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DOE OSTI2023

Edge-Confined Excitons in Monolayer Black Phosphorus

Quantum confinement of two-dimensional excitons in van der Waals materials via electrostatic trapping, lithographic patterning, Moiré potentials, and chemical implantation has enabled significant advances in tailoring light emission from nanostructures. While such approaches rely on complex preparation of materials, natural edges are a ubiquitous feature in layered materials and provide a different approach for investigating quantum-confined excitons. Here, we observe that certain edge sites of monolayer black phosphorus (BP) strongly localize the intrinsic quasi-one-dimensional excitons, yielding sharp spectral lines in photoluminescence, with nearly an order of magnitude line width reduction. Through structural characterization of BP edges using transmission electron microscopy and first-principles GW plus Bethe–Salpeter equation (GW-BSE) calculations of exemplary BP nanoribbons, we find that certain atomic reconstructions can strongly quantum-confine excitons resulting in distinct emission features, mediated by local strain and screening. Here we observe linearly polarized luminescence emission from edge reconstructions that preserve the mirror symmetry of the parent BP lattice, in agreement with calculations. Furthermore, we demonstrate efficient electrical switching of localized edge excitonic luminescence, whose sites act as excitonic transistors for emission. Localized emission from BP edges motivates exploration of nanoribbons and quantum dots as hosts for tunable narrowband light generation, with future potential to create atomic-like structures for quantum information processing applications as well as exploration of exotic phases that may reside in atomic edge structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Microcanonical Kinetics of Water-Mediated Proton Transfer in 4ABAH + ·(H 2 O) n = 4–6 Clusters (ABA = Aminobenzoic Acid): A Model System for Size-Dependent Relaxation to Ergodic Behavior

Here, we leverage the unique properties of the 4ABAH + · (H 2 O) n clusters (ABA = 4-aminobenzoic acid, n = 4−6) to quantitatively address how a finite, isolated system evolves into an ergodic condition starting from localized arrangements in configuration space. This system adopts two distinct structural isomers in which water molecules cluster around the cationic centers of its two protomers with widely separated positive charge centers. These isomers arise from excess proton attachment to either the acid (O) or amino (N) group on opposite sides of the benzene ring. Both forms are captured and kinetically trapped using cryogenic ion methods and then selectively vibrationally excited through their mutually exclusive IR bands involving NH and OH stretching fundamentals. Because the IR excitation lies below the water binding energy, the system can evolve to explore slow, rare events that lead to the interconversion between the two isomers. The rates of these intracluster reactions are determined by using a pump−probe scheme involving ∼5 ns IR pump and UV probe lasers. The rates occur on the microsecond time scale, leading to steady state populations of the isomers, thus revealing the cluster size-dependent fractionation between the two species at microcanonical equilibrium. The steady state distributions are correlated with the expected trend in the cluster size-dependent reaction energetics, which are in turn consistent with changes in the relative densities of states of the two species. These results thus provide an unusually clear example in which complex, protic-solvent-mediated chemical transformations are captured within a finite system at a precisely determined internal energy.

Rana, Abhijit [Yale Univ., New Haven, CT (United S↗

DOE OSTI2020

Surface and grain boundary carbon heterogeneity in CH 3 NH 3 PbI 3 perovskites and its impact on optoelectronic properties

Rivaling state-of-the-art crystalline silicon, organic-inorganic hybrid perovskites have been intensely studied in recent years. Surface and interfacial engineering have been a focus for performance improvement. Even though significant progress has been made during the last decade in terms of the diversity and capability of perovskite-based devices, the structure-property relationship, particularly at the surface, which governs the real-world performance of these applications, is still unresolved. In the article, this issue was addressed by employing synchrotron-related experimental measurements, and a mechanism that correlates microstructure with surface chemistry was resolved. As a powerful and highly sensitive spectromicroscopy, soft x ray photoemission electron microscopy (X-PEEM) was used to probe the surface of perovskite films varying in post solvent annealing. Furthermore, static and in situ grazing incidence hard x ray diffraction (GIXD) was used to track the grain growth dynamics during the film formation process. It was found that the nature of the surfaces was dictated by the local chemistry that varied due to mass flow during the development of the microstructure. Combining optical and electronic characterizations, it was confirmed that a more homogenous chemistry, i.e., uniform chemical components and properties, along with reduced strain and grain boundary energies, yielded more defect-tolerant films. Grain boundaries were more favorable for screening carriers than those in the control film. Our findings underscore the importance of the uniformity in the surface for developing a chemistry-structure-property relationship in perovskite materials, as well as engineering local chemistry toward high-performance and stable devices.

42 ENGINEERING↗

DOE OSTI2015

THERMAL FRONTS IN SOLAR FLARES

We studied the formation of a thermal front during the expansion of hot plasma into colder plasma. We used a three-dimensional electromagnetic particle-in-cell model that includes inductive effects. In early phases, in the area of the expanding hot plasma, we found several thermal fronts, which are defined as a sudden decrease of the local electron kinetic energy. The fronts formed a cascade. Thermal fronts with higher temperature contrast were located near plasma density depressions, generated during the hot plasma expansion. The formation of the main thermal front was associated with the return-current process induced by hot electron expansion and electrons backscattered at the front. A part of the hot plasma was trapped by the thermal front while another part, mainly with the most energetic electrons, escaped and generated Langmuir and electromagnetic waves in front of the thermal front, as shown by the dispersion diagrams. Considering all of these processes and those described in the literature, we show that anomalous electric resistivity is produced at the location of the thermal front. Thus, the thermal front can contribute to energy dissipation in the current-carrying loops of solar flares. We estimated the values of such anomalous resistivity in the solar atmosphere together with collisional resistivity and electric fields. We propose that the slowly drifting reverse drift bursts, observed at the beginning of some solar flares, could be signatures of the thermal front.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Nano-Oxide-Dispersed Ferritic Steel for Fusion Energy Systems

The role of oxide nanoparticles in cavity formation of a nano-oxide-dispersed ferritic steel subjected to (Fe + He) dual-ion and (Fe + He + H) triple-ion irradiations has been studied using transmission electron microscopy to elucidate the synergistic effects of helium and hydrogen on radiation tolerance of nano-oxide-dispersed ferritic steel for fusion energy systems. The effect of oxide nanoparticles on suppressing radiation-induced void swelling is clearly revealed from the observation of preferred trapping of helium bubbles at oxide nanoparticles, which results in a unimodal distribution of cavities in the (Fe + He) dual-ion irradiated specimen . An adverse effect of hydrogen implantation, however, is revealed from the observation of a bimodal distribution of cavities with large and facetted voids in association with the formation of HFe 5 O 8 -based hydroxide in local regions of the (Fe + He + H) triple-ion irradiated specimen.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1984

Global excitation of wave phenomena in a dissipative multiconstituent medium. I - Transfer function of the earth's thermosphere. II - Impulsive perturbations in the earth's thermosphere

A transfer function approach is taken in constructing a spectral model of the acoustic-gravity wave response in a multiconstituent thermosphere. The model is then applied to describing the thermospheric response to various sources around the globe. Zonal spherical harmonics serve to model the horizontal variations in propagating waves which, when integrated with respect to height, generate a transfer function for a vertical source distribution in the thermosphere. Four wave components are characterized as resonance phenomena and are associated with magnetic activity and ionospheric disturbances. The waves are either trapped or propagate, the latter becoming significant when possessing frequencies above 3 cycles/day. The energy input is distributed by thermospheric winds. The disturbances decay slowly, mainly due to heat conduction and diffusion. Gravity waves appear abruptly and are connected to a sudden switching on or off of a source. Turn off of a source coincides with a reversal of the local atmospheric circulation.

Mayr, H. G.↗

DOE OSTI2021

Investigating profile stiffness and critical gradients in shaped TCV discharges using local gyrokinetic simulations of turbulent transport

The experimental observation made on the TCV tokamak of a significant confinement improvement in plasmas with negative triangularity ( δ < 0) compared to those with standard positive triangularity has been interpreted in terms of different degrees of profile stiffness (Sauter et al. Phys. Plasmas 21 055906, 2014) and/or different critical gradients. Employing the Eulerian gyrokinetic code GENE (Jenko et al. Phys. Plasmas 7 1904, 2000), profile stiffness and critical gradients are studied under TCV relevant conditions. For the considered experimental discharges, trapped electron modes (TEMs) and electron temperature gradient (ETG) modes are the dominant microinstabilities, with the latter providing a significant contribution to the non-linear electron heat fluxes near the plasma edge. Two series of simulations with different levels of realism are performed, addressing the question of profile stiffness at various radial locations. Retaining finite collisionality, impurities and electromagnetic effects, as well as the physical electron-to-ion mass ratio are all necessary in order to approach the experimental flux measurements. However, flux-tube simulations are unable to fully reproduce the TCV results, pointing towards the need to carry out radially nonlocal (global) simulations, i.e. retaining finite machine size effects, in a future study. Some conclusions about the effect of triangularity can nevertheless be drawn based on the flux-tube results. In particular, the importance of considering the sensitivity to both temperature and density gradient is shown. The flux tube results show an increase of the critical gradients towards the edge, further enhanced when δ < 0, and they also appear to indicate a reduction of profile stiffness towards plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Diamagnetic reduction in the magnetic field above a sunspot in the gamma-ray burst on July 14, 2000

Earlier, the authors proposed a model for describing the motion of trapped ions accelerated to energies of 10–100 MeV/nucleon in an electric field of 0.01–0.1 V/cm with a nonzero magnetic-field-aligned component in coronal solar loops with a characteristic size of ∼100 000 km. The simulation results were used to interpret the properties of gamma-ray sources in a powerful solar burst that occurred on July 14, 2000. According to the proposed model, the gamma-ray source emitting lines with photon energies of 4.1–6.7 MeV was located above the sunspot and the source of the 2.223-MeV line coincided with the region of the observed drop-out of accelerated ions into dense layers of the solar atmosphere in the sunspot, where a short-term reduction in the photospheric magnetic field by about 100 G was simultaneously observed. An idea is stated and justified for the first time that the local reduction in the magnetic field in the sunspot is caused by the diamagnetic effect created by accelerated ions in the magnetic mirror of the coronal magnetic flux rope above the sunspot.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Phase-breaking effect on polaron transport in organic conjugated polymers

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, with a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Mixed excitonic nature in water-oxidized BiVO 4 surfaces with defects

BiVO 4 is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization, suggesting an atomistic route to improve the charge transfer efficiency within the catalytic cycle. In this paper, we study the effect of oxygen vacancies on the electronic and optical properties at BiVO 4 surfaces upon water oxidation. We use density functional theory and many-body perturbation theory to explore the change in the electronic and quasiparticle energy levels and to evaluate the electron-hole coupling as a function of the underlying structure. Further we show that while the presence of defects alters the atomic structure and largely modifies the wave-function nature, leading to defect-localized states at the quasiparticle gap region, the optical excitations remain largely unchanged due to the substantial hybridization of defect and nondefect electron-hole transitions. Our findings suggest that defect-induced surface oxidation supports improved electron transport, both through bound and tunable electronic states and via a mixed nature of the optical transitions, expected to reduce electron-hole defect trapping.

36 MATERIALS SCIENCE↗

DOE OSTI2020

GEMINI Case Study

Sandia's GEMINI-Scout Mine Rescue Robot is an unmanned ground vehicle designed to enter potentially hazardous environments to explore, assess, and evaluate dangerous situations first responders may face when conducting a rescue mission. GEMINI is approximately four feet long and two feet tall, which enables the robot to maneuver through small locations on rough terrains caused by earthquakes, fires, or radiological incidents. GEMINI uses track propulsion to climb stairs, travel through gravel and sand pits, pivot in place, and traverse 45-degree climbs with few problems. Furthermore, the vehicle's dual tracked-chassis design allows it to operate in hostile, dark, muddy, high-temperature, and explosive debris-strewn environments, while maintaining efficient ground mobility. The mobility and modularity of the vehicle allow for easy integration of sensors to conduct gas and temperature sensing and offers pan/tilt, zoom color, and thermal camera video streaming capabilities. The vehicle is also able to carry a payload of about 50 pounds of batteries and can handle an additional 200 pounds of payload, whether for additional diagnostics, supplies, or clothing for those trapped in an effected area. GEMINI is remotely operated through a wireless connection and an onboard computer running a customized embedded control application, which directly communicates to all onboard components except for the audio and video systems. When line of sight is not possible, operators use a shockresistant fiber optic cable to ensure continuous functionality of the vehicle. This allows for direct local control of the vehicle, which streams collected data back to the operator for enhanced situational awareness. In addition, the vehicle incorporates safety features such as explosion proof housing to ensure safe electronic operations in hazardous gas or flooded environments; a four-channel video link and two-way audio to ensure located survivors can communicate with operators; and an MSHA-approved multi-gas sensor to monitor air quality.

42 ENGINEERING↗

DOE OSTI2020

Ferroelectricity in Si-Doped Hafnia: Probing Challenges in Absence of Screening Charges

The ability to develop ferroelectric materials using binary oxides is critical to enable novel low-power, high-density non-volatile memory and fast switching logic. The discovery of ferroelectricity in hafnia-based thin films, has focused the hopes of the community on this class of materials to overcome the existing problems of perovskite-based integrated ferroelectrics. However, both the control of ferroelectricity in doped-HfO2 and the direct characterization at the nanoscale of ferroelectric phenomena, are increasingly difficult to achieve. The main limitations are imposed by the inherent intertwining of ferroelectric and dielectric properties, the role of strain, interfaces and electric field-mediated phase, and polarization changes. In this work, using Si-doped HfO2 as a material system, we performed a correlative study with four scanning probe techniques for the local sensing of intrinsic ferroelectricity on the oxide surface. Putting each technique in perspective, we demonstrated that different origins of spatially resolved contrast can be obtained, thus highlighting possible crosstalk not originated by a genuine ferroelectric response. By leveraging the strength of each method, we showed how intrinsic processes in ultrathin dielectrics, i.e., electronic leakage, existence and generation of energy states, charge trapping (de-trapping) phenomena, and electrochemical effects, can influence the sensed response. We then proceeded to initiate hysteresis loops by means of tip-induced spectroscopic cycling (i.e., “wake-up”), thus observing the onset of oxide degradation processes associated with this step. Finally, direct piezoelectric effects were studied using the high pressure resulting from the probe’s confinement, noticing the absence of a net time-invariant piezo-generated charge. Our results are critical in providing a general framework of interpretation for multiple nanoscale processes impacting ferroelectricity in doped-hafnia and strategies for sensing it.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Lessons from HAWC pulsar wind nebulae observations: The diffusion constant is not a constant; pulsars remain the likeliest sources of the anomalous positron fraction; cosmic rays are trapped for long periods of time in pockets of inefficient diffusion

Recent TeV observations of nearby pulsars with the HAWC telescope have been interpreted as evidence that the diffusion of high-energy electrons and positrons within pulsar wind nebulae is highly inefficient compared to the rest of the interstellar medium. If the diffusion coefficient well outside the nebula is close to the value inferred for the region inside the nebula, high-energy electrons and positrons produced by the two observed pulsars could not contribute significantly to the local measured cosmic-ray flux. The HAWC Collaboration thus concluded that, under the assumption of isotropic and homogeneous diffusion, the two pulsars are ruled out as sources of the anomalous high-energy positron flux. Here, we argue that since the diffusion coefficient is likely not spatially homogeneous, the assumption leading to this conclusion is flawed. We solve the diffusion equation with a radially dependent diffusion coefficient, and show that the pulsars observed by HAWC produce potentially perfect matches to the observed high-energy positron fluxes. We also study the implications of inefficient diffusion within pulsar wind nebulae on Galactic scales, and show that cosmic rays are likely to have very long residence times in regions of inefficient diffusion. We describe how this prediction can be tested with studies of the diffuse Galactic emission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Heterogeneity, pore pressure, and injectate chemistry: Control measures for geologic carbon storage

Desirable outcomes for geologic carbon storage include maximizing storage efficiency, preserving injectivity, and avoiding unwanted consequences such as caprock or wellbore leakage or induced seismicity during and post injection. Here, to achieve these outcomes, three control measures are evident including pore pressure, injectate chemistry, and knowledge and prudent use of geologic heterogeneity. Field, experimental, and modeling examples are presented that demonstrate controllable GCS via these three measures. Observed changes in reservoir response accompanying CO 2 injection at the Cranfield (Mississippi, USA) site, along with lab testing, show potential for use of injectate chemistry as a means to alter fracture permeability (with concomitant improvements for sweep and storage efficiency). Further control of reservoir sweep attends brine extraction from reservoirs, with benefit for pressure control, mitigation of reservoir and wellbore damage, and water use. State-of-the-art validated models predict the extent of damage and deformation associated with pore pressure hazards in reservoirs, timing and location of networks of fractures, and development of localized leakage pathways. Experimentally validated geomechanics models show where wellbore failure is likely to occur during injection, and efficiency of repair methods. Use of heterogeneity as a control measure includes where best to inject, and where to avoid attempts at storage. Lastly, an example is use of waste zones or leaky seals to both reduce pore pressure hazards and enhance residual CO 2 trapping.

58 GEOSCIENCES↗

DOE OSTI2018

Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites

Hybrid organic–inorganic halide perovskites are under intense investigations because of their astounding physical properties and promises for optoelectronics. Lead bromide and chloride perovskites exhibit intrinsic white-light emission believed to arise from self-trapped excitons (STEs). Here, we report a series of new structurally diverse hybrid lead bromide perovskites that have broad-band emission at room temperature. They feature Pb/Br structures which vary from 1D face-sharing structures to 3D corner- and edge-sharing structures. Through single-crystal X-ray diffraction and low-frequency Raman spectroscopy, we have identified the local distortion level of the octahedral environments of Pb 2+ within the structures. The band gaps of these compounds range from 2.92 to 3.50 eV, following the trend of “corner-sharing < edge-sharing < face-sharing”. Density functional theory calculations suggest that the electronic structure is highly dependent on the connectivity mode of the PbBr 6 octahedra, where the edge- and corner-sharing 1D structure of (2,6-dmpz) 3 Pb 2 Br 10 exhibits more disperse bands and smaller band gap (2.49 eV) than the face-sharing 1D structure of (hep)PbBr 3 (3.10 eV). Using photoemission spectroscopy, we measured the energies of the valence band of these compounds and found them to remain almost constant, while the energy of conduction bands varies. Temperature-dependent PL measurements reveal that the 2D and 3D compounds have narrower PL emission at low temperature (~5 K), whereas the 1D compounds have both free exciton emission and STE emission. Furthermore, the 1D compound (2,6-dmpz) 3 Pb 2 Br 10 has the highest photoluminescence quantum yield of 12%, owing to its unique structure that allows efficient charge carrier relaxation and light emission.

14 SOLAR ENERGY↗

DOE OSTI2025

Development of a data-driven neural network model for electron thermal transport in NSTX

A data-driven electron thermal transport neural network (ETT-NN) model, trained on TRANSP interpretative analysis results of National Spherical Torus Experiment (NSTX), was developed to enable faster and more accurate ETT computation for spherical tokamaks (STs). The model incorporates both convolutional NNs and recurrent NNs, allowing it to simultaneously account for the spatial and temporal non-localities and multi-scale features of turbulent transport, which have been considered only in a limited manner in conventional models. The model was validated through interpretative analysis and predictive simulations using Tokamak Reactor Integrated Automated Suite for Simulation and Computation, demonstrating relatively high accuracy. Additionally, parameter scans were performed on test discharges known to exhibit specific turbulent modes, such as microtearing mode, trapped electron mode, kinetic ballooning mode, and electron temperature gradient mode. The scanning results revealed that the ETT-NN model exhibits the same trends as those observed in conventional gyrokinetic simulations or theories, while also capturing the global nature of turbulent transport, indicating that the data-driven model accurately reflects the underlying physical characteristics. Furthermore, due to the dimensionless nature of the model, we can feasibly expand its applicability by incorporating data from other devices and uncovering the characteristics of ETT in STs in the future.

NSTX↗

NASA NTRS1987

Light hydrocarbons from plasma discharge in H2-He-CH4 - First results and Uranian auroral chemistry

The production of light hydrocarbons by precipitating magnetospheric electrons in the Uranian stratosphere is simulated in laboratory experiments. The products of continuous-flow glow discharges of H2-He-CH4 mixtures containing 0.0012 or 0.022 mol pct CH4 at pressures 0.63-57 mbar are trapped at 77 K, measured manometrically, and identified by gas chromatography and mass spectroscopy; the results are presented in tables and characterized in detail. The globally averaged rate for the production of higher hydrocarbons by this mechanism on Uranus is estimated as 3 x 10 to the 6th C/sq cm sec and shown to be similar to that for photochemical production, while the local rate for the auroral zones is significantly higher than the corresponding photochemical rate. A decrease in yield with increasing molecular complexity is also noted.

Thompson, W. Reid↗

DOE OSTI2026

Searching for heavy charged relics in the Earth

We propose a method for detecting an ambient density of heavy, electrically-charged particles. Such particles would impact the Earth, lose energy in terrestrial matter, and become trapped. We study the accumulation of these rare particles in multiple target materials that provide large exposure, such as water and geological rocks. We discuss strategies for concentrating the particles by centrifugation or gravitational settling, along with particle identification using mass spectrometry. This method enables the discovery of charged relics with masses $1-10^{12}\,{\rm TeV}$ comprising a tiny fraction of the local dark matter density, reaching down to $f_X\sim 10^{-20}$ at the lowest masses. A pathfinder experiment using only a liter of water and one centrifuge (or $\sim \text{m}^3$ and no centrifuge) operating for a month can already reach $f_X\sim 10^{-10}$ and probe new parameter space.

Ebadi, Reza [Johns Hopkins U.; Delaware U.] (ORCID↗