal rotating black hole in five-dimensional gauged supergravity

In this work, motivated by the fact that higher dimensional theories predict the existence of black holes which differ from their four dimensional counterpart, we analyse the geodesics and black hole shadow cast by a general non-extremal five dimensional black hole. The system under consideration corresponds to the Chong–Cvetič–Lü–Pope (Chong et al., 2005), which has the Myers–Perry black hole as a limit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

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

High-accuracy waveforms for black hole-neutron star systems with spinning black holes

The availability of accurate numerical waveforms is an important requirement for the creation and calibration of reliable waveform models for gravitational wave astrophysics. For black hole-neutron star binaries, very few accurate waveforms are however publicly available. Most recent models are calibrated to a large number of older simulations with good parameter space coverage for low-spin non-precessing binaries but limited accuracy, and a much smaller number of longer, more recent simulations limited to non-spinning black holes. In this paper, we present long, accurate numerical waveforms for three new systems that include rapidly spinning black holes, and one precessing configuration. Here, we study in detail the accuracy of the simulations, and in particular perform for the first time in the context of BHNS binaries a detailed comparison of waveform extrapolation methods to the results of Cauchy Characteristic Extraction. The new waveforms have <0.1rad phase errors during inspiral, rising to ~(0.2-0.4)rad errors at merger, and ≲1% error in their amplitude. We compute the faithfulness of recent analytical models to these numerical results, and find that models specifically designed for BHNS binaries perform well (F>0.99) for binaries seen face-on. For edge-on observations, particularly for precessing systems, disagreements between models and simulations increase, and models that include precession and/or higher-order modes start to perform better than BHNS models that currently lack these features.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Separability of the Dirac equation in the STU black hole spacetime: Pairwise-equal charge case study

We study the separability of the Dirac equation in the background of four dimensional charged rotating asymptotically flat black hole solution of supergravity and the low energy string theory known as STU black hole. In particular, we analyze in detail the separability conditions in the pairwise equal charge STU black hole space-time. While in the latter case the minimally coupled Dirac equation is not separable, the introduction of a specific torsion term ensures the separability. The source of the torsion is the Kalb-Ramond field, which is an integral part of string theory, but further aspects of its properties and coupling to fermionic fields remain to be studied. To derive the torsion, two different approaches are used in conformally related frames, showing that the torsion is not unique. The correspondingly modified Dirac equations in the Einstein and string frames are shown to be separable. Furthermore, the massless radial and angular wave equations are examined; they show close similarity with corresponding equations for the standard Kerr background. A generalization of the Teukolsky equation for the pairwise equal case is conjectured. We also briefly analyze a technically sophisticated radial equation in the massive case.

Dirac equation↗
DOE OSTI2021

Orbital Evolution of Binary Black Holes in Active Galactic Nucleus Disks: A Disk Channel for Binary Black Hole Mergers?

We perform a series of high-resolution 2D hydrodynamical simulations of equal-mass binary black holes (BBHs) embedded in active galactic nucleus (AGN) accretion disks to study whether these binaries can be driven to merger by the surrounding gas. We find that the gravitational softening adopted for the BBH has a profound impact on this result. When the softening is less than 10% of the binary separation, we show that, in agreement with recent simulations of isolated equal-mass binaries, prograde BBHs expand in time rather than contract. Eventually, however, the binary separation becomes large enough that the tidal force of the central AGN disrupts them. Only when the softening is relatively large do we find that prograde BBHs harden. We determine through detailed analysis of the binary torque, that this dichotomy is due to a loss of spiral structure in the circum-single disks orbiting each black hole when the softening is a significant fraction of the binary separation. Properly resolving these spirals—both with high resolution and small softening—results in a significant source of binary angular momentum. Only for retrograde BBHs do we find consistent hardening, regardless of softening, as these BBHs lack the important spiral structure in their circum-single disks. This suggests that the gas-driven inspiral of retrograde binaries can produce a population of compact BBHs in the gravitational-wave-emitting regime in AGN disks, which may contribute a large fraction to the observed BBH mergers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Carbazole-Based Hole Transport Polymer for Methylammonium-Free Tin-Lead Perovskite Solar Cells with Enhanced Efficiency and Stability

As the most commonly used hole transport material (HTM) in tin-lead (Sn-Pb) perovskite solar cells (PSCs), poly(3,4-ethylenedioxythiophene) polystyrenesulfonate (PEDOT:PSS) limits the power conversion efficiency (PCE) and stability of the PSCs due to its acidic characteristics. Herein, an easily synthesized polymer HTM poly[(phenyl)imino[9-(2-ethylhexyl)carbazole]-2,7-diyl] (CzAn) with a shallow highest occupied molecular orbital (HOMO) level of -4.95 eV is used in a p-i-n structure, methylammonium-free, Sn-Pb PSC to replace PEDOT:PSS. Upon optimization using doping and surface engineering, high quality Sn-Pb PSCs could be successfully fabricated, boosting the PCE to 22.6% (stabilized PCE of 21.3%) compared with 21.2% for PEDOT:PSS. The perovskite films prepared on the modified CzAn HTM possess improved crystallinity, reduced trap-state density, and larger carrier mobility resulting in PSCs with greatly improved stability.

carrier mobility↗
DOE OSTI2022

Long-term Evolution of Tightly Packed Stellar Black Holes in AGN Disks: Formation of Merging Black Hole Binaries via Close Encounters

We study the long-term evolution of two or more stellar black holes (BHs) on initially separated but unstable circular orbits around a supermassive BH (SMBH). Such a close-packed orbital configuration can naturally arise from BH migrations in the AGN disk. Dynamical instability of the orbits leads to recurring close encounters between two BHs, during which the BH separation r p becomes less than the Hill radius R H . In rare very close encounters, a tight merging BH binary can form with the help of gravitational wave emission. We use N-body simulations to study the time evolution of close encounters of various degrees of closeness. For a typical "SMBH+2BH" system, the averaged cumulative number of close encounters (with r p ≲ R H ) scales approximately as ∝ t 0.5 . The minimum encounter separation r p follows a cumulative distribution P( p ) ∝ r p for r p « R H . We obtain a semi-analytical expression for the averaged rate of binary captures that lead to BH mergers. Our results suggest that close-packed BHs in AGN disks may take a long time (≳10 7 orbits around the SMBH) to experience a sufficiently close encounter and form a bound binary. This time can be shorter if the initial BH orbits are highly aligned. The BH binary mergers produced in this scenario have high eccentricities when entering the LIGO band and broad distribution of orbital inclinations relative to the original AGN disk. We explore the effects of the gas disk and find that simple gas drags on the BHs do not necessarily lead to an enhanced BH binary capture rate.

79 ASTRONOMY AND ASTROPHYSICS↗