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DOE OSTI2024

Deep-ultraviolet transparent conducting SrSnO 3 via heterostructure design

Exploration and advancements in ultrawide bandgap (UWBG) semiconductors are pivotal for next-generation high-power electronics and deep-ultraviolet (DUV) optoelectronics. Here, we used a thin heterostructure design to facilitate high conductivity due to the low electron mass and relatively weak electron-phonon coupling, while the atomically thin films ensured high transparency. We used a heterostructure comprising SrSnO 3 /La:SrSnO 3 /GdScO 3 (110), and applied electrostatic gating, which allow us to effectively separate charge carriers in SrSnO 3 from dopants and achieve phonon-limited transport behavior in strain-stabilized tetragonal SrSnO 3 . This led to a modulation of carrier density from 10 18 to 10 20 cm −3 , with room temperature mobilities ranging from 40 to 140 cm 2 V −1 s −1 . The phonon-limited mobility, calculated from first principles, closely matched experimental results, suggesting that room temperature mobility could be further increased with higher electron density. In addition, the sample exhibited 85% optical transparency at a 300-nm wavelength. These findings highlight the potential of heterostructure design for transparent UWBG semiconductor applications, especially in DUV regime.

Science & Technology - Other Topics↗

DOE OSTI2022

Structural complexity in ramp-compressed sodium to 480 GPa

Abstract The properties of all materials at one atmosphere of pressure are controlled by the configurations of their valence electrons. At extreme pressures, neighboring atoms approach so close that core-electron orbitals overlap, and theory predicts the emergence of unusual quantum behavior. We ramp-compress monovalent elemental sodium, a prototypical metal at ambient conditions, to nearly 500 GPa (5 million atmospheres). The 7-fold increase of density brings the interatomic distance to 1.74 Å well within the initial 2.03 Å of the Na + ionic diameter, and squeezes the valence electrons into the interstitial voids suggesting the formation of an electride phase. The laser-driven compression results in pressure-driven melting and recrystallization in a billionth of a second. In situ x-ray diffraction reveals a series of unexpected phase transitions upon recrystallization, and optical reflectivity measurements show a precipitous decrease throughout the liquid and solid phases, where the liquid is predicted to have electronic localization. These data reveal the presence of a rich, temperature-driven polymorphism where core electron overlap is thought to stabilize the formation of peculiar electride states.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ultra-intense femtosecond laser interactions with aligned nanostructures

The interaction of ultrafast laser pulses of relativistic intensity with high aspect ratio nanostructures can efficiently and volumetrically heat matter to an ultra-high-energy-density regime encountered in the center of stars and within the core of fusion capsules compressed by the world’s largest lasers. It also generates gigantic quasi-static electromagnetic fields that accelerate particles to very high energy. Here, we present an overview of the physics and applications of these dense relativistic plasmas that can be created with pulses of relatively modest energy from lasers that can operate at a high repetition rate. Recent nanowire array experiments produced near-solid density plasmas with an extreme degree of ionization (e.g., Au +72 ), converted ultrafast pulses of laser light into intense x-ray flashes with record efficiency, and accelerated ions to MeV energies, efficiently driving micro-scale fusion reactions that generate flashes of quasi-monoenergetic neutrons. These plasmas also serve as a platform for advancing the understanding of atomic processes in extreme environments and open a new pathway to laser-driven fusion energy. The irradiation of nanostructures at intensities of > 1 x 10 22 W cm –2 is predicted to lead to an extreme ultra-high energy density plasma regime characterized by terabar pressures that is virtually unexplored.

Optics↗

DOE OSTI2023

Persistent optical phenomena in oxide semiconductors

The interaction of transparent oxide semiconductors with light is critically important for a range of applications. Persistent effects could be exploited for holographic memory or optically defined circuits. Conversely, they may also be detrimental to device operation. Large, room-temperature persistent photoconductivity (PPC) was discovered in strontium titanate (SrTiO 3 , STO) after annealing in a hydrogen-containing atmosphere. Barium titanate (BaTiO 3 , BTO), a ferroelectric material, was recently found to also exhibit PPC. Room-temperature photodarkening was observed in Cu-doped gallium oxide (β-Ga 2 O 3 ) after exposure to sub-bandgap light. Hydrogen is believed to play a central role in these persistent phenomena. In the proposed model, a photon excites substitutional hydrogen (a proton inside an oxygen vacancy), making the defect unstable. The proton leaves and binds to a host oxygen atom, forming an O-H bond that is observed with infrared spectroscopy. Here, an oxygen vacancy is left behind. Because oxygen vacancies in STO and BTO are shallow donors, this process results in PPC. In β-Ga 2 O 3 :Cu, however, the oxygen vacancy neighbors a Cu acceptor. In that case, photoexcitation results in the rare Cu 3+ state, which absorbs visible light. The effect can be “erased” by annealing at 300-400°C.

Annealing↗

DOE OSTI2021

Kohn-Sham Solver (KSSOLV) v2.0

KSSOLV is a MATLAB toolbox for solving Kohn-Sham density functional theory based electronic structure eigenvalue problems. It uses an object oriented features of MATLAB to represent atom, molecules, wavefunctions and Hamiltonians and their operations. It is designed to make it easier for users to prototype and test new algorithms for solving the Kohn-Sham problem. KSSOLV2.0 contains significant improvement over the original KSSOLV described in a paper published in ACM Transaction on Mathematical Software (attached). In addition to performing ground state calculation for small molecules, it can also perform geometry optimization for both molecules and solids. It uses standard pseudopotentials and implements local density approximation, generalized gradient approximation and hybrid functionals. Future releases will also include time-dependent DFT and post DFT calculations such as the GW quasi-particle energy calculation and Bethe-Salpeter equation solver for optical absorption.

Yang, Chao↗

DOE OSTI2025

Topography restoration in white-light interferometry using an instrument transfer function evaluated with binary pseudo-random arrays

Accurate knowledge of the instrument transfer function (ITF) is vital for topography measurements using white-light interferometry (WLI). To this end, we derive a complete set of analytical expressions for the power spectral density (PSD) of a discretely sampled binary pseudo-random array (BPRA) as a theoretical benchmark. We then determine the ITF by comparing this theoretical PSD with the measured PSD of the BPRA. For the Zygo ZeGage Pro HR with a objective, the determined ITF closely matches the nominal modulation transfer function (MTF). Accordingly, we integrate the nominal MTF into Fourier-domain restoration filters and apply them to practical WLI topography data, yielding restored topographies that show improved agreement with atomic force microscopy measurements. Overall, our integrated BPRA-based ITF measurement and filtering methodology offers a robust yet practical means of characterizing WLI performance and enhancing the accuracy of surface measurements.

Hirose, Shigenobu [Japan Agency for Marine Earth S↗

DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗

DOE OSTI2024

Collaborative Research Proposal: Time Resolved Optical Emissions Spectroscopy and Laser Induced Fluorescence Spectroscopy of Nanosecond Pulsed Discharges in a Gas-Liquid Water Film Reactor

Electrical discharge plasma formed in contact with liquid water is of interest for a wide range of applications in chemical, biomedical, agricultural, electrical, and materials science and engineering. Such plasma reactors are of very timely importance since they also have significant disinfection capability by inactivating bacteria, viruses and other pathogens. Many types of plasma sources including those driven by AC, DC, RF, microwave, and pulsed electrical power supplies coupled to a wide range of different electrode configurations and reactor designs have been developed and explored which contact the plasma with liquid water. Recent roadmaps have recommended that further work is needed to develop our understanding of the fundamental chemical and physical process which occur at the interface of non-thermal plasma with liquid water solutions in order to advance this large diversity of applications which ultimately depend upon efficient production of key reactive chemical species. There is a wide range of interacting factors that affect the chemical reactions that occur in the plasma, in the liquid phase, and at the interface. These factors ultimately govern the key reactive chemical species formed and used in the various applications and they include a) the reactor design and input parameters, b) the discharge and transport processes, c) the plasma properties, and d) the resulting chemical reactions. For pulsed discharges, the power supply design and output parameters control the applied voltage, frequency, rise time, and width (duration) of the applied pulses. The reactor design involves specification of the gas-liquid contacting methods, electrode gap distance, reactor volume and shape, and gas and liquid flow rates achievable. The gas and liquid compositions as well as the liquid properties such as pH and conductivity are also of key importance in determination of the resulting chemical reactions. In addition, the important plasma properties include plasma gas temperature, electron density, electron energy (distribution), and size of the plasma channels which are all affected by the discharge and transport properties. Many studies have focused on specific aspects of these various processes. Of particular important and relevance to the proposed work is the utilization of nanosecond pulses to generate plasma in gas-liquid systems, liquid bubbles, underwater, and in gases. Recent advances in nanosecond pulses provide significant advantages in utilization with liquid water. For example, fast rise time and short pulses are less sensitive to water conductivity, such short pulses may provide advantages in fast temporal quenching of the plasma, and fundamental analysis of pulse properties, including pulse shape and width, may be facilitated by investigation of single filamentary fast pulses. Many studies have also dealt with the role of the gas composition on formation of reactive oxygen species (ROS) (i.e., hydroxyl radicals – ·OH, hydrogen peroxide – H 2 O 2 , various atomic oxygen species, ozone-O 3 , hydroperoxyl radicals HO 2 ·) and reactive nitrogen species (RNS) (i.e., nitrogen oxides – NO, NO 2 , N 2 O - collectively termed NO X , nitrite-NO 2 - , nitrate-NO 3 - , peroxynitrite-ONOO - ). The hydroxyl radical is the critical species in many chemical oxidation reactions for chemical degradation of toxic compounds in water and gases and for synthesis of some compounds. The mixture of various nitrogen oxide species is important for many biochemical and biological processes involved in biomedical and agricultural applications including disinfection and fertilizer production. The present proposal focuses on determination of the effects of time resolved electron density and hydroxyl radicals on plasma chemical reactions through collaboration with the Princeton Collaborative Low Temperature Plasma Research Facility (PCRF) at the Princeton Plasma Physics Laboratory (PPPL). In order to further investigate the role of the plasma generated electrons and hydroxyl radicals on the overall formation of the key species including hydrogen peroxide, hydroxyl radicals, and nitrogen oxides, the proposed work, thus seeks to determine high resolution time resolved electron density by optical emissions spectroscopy and time resolved hydroxyl radicals using laser induced fluorescence in the nanosecond discharge reactor. The combination of data on electron density and hydroxyl radical concentration will be utilized in the present work to more fully characterize the chemical reaction processes in this system and to advance the design, development, and operation of such chemical reactors for a wide range of applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

A transient site balance model for atomic layer etching

We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide parameters for the model. The model couples the dynamics of a top monolayer surface region ('top layer') and a perfectly mixed subsurface region ('mixed layer'). The differential equations describing the rates of change of the Cl coverage in the two layers are transient mass balances. Model predictions include Cl coverages and rates of etching of various species from the surface as a function of Cl 2 or Ar + fluence. The simplified phenomenological model reproduces the MD simulation results well over a range of conditions. Comparing model predictions directly to experimental optical emission spectroscopy data, as reported in a previous paper, provides further evidence of the accuracy of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Refined Telluric Absorption Correction for Low-resolution Ground-based Spectroscopy: Resolution and Radial Velocity Effects in the O{sub 2}A-band for Exoplanets and K i Emission Lines

Telluric correction of spectroscopic observations is either performed via standard stars that are observed close in time and airmass along with the science target, or recently growing in importance, by theoretical telluric absorption modeling. Both approaches work fine when the telluric lines are resolved, i.e., at a spectral resolving power larger than about 10,000, and it is sufficient to facilitate the detection of spectral features at lower resolution. However, a meaningful quantitative analysis also requires the reliable recovery of line strengths. Here, we show for the Fraunhofer A-band of molecular O{sub 2} that the standard telluric correction approach fails in this at lower spectral resolutions, as an example for the general problem. Doppler-shift-dependent errors of the restored flux may arise, which can amount to more than 50% in extreme cases, depending on the line shapes of the target spectral features. Two applications are discussed: the recovery of the O{sub 2} band in the reflected light of an Earth analog atmosphere, as facilitated potentially in the future using an orbiting starshade and a ground-based extremely large telescope; and the recovery of the intrinsic ratio of the K i lines in the post-nova V4332 Sgr tracing the optical depth of the emitting region, to exemplify the relevance using present-day instrumentation. We show how one should derive correction functions for the compensation of the error in dependence of radial velocity shift, spectral resolution, and target line-profile function by use of high-resolution atmospheric transmission modeling, which has to be solved for the individual case.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Optical Properties of the Infinite-Layer La 1-x Sr x NiO 2 and Hidden Hund's Physics

We investigate the optical properties of the normal state of the infinite-layer La 1-x Sr x NiO 2 using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily d x 2 -y 2 character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model with atom centered e g states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Neural network representation of electronic structure from ab initio molecular dynamics

Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. Here we introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline materials. This predictive representation of ab initio electronic structure, combined with machine-learning boosted molecular dynamics, enables efficient and accurate electronic evolution and sampling. When it is applied to a one-dimension charge-density wave material, carbyne, we are able to compute the spectral function and optical conductivity in the canonical ensemble. The spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born–Oppenheimer limit. The availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties, paving the way to previously inaccessible or challenging avenues in materials modeling.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity

The fundamental properties of molten salts have been the subject of research that spans a century. Yet, in the past few years, there has been an unprecedented surge in interest for these systems in the bulk and under confinement by walls and interfaces including under applied potentials. This is driven by the prospect of exciting and very practical energy technologies, including those in the solar and nuclear fields. This article sets to answer two simple but fundamental questions. How does the liquid structure of alkali chlorides change at a real interface when it is charged? Also, how would such changes on the liquid side of the interface be detected in X-ray reflectivity experiments? We use an interface mimicking conductive diamond, which because of its lattice spacing, is an excellent choice for reflectivity experiments. The reason for our interest in X-ray reflectivity is that, as opposed to electrochemical measurements alone, this is likely the only technique in which atomic level information at the liquid side of the interface can be gained under the extreme temperature environments of molten salts. As it will become apparent, the interpretation of reflectivity results in terms of atomic positions is complex when multiple species with different X-ray contrasts on the liquid side are considered. A theoretical scheme termed “the peaks and antipeaks analysis of reflectivity” originally introduced in our prior work (J. Phys. Chem. C2019, 123 (8), 4914–4925) is expanded to interpret the structural changes at the interface as a function of applied electrical bias.

36 MATERIALS SCIENCE↗

DOE OSTI2021

CeNTREX: a new search for time-reversal symmetry violation in the 205 Tl nucleus

The Cold molecule Nuclear Time-Reversal EXperiment (CeNTREX) is a new effort aiming for a significant increase in sensitivity over the best present upper bounds on the strength of hadronic time reversal (T) violating fundamental interactions. The experimental signature will be shifts in nuclear magnetic resonance frequencies of 205 Tl in electrically-polarized thallium fluoride (TlF) molecules. Here we describe the motivation for studying these T-violating interactions and for using TlF to do so. To achieve higher sensitivity than earlier searches for T-violation in TlF, CeNTREX uses a cryogenic molecular beam source, optical state preparation and detection, and modern methods of coherent quantum state manipulation. Details of the measurement scheme and the current state of the apparatus are presented, with quantitative measurements of the TlF beam. Lastly, the estimated sensitivity and methods to control systematic errors are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Quantum Monte Carlo Approaches to Na Intercalation on Bilayer Graphene

We have performed Quantum Monte Carlo (QMC) simulations on Na-intercalated bilayer graphene to study the evolution of electronic and optical properties upon Na intercalation into hard carbon layers. The objective was to model the optimal configuration of Na intercalation into a hard carbon matrix containing graphene regions. Our study showed that Na intercalation can be energetically stabilized at large interlayer distances (over 6 Å) in both AA- and AB-stacked bilayer graphene. In the QMC results, we found a significant band gap opening at the equilibrium interlayer distance of Na-intercalated bilayer graphene, while corresponding density functional theory (DFT) results showed no gap. This difference between DFT and QMC results indicates that the gap opening induced by Na intercalation into a hard carbon is underestimated within the DFT framework. In addition, a zigzag configuration of Na atoms was found to be energetically stable at interlayer distances up to 10 Å, leading us to predict the existence of a local minimum of Na intercalation at large interlayer distance. These computation and modeling results can provide guidance on how to synthesize and optimize hard carbon with bilayer graphene regions that permit a zigzag intercalation configuration that will maximize and stabilize sodium hosting.

Binding energy↗

DOE OSTI2022

Facet-selective etching trajectories of individual semiconductor nanocrystals

The size and shape of semiconductor nanocrystals govern their optical and electronic properties. Liquid cell transmission electron microscopy (LCTEM) is an emerging tool that can directly visualize nanoscale chemical transformations and therefore inform the precise synthesis of nanostructures with desired functions. However, it remains difficult to controllably investigate the reactions of semiconductor nanocrystals with LCTEM, because of the highly reactive environment formed by radiolysis of liquid. Here, we harness the radiolysis processes and report the single-particle etching trajectories of prototypical semiconductor nanomaterials with well-defined crystalline facets. Lead selenide nanocubes represent an isotropic structure that retains the cubic shape during etching via a layer-by-layer mechanism. The anisotropic arrow-shaped cadmium selenide nanorods have polar facets terminated by either cadmium or selenium atoms, and the transformation trajectory is driven by etching the selenium-terminated facets. LCTEM trajectories reveal how nanoscale shape transformations of semiconductors are governed by the reactivity of specific facets in liquid environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Ultra-high energy density relativistic plasmas from nanostructures: scaling to ultra-high intensities (Final Report)

This project investigated the ultra-high energy density (UHED) regime of matter found in the center of stars, using a compact PW-class laser. These extreme conditions are typically only obtained in the laboratory in the central hot-spot of spherically imploded capsules in inertial confinement fusion experiments driven by the world’s largest lasers. We have shown that near-solid density arrays of aligned nanostructures can be volumetrically heated to multi-keV temperatures by irradiation at relativistic intensity with ultrafast laser pulses of modest energy, opening a path for the generation of UHED plasmas with compact lasers. This new UHED plasma generation approach promises to create an environment with extreme energy densities and degrees of ionization, record conversion of optical laser light into ultrafast x-ray pulses, gigantic magnetic fields and pressures, and directed beams of high energy particles . In this project we achieved record degree of ionization in volumetric heating solid density and near-solid density plasmas. Gold plasmas which spectra is characterized by L shell transition emission from ions with charge up to the Ne-like state, Au+ 72 were generated using ultrafast laser pulses of less than 10 J of energy from a compact laser focused to an intensity of ~ 3x10 21 Wcm -2 . We also conducted measurements to determine the heat penetration depth in Ni nanowire arrays as compared to Ni foil targets by monitoring the line emission of a Co buried tracer underneath a variable amount of Ni. The measurements revealed that the nanowire plasmas are roughly six times larger in depth than the solid density target plasmas. A result of this increased plasma in nanowire arrays is a greatly increased conversion of optical laser light into > 1 KeV x-rays, a record conversion efficiency of 20 %. Critical to the realization of the proposed experiments was the generation of ultrafast laser pulses with ultra-high contrast that can deposit the energy deep into the nanowire arrays before the nanowires explode to create a continuous plasma. Supporting the proposed experiments was the recent demonstration at Colorado State University of a Petawatt-class laser that emits 30 fs pulses at high repetition rates. The experiments combined this unique laser tool with a variety of tailored nanowire arrays fabricated in house and with an extensive suite of diagnostics. The experiments were accompanied by 3-dimensional particle-in-cell simulations and detailed atomic physics simulations with transient kinetics and radiation transport. The proposed research allowed us to continue training Ph.D students and post-docs with broad experience in HEDP Science.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition-metal complexes via optically detected magnetic resonance (ODMR) mechanisms analogous to the diamond-nitrogen-vacancy color center. However, significantly less progress has been made on the front of metal-free molecules, which can deliver lower costs and milder environmental impacts. At present, most luminescent open-shell organic molecules are π-diradicals, but such systems often suffer from poor ground-state open-shell characters necessary to realize a stable ground-state molecular qubit. In this work, we use alternancy symmetry to selectively minimize radical–radical interactions in the ground state, generating π-systems with high diradical characters. We call them m-dimers, referencing the need to covalently link two benzylic radicals at their meta carbon atoms for the desired symmetry. Through a detailed electronic structure analysis, we find that the excited states of alternant hydrocarbon m-diradicals contain important symmetries that can be used to construct ODMR mechanisms leading to ground-state spin polarization. Furthermore, the molecular parameters are set in the context of a tris(2,4,6-trichlorophenyl)methyl (TTM) radical dimer covalently tethered at the meta position, demonstrating the feasibility of alternant m-diradicals as molecular color centers.

Chemistry↗