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DOE OSTI2023

CdTe-based thin film photovoltaics: Recent advances, current challenges and future prospects

Cadmium telluride (CdTe)-based cells have emerged as the leading commercialized thin film photovoltaic technology and has intrinsically better temperature coefficients, energy yield, and degradation rates than Si technologies. More than 30 GW peak (GWp) of CdTe-based modules are installed worldwide, multiple companies are in production, modules are shipping at up to 18.6% efficiency, and lab cell efficiency is above 22%. We review developments in the science and technology that have occurred over approximately the past decade. These achievements were enabled by manufacturing innovations and scaling module production, as well as maximizing photocurrent through window layer optimization and alloyed CdSe x Te 1-x (CST) absorbers. Improved chlorine passivation processes, film microstructure, and serendipitous Se defect passivation significantly increased minority carrier lifetime. Efficiencies >22% have been realized for both Cu and As doped CST-based cells. The path to further efficiency gains hinges primarily on increasing open circuit voltage (V oc ) and fill factor (FF) through innovations in materials, fabrication methods, and device stacks. Replacing the longstanding Cu doping with As doping is resulting in better module stability and is being translated to large-scale production. To realize 25% efficiency and >1 V V oc , research and development is needed to increase the minority carrier lifetime beyond 100 ns, reduce grain boundary and interface recombination, and tailor band diagrams at the front and back interfaces. Many of these goals have been realized separately however combining them together using scalable manufacturing approaches has been elusive to date. We review these achievements and outstanding opportunities for this remarkable photovoltaic technology.

14 SOLAR ENERGY↗

DOE OSTI2024

Controlled Spalling of 4H Silicon Carbide with Investigated Spin Coherence for Quantum Engineering Integration

We detail scientific and engineering advances which enable the controlled spalling and layer transfer of single crystal 4H silicon carbide (4H-SiC) from bulk substrates. 4HSiC’s properties, including high thermal conductivity and a wide bandgap, make it an ideal semiconductor for power electronics. Moreover, 4H-SiC is an excellent host of solid-state atomic defect qubits for quantum computing and quantum networking. Because 4H-SiC substrates are expensive (due to long growth times and limited yield), techniques for removal and transfer of bulk-quality films are desirable for substrate reuse and integration of the separated films. In this work, we utilize updated approaches for stressor layer thickness control and spalling crack initiation to demonstrate controlled spalling of 4H-SiC, the highest fracture toughness crystal spalled to date. We achieve coherent spin control of neutral divacancy (VV 0 ) qubit ensembles and measure a quasi-bulk spin T 2 of 79.7 μs in the spalled films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Development of Nontargeted Workflow of Occupational Exposure by Infrared Ion Spectroscopy and Silicone Wristbands’ Passive Sampling

Monitoring chemical exposure has well-established protocols and procedures for occupational health and industrial hygiene across various career fields and in a variety of occupational and environmental conditions. Iterative analytical development has led to validated methods to provide employers and employees with safe working conditions in terms of industrial hygiene. These validated methods are commonly supported by commercial laboratories. Here, this workflow is explicitly a targeted approach in which sampling media, sample preparation, chemical separation, quantitative target detection, and post processing are well established. This workflow also relies on commercially available chemical surrogates, isotopically labeled internal standards, and certified/standard reference materials from reputable vendors. An untargeted workflow lacks many key ingredients of validated analytical methods to include the known chemical target.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Tuneable phase behaviour and glass transition via polymerization-induced phase separation in crosslinked step-growth polymers

We report once limited to chain-growth polymerizations, fine control over polymerization-induced phase separation (PIPS) has recently been demonstrated in rubber-toughened thermoset materials formed through step-growth polymerizations. The domain length scales of these thermoset materials can be elegantly tuned by utilizing a binary mixture of curing agents (CAs) that individually yield disparate morphologies. Importantly, varying the composition of the binary mixture affects characteristics of the materials such as glass transition temperature and tensile behavior. Here, we establish a full phase diagram of PIPS in a rubber-toughened epoxy system tuned by a binary CA mixture to provide a robust framework of phase behaviour. X-Ray scattering in situ and post-PIPS is employed to elucidate the PIPS mechanism whereby an initial polymerization-induced compositional fluctuation causes nanoscale phase separation of rubber and epoxy components prior to local chain crosslinking and potential macrophase separation. We further demonstrate the universality of this approach by alternatively employing binary epoxy or binary rubber mixtures to achieve broad variations in morphology and glass transitions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

We develop a range-separated stochastic resolution of identity (RS-SRI) approach for the four-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic RI and the remaining terms are treated using a SRI. The approach is implemented within a second-order Green’s function formalism with an improved O(N 3 ) scaling with the size of the basis set, N. Moreover, the RS approach greatly reduces the statistical error compared to the full stochastic version [T. Y. Takeshita et al., J. Chem. Phys. 151, 044114 (2019)], resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains and water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Polariton-assisted incoherent to coherent excitation energy transfer between colloidal nanocrystal quantum dots

Here, we explore the dynamics of energy transfer between two nanocrystal quantum dots placed within an optical microcavity. By adjusting the coupling strength between the cavity photon mode and the quantum dots, we have the capacity to fine-tune the effective coupling between the donor and acceptor. Introducing a non-adiabatic parameter, γ, governed by the coupling to the cavity mode, we demonstrate the system’s capability to shift from the overdamped Förster regime (γ $\ll$ 1) to an underdamped coherent regime (γ $\gg$ 1). In the latter regime, characterized by swift energy transfer rates, the dynamics are influenced by decoherence time. To illustrate this, we study the exciton energy transfer dynamics between two closely positioned CdSe/CdS core/shell quantum dots with sizes and separations relevant to experimental conditions. Employing an atomistic approach, we calculate the excitonic level arrangement, exciton–phonon interactions, and transition dipole moments of the quantum dots within the microcavity. These parameters are then utilized to define a model Hamiltonian. Subsequently, we apply a generalized non-Markovian quantum Redfield equation to delineate the dynamics within the polaritonic framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Red Dragon: a redshift-evolving Gaussian mixture model for galaxies

ABSTRACT Precision-era optical cluster cosmology calls for a precise definition of the red sequence (RS), consistent across redshift. To this end, we present the Red Dragon algorithm: an error-corrected multivariate Gaussian mixture model (GMM). Simultaneous use of multiple colours and smooth evolution of GMM parameters result in a continuous RS and blue cloud (BC) characterization across redshift, avoiding the discontinuities of red fraction inherent in swapping RS selection colours. Based on a mid-redshift spectroscopic sample of SDSS galaxies, an RS defined by Red Dragon selects quiescent galaxies (low specific star formation rate) with a balanced accuracy of over $90{{\ \rm per\ cent}}$. This approach to galaxy population assignment gives more natural separations between RS and BC galaxies than hard cuts in colour–magnitude or colour–colour spaces. The Red Dragon algorithm is publicly available at bitbucket.org/wkblack/red-dragon-gamma/.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Geometric decoherence time in Lindbladian dynamics

The onset of decoherence in open many-body systems lacks a dynamical timescale grounded in the loss of bipartite entanglement. Here, we introduce the geometric decoherence time, defined as the earliest moment the monotone relation between logarithmic negativity and Rényi-$\frac{1}{2}$ entropy—exactly equal across any bipartition for pure states—breaks down under open-system evolution, signaling entropy growth without accompanying entanglement growth. We establish this criterion in both single-particle Gaussian dynamics and many-body Lindbladian evolution. We show that quantum mutual information provides a complementary long-time diagnostic: Its asymptotic vanishing is equivalent to factorization of the steady state across the bipartition, a condition strictly stronger than separability, and whenever a product steady state is approached exponentially in trace norm, negativity and mutual information share the same decay rate. In the presence of a strong symmetry, this tracking can fail—residual classical correlations can survive after entanglement has vanished. In the Kitaev chain with balanced gain and loss, we derive a closed-form solution and show that the topological phase sustains longer coherence times than the trivial phase at identical dissipation, with a local minimum at the chiral-symmetric point. In the interacting XXZ chain, exact many-body evolution shows that local 𝑍 dephasing preserves residual classical correlations, whereas gain and loss restore the mutual-information tracking of negativity. Furthermore, our results establish the geometric decoherence time as a dynamical scale tracking the onset of decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning

Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow mapping the coordinated motion of nuclei in molecules. This enables reliable separation of competing reaction pathways and makes this approach uniquely suited for characterizing weak reaction channels. However, rich information contained in experimental CEI patterns remains largely underexploited due to challenges in visualizing correlations between multiple observables in multi-dimensional parameter space. Here we present a new approach to CEI of intermediate-sized polyatomic molecules, detecting up to eight ionic fragments in coincidence and leveraging machine-learning-based analysis to identify patterns and correlations in the resulting high-dimensional momentum-space data, enabling robust molecular structure identification and differentiation. Our approach provides high-dimensional background-free data encoding exceptionally rich structural information and establishes an automated, scalable framework for extracting insightful information from the data. As a demonstration, we apply this method to image and distinguish dichloroethylene isomers, showcasing its potential for broader applications in molecular imaging. Our results pave the way for channel-specific analysis of ultrafast structural dynamics in chemically relevant systems, particularly for disentangling mixed reaction pathways and detecting contributions from weak channels and minority species.

Chemical Physics (physics.chem-ph)↗

DOE OSTI2020

Safeguards Modeling for Advanced Nuclear Facility Design.

Future nuclear fuel cycle facilities will see a significant benefit from considering materials accountancy requirements early in the design process. The Material Protection, Accounting, and Control Technologies (MPACT) working group is demonstrating Safeguards and Security by Design (SSBD) for a notional electrochemical reprocessing facility as part of a 2020 Milestone. The idea behind SSBD is to consider regulatory requirements early in the design process to provide more optimized systems and avoid costly retrofits later in the design process. Safeguards modeling, using single analyst tools, allows the designer to efficiently consider materials accountancy approaches that meet regulatory requirements. However, safeguards modeling also allows the facility designer to go beyond current regulations and work toward accountancy designs with rapid response and lower thresholds for detection of anomalies. This type of modeling enables new safeguards approaches and may inform future regulatory changes. The Separation and Safeguards Performance Model (SSPM) has been used for materials accountancy system design and analysis. This paper steps through the process of designing a Material Control and Accountancy (MC&A) system, presents the baseline system design for an electrochemical reprocessing facility, and provides performance metrics from the modeling analysis. The most critical measurements in the electrochemical facility are the spent fuel input, electrorefiner salt, and U/TRU product output measurements. Finally, material loss scenario analysis found that measurement uncertainties (relative standard deviations) for Pu would need to be at 1% (random and systematic error components) or better in order to meet domestic detection goals or as high as 3% in order to meet international detection goals, based on a 100 metric ton per year plant size.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

On the Road to Achieving Safety Excellence at the Idaho Cleanup Project: The Initial Challenges, Solutions, and Positive Results of Striving to be the Best and Safest in the DOE Complex - 20518

When Fluor Idaho, LLC (Fluor Idaho) assumed the Idaho Cleanup Project Core contract (ICP Core) in mid-2016, it inherited the successful multi-faceted, employee-owned safety programs of two prior contractors supporting cleanup operations at the Idaho National Laboratory Site. Fluor Idaho incorporated the best of both safety programs along with Fluor Corporate's 106-year legacy of safety initiatives and successes. Fluor Idaho integrated the separate programs and cultures under a One Fluor approach - one project, one mission, One Fluor. Job changes, management changes, and procedures, processes, and system changes presented multiple challenges. Those challenges combined with the severe Winter of 2016/2017 resulted in numerous slips, trips, and falls first aids and reportable injuries. The road to safety excellence started off bumpy and stayed that way for some time. Since then, Fluor Idaho has successfully implemented several key initiatives including employee engagement; management engagement and time in the field; communications improvements; safety culture sustainment; injury/illness prevention; organizational learning; and DOE Voluntary Protection Program (VPP) readiness and preparation. Management became more engaged by making more workplace visits and increasing their supervision of 'life critical work' or complex activities. Additional training became mandatory for first-line supervisors and front-line workers. Most recently, Fluor Idaho increased its injury and illness prevention initiatives extensively. In the last year, things have turned around in a dramatic way. This shift is directly attributable to the significant number of initiatives launched in late 2017 and 2018. These initiatives addressed safety performance in the five key areas of the DOE VPP and promoted sustainability of the company's safety culture. The five key areas are: management leadership, employee involvement, work-site analysis, hazard prevention and control, and safety and health training. Employees and managers alike recommitted to making safety the highest value. The result of this laser-like focus on safety and accident and injury prevention is that injuries and first aids are a fraction of what they were. During FY 2019, employees worked more than 4.2 million hours without a serious injury or lost work-day and 1 million hours without a recordable injury. Fluor Idaho is proud of its safety trend. The company invested significant resources in improving its safety record, and that investment is paying off. Other contractors in the DOE Complex can learn and benefit from this discussion of the challenges Fluor Idaho faced, as well as its innovative safety initiatives that are producing results that are being recognized by our U.S. Department of Energy (DOE) customer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Hydrodynamics of thermally driven chiral suspensions

Considerable effort has been directed towards the characterization of chiral mesoscale structures, as shown in chiral protein assemblies and carbon nanotubes. Here, we establish a thermally driven hydrodynamic description for the actuation and separation of mesoscale chiral structures in a fluid medium. Cross-flow of a Newtonian liquid with a thermal gradient gives rise to an effective torque that propels each particle of a chiral suspension according to its handedness. In turn, the chiral suspension alters the liquid flow, which thus acquires a transverse (chiral) velocity component. Since observation of the predicted effects requires a low degree of sophistication, our work provides an efficient and inexpensive approach to test and calibrate chiral particle propulsion and separation strategies.

Mechanics↗

DOE OSTI2023

Expanding Linker Dimensionality in Metal‐organic Frameworks for sub‐Ångstrom Pore Control for Separation Applications

Abstract Metal‐organic frameworks (MOFs) are a class of porous materials with high surface areas, which are acquiring rapid attention on an exponential basis. A significant characteristic of MOFs is their ability to act as adsorbents to selectively separate component mixtures of similar size, thereby addressing the technological need for an alternative approach to conventional distillation methods. Recently, MOFs comprising a 3‐Dimensional (3D) linker have shown outstanding capabilities for difficult separations compared to the parent 2‐Dimensional (2D) analogue. 3D‐linkers with a polycyclic core are underrepresented in the MOF database due to the widespread preferred use of 2D‐linkers and the misconceived high‐cost of 3D linkers. We summarize the recent research of 3D‐linker MOFs and highlight their beneficial employment for selective gas and hydrocarbon adsorption and separation. Furthermore, we outline forecasts in this area to create a platform for widespread adoption of 3D‐linkers in MOF synthesis.

Macreadie, Lauren K.↗

DOE OSTI2023

Expanding Linker Dimensionality in Metal‐organic Frameworks for sub‐Ångstrom Pore Control for Separation Applications

Macreadie, Lauren K.↗

DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Electrochemistry of PUREX: R is for Reduction and Ion Transfer

The PUREX (Plutonium, Uranium, Reduction, EXtraction) process is the foundation of all industrial activities that involve the recycling of plutonium and uranium from used nuclear fuel. With over 70 years of research, engineering, and operations, it can be argued that little opportunity is left for further discovery and new fundamental understandings regarding PUREX, in general, and tri-n-butyl phosphate (TBP), in particular. Through use of an advanced electroanalytical approach, molecular-level insights regarding the back-extraction of Pu(IV) by reductive separation is reported. Studies of model PUREX systems, with lanthanide ions extracted into 20 % TBP in n-dodecane, are used to demonstrate the approach. These studies reveal knowledge pertinent to mass transfer aspects of the biphasic reductive stripping reaction central to the separation of U and Pu in PUREX. Two lanthanide ions—Ce(IV) and Yb(III)—were extracted from their concentrated solutions in aqueous 3 M HNO 3 to expressly provide electrically conducting third phases to facilitate electrochemical data acquisition. To simplify the diabolically-complicated reductive separation aspects of PUREX, the controlled polarization of electrode surfaces was used to reduce Ce(IV) and Yb(III) in place of chemical reductants. Electroanalyses of the biphasic systems with Ce(IV) and Yb(III) using three-phase electrode differential pulse voltammetry demonstrate the effects of mass transfer across water-oil interfaces on the electrode potentials for the reduction to Ce(III) and Yb(II). These reductions trigger nitrate transfer out of the oil phase for Ce and proton transfer into the organic phase for Yb. This is in correlation with the transfer of the charge-neutral ion pairs Ce·3NO 3 and Yb·2NO 3 out of the oil phases. Here, the differences in ion transfer steps reflect significant variations in the equilibrium speciation of multinuclear Ce(IV) and mononuclear Yb(III) solvates of TBP in the oil phases and the loading of the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Comparison of Industrialized Late 20th Century Flowsheets for Reprocessing Used Nuclear Fuel

This study identified and compared three flowsheets for reprocessing used nuclear fuel (UNF) industrialized in plants in the United Kingdom (the Thermal Oxide Reprocessing Plant), France (UP2-800/UP3) and Japan (the Rokkasho Reprocessing Plant). The study also identified the major implications for a plant in the United States if it were initiated. All flowsheets employed the established Plutonium Uranium Reduction Extraction (PUREX) solvent extraction technology to separate uranium and plutonium from UNF dissolved in nitric acid. However, differences in the approaches to managing iodine-129, tritium and technetium were identified in the flowsheets. A US plant would also need to separate krypton-85 as well as iodine-129 and tritium for immobilization and disposal.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Reconstructing the Position and Intensity of Multiple Gamma-Ray Point Sources with a Sparse Parametric Algorithm

IEEE We present an experimental demonstration of Additive Point Source Localization (APSL), a sparse parametric imaging algorithm that reconstructs the 3D positions and activities of multiple gamma-ray point sources. Using a handheld gamma-ray detector array and up to four 8 μCi 137 Cs gamma-ray sources, we performed both source-search and source-separation experiments in an indoor laboratory environment. In the majority of the source-search measurements, APSL reconstructed the correct number of sources with position accuracies of ~20 cm and activity accuracies (unsigned) of ~20%, given measurement times of two to three minutes and distances of closest approach (to any source) of ~20 cm. In source-separation measurements where the detector could be moved freely about the environment, APSL was able to resolve two sources separated by 75 cm or more given only ~60 s of measurement time. In these source-separation measurements, APSL produced larger total activity errors of ~40%, but obtained source separation distances accurate to within 15 cm. We also compare our APSL results against traditional Maximum Likelihood-Expectation Maximization (ML-EM) reconstructions, and demonstrate improved image accuracy and interpretability using APSL over ML-EM. These results indicate that APSL is capable of accurately reconstructing gamma-ray source positions and activities using measurements from existing detector hardware.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗