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DOE OSTI2025

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗

DOE OSTI2020

Automated Fitting of a Semi-empirical Multiphase Equation of State for Carbon

The equation of state (EOS) of carbon is important in high explosive, geophysical, and inertial confinement fusion applications. Within the semi-empirical Sesame framework, the EOS of each phase is represented by a sum of cold, vibrational, and thermal electronic Helmholtz free energy contributions. Each phase has ~5-10 independent parameters that are adjusted to reproduce single-phase data (e.g., thermal expansion, isothermal compression) as well as experimentally- and computationally- derived phase boundaries. Manual calibration of the full multiphase EOS is arduous. We present our progress in development of automated EOS parameterization based on minimization of an objective function. Here, this function encodes deviation of model EOS results from experimental/computational benchmarks. Optimization is implemented as a combination of global (particle swarm) and local optimization techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Tunable quantum confinement and quantum dot photocathode

A tunable photocathode for use in vacuum electronic devices includes a nanostructured photoemission layer including quantum confined nanostructures, such as quantum dots. The quantum confined nanostructures can be tuned (e.g., prepared to have various characteristics or parameters) in order to independently optimize various characteristics of the electron beam emitted by the photocathode. For example, by changing the material composition, size and geometry of the quantum confined nanostructures, the energy levels of the quantum confined nanostructures in the photoemission layer can be tuned to provide a photocathode having a high quantum efficiency, low emittance, fast response time to incident light pulses, long operational lifetime, and increased environmental stability compared with conventional photocathodes and cathodes in vacuum electronic devices.

Moody, Nathan↗

DOE OSTI2025

Weak phonon coupling to nematic quantum critical mode in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2

Here, in this work, we investigate the softening of the in-plane transverse acoustic phonon driven by electronic nematicity in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2 using inelastic x-ray scattering, with a focus on the optimally doped sample (𝑥 = 0.31) sample—a system exhibiting signatures of a putative nematic quantum critical point and minimal disorder among iron pnictides. We observe only a modest softening of the phonon frequency and no evidence of critical damping, suggesting that the nematic quantum critical fluctuations couple only weakly to the lattice from our quantum critical model. Given the close proximity of the structural and magnetic transition temperatures in the underdoped sample—which implies that spin-nematic fluctuations couple strongly to the lattice—we conjecture that the quantum critical nematic fluctuations are predominantly orbital in origin.

Wu, S. [University of California, Berkeley, CA (Un↗

DOE OSTI2020

Complex Density Wave Orders and Quantum Phase Transitions in a Model of Square-Lattice Rydberg Atom Arrays

In this work, we describe the zero-temperature phase diagram of a model of a two-dimensional square-lattice array of neutral atoms, excited into Rydberg states and interacting via strong van der Waals interactions. Using the density-matrix renormalization group algorithm, we map out the phase diagram and obtain a rich variety of phases featuring complex density wave orderings, upon varying lattice spacing and laser detuning. While some of these phases result from the classical optimization of the van der Waals energy, we also find intrinsically quantum-ordered phases stabilized by quantum fluctuations. These phases are surrounded by novel quantum phase transitions, which we analyze by finite-size scaling numerics and Landau theories. Our work highlights Rydberg quantum simulators in higher dimensions as promising platforms to realize exotic many-body phenomena.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Quantum Routing and Entanglement Dynamics Through Bottlenecks

To implement arbitrary quantum circuits in architectures with restricted interactions, one may effectively simulate all-to-all connectivity by routing quantum information. We consider the entanglement dynamics and routing between two regions only connected through an intermediate “bottleneck” region with few qubits. In such systems, where the entanglement rate is restricted by a vertex boundary rather than an edge boundary of the underlying interaction graph, existing results such as the small incremental entangling theorem give only a trivial constant lower bound on the routing time (the minimum time to perform an arbitrary permutation). We significantly improve the lower bound on the routing time in systems with a vertex bottleneck. Specifically, for any system with two regions 𝐿,𝑅 with 𝑁 𝐿 ,𝑁 𝑅 qubits, respectively, coupled only through an intermediate region 𝐶 with 𝑁 𝐶 qubits, for any 𝛿 > 0 we show a lower bound of Ω⁢(𝑁$^{1−𝛿}_{𝑅}$/√𝑁 𝐿⁢ 𝑁 𝐶 ) on the Hamiltonian quantum routing time when using piecewise time-independent Hamiltonians, or time-dependent Hamiltonians subject to a smoothness condition. We also prove an upper bound on the average amount of bipartite entanglement between 𝐿 and 𝐶,𝑅 that can be generated in time 𝑡 by such architecture-respecting Hamiltonians in systems constrained by vertex bottlenecks, improving the scaling in the system size from 𝑂⁡(𝑁 𝐿⁢ 𝑡) to 𝑂⁡(√𝑁 𝐿⁢ 𝑡). As a special case, when applied to the star graph (i.e., one vertex connected to 𝑁 leaves), we obtain an Ω⁡(√𝑁 1−𝛿 ) lower bound on the routing time and on the time to prepare 𝑁/2 Bell pairs between the vertices. We also show that, in systems of free particles, we can route optimally on the star graph in time Θ⁡(√𝑁) using Hamiltonian quantum routing, obtaining a speedup over gate-based routing, which takes time Θ⁡(𝑁).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Indium segregation during III–V quantum wire and quantum dot formation on patterned substrates

We report a model for metalorganic vapor-phase epitaxy on non-planar substrates, specifically V-grooves and pyramidal recesses, which we apply to the growth of InGaAs nanostructures. This model—based on a set of coupled reaction-diffusion equations, one for each facet in the system—accounts for the facet-dependence of all kinetic processes (e.g., precursor decomposition, adatom diffusion, and adatom lifetimes) and has been previously applied to account for the temperature-, concentration-, and temporal-dependence of AlGaAs nanostructures on GaAs (111)B surfaces with V-grooves and pyramidal recesses. In the present study, the growth of In{sub 0.12}Ga{sub 0.88}As quantum wires at the bottom of V-grooves is used to determine a set of optimized kinetic parameters. Based on these parameters, we have modeled the growth of In{sub 0.25}Ga{sub 0.75}As nanostructures formed in pyramidal site-controlled quantum-dot systems, successfully producing a qualitative explanation for the temperature-dependence of their optical properties, which have been reported in previous studies. Finally, we present scanning electron and cross-sectional atomic force microscopy images which show previously unreported facetting at the bottom of the pyramidal recesses that allow quantum dot formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Quantum utility in simulating the real-time dynamics of the Fermi–Hubbard model using superconducting quantum computers

The Fermi–Hubbard model is a fundamental model in condensed matter physics that describes strongly correlated electrons. On the other hand, quantum computers are emerging as powerful tools for exploring the complex dynamics of these quantum many-body systems. In this work, we demonstrate the quantum simulation of the one-dimensional Fermi–Hubbard model using IBM's superconducting quantum computers, employing over 100 qubits. We introduce a first-order Trotterization scheme and extend it to an optimized second-order Trotterization for the time evolution in the Fermi–Hubbard model, specifically tailored for the limited qubit connectivity of quantum architectures, such as IBM's platforms. Notably, both Trotterization approaches are scalable and maintain a constant circuit depth at each Trotter step, regardless of the qubit count, enabling us to precisely investigate the relaxation dynamics in the Fermi–Hubbard model by measuring the expectation value of the Néel observable (staggered magnetization) for time-evolved quantum states. Lastly, our successful measurement of expectation values in such large-scale quantum many-body systems, especially at longer time scales with larger entanglement, highlights the quantum utility of superconducting quantum platforms over conventional classical approximation methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2011

2011 Quantum Control of Light & Matter Gordon Research Conference (July 31-August 5, 2011, Mount Holyoke College, South Hadley, MA)

Quantum control of light and matter is the quest to steer a physical process to a desirable outcome, employing constructive and destructive interference. Three basic questions address feasibility of quantum control: (1) The problem of controllability, does a control field exist for a preset initial and target state; (2) Synthesis, constructively finding the field that leads to the target; and (3) Optimal Control Theory - optimizing the field that carries out this task. These continue to be the fundamental theoretical questions to be addressed in the conference. How to realize control fields in the laboratory is an ongoing challenge. This task is very diverse viewing the emergence of control scenarios ranging from attoseconds to microseconds. How do the experimental observations reflect on the theoretical framework? The typical arena of quantum control is an open environment where much of the control is indirect. How are control scenarios realized in dissipative open systems? Can new control opportunities emerge? Can one null decoherence effects? An ideal setting for control is ultracold matter. The initial and final state can be defined more precisely. Coherent control unifies many fields of physical science. A lesson learned in one field can reflect on another. Currently quantum information processing has emerged as a primary target of control where the key issue is controlling quantum gate operation. Modern nonlinear spectroscopy has emerged as another primary field. The challenge is to unravel the dynamics of molecular systems undergoing strong interactions with the environment. Quantum optics where non-classical fields are to be generated and employed. Finally, coherent control is the basis for quantum engineering. These issues will be under the limelight of the Gordon conference on Quantum Control of Light and Matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

The 1.6 Å resolution structure of a FRET-optimized Cerulean fluorescent protein

The high resolution X-ray structure of the cyan fluorescent protein mCerulean3 demonstrates that different combinations of correlated residue substitutions can provide near optimum quantum yield values for fluorescence. Genetically encoded cyan fluorescent proteins (CFPs) bearing a tryptophan-derived chromophore are commonly used as energy-donor probes in Förster resonance energy transfer (FRET) experiments useful in live cell-imaging applications. In recent years, significant effort has been expended on eliminating the structural and excited-state heterogeneity of these proteins, which has been linked to undesirable photophysical properties. Recently, mCerulean3, a descendant of enhanced CFP, was introduced as an optimized FRET donor protein with a superior quantum yield of 0.87. Here, the 1.6 Å resolution X-ray structure of mCerulean3 is reported. The chromophore is shown to adopt a planar trans configuration at low pH values, indicating that the acid-induced isomerization of Cerulean has been eliminated. β-Strand 7 appears to be well ordered in a single conformation, indicating a loss of conformational heterogeneity in the vicinity of the chromophore. Although the side chains of Ile146 and Leu167 appear to exist in two rotamer states, they are found to be well packed against the indole group of the chromophore. The Ser65 reversion mutation allows improved side-chain packing of Leu220. A structural comparison with mTurquoise2 is presented and additional engineering strategies are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Solving the homogeneous Bethe-Salpeter equation with a quantum annealer

The homogeneous Bethe-Salpeter equation (hBSE), describing a bound system in a genuinely relativistic quantum-field theory framework, was solved for the first time by using a D-Wave quantum annealer. After applying standard techniques of discretization, the hBSE, in ladder approximation, can be formally transformed in a generalized eigenvalue problem (GEVP), with two square matrices: one symmetric and the other nonsymmetric. The latter matrix poses the challenge of obtaining a suitable formal approach for investigating the GEVP by means of a quantum annealer, i.e., to recast it as a quadratic unconstrained binary optimization problem. A broad numerical analysis of the proposed algorithms, applied to matrices of dimension up to 64, was carried out by using both the simulated-annealing package and the D-Wave . The numerical results very nicely compare with those obtained with standard classical algorithms, and also show interesting scalability features. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Preparation and application of Mn-Doped Zn0.5Cd0.5S @ ZnS nanorods with high quantum yield as sensitive fluorescence probe for detection of glucose

Highlights: • Mn:ZCS@ZnS NRs are successfully synthesized by a facile thermal decomposition approach. • Mn:ZCS@ZnS NRs exhibit high photoluminescence with quantum yield reaching up to 85%. • Mn:ZCS@ZnS NRs with high quantum yield can be used as sensitive probe for glucose detection. - Abstract: Blood glucose level is a crucial clinical index of monitoring diabetes patients. Glucose sensors based on fluorescent quantum dots have received extensive attention. Herein, a highly photoluminescent Mn-doped Zn{sub 0.5}Cd{sub 0.5}S capped ZnS nanorods (Mn:ZCS@ZnS NRs) are successfully synthesized by a facile thermal decomposition approach. The maximum fluorescence quantum yield (QY) of as-prepared Mn:ZCS@ZnS NRs enable to reach 85% by optimizing Mn-doping level, temperature, time and ZnS coating. The results of probe experiments for glucose indicate that H{sub 2}O{sub 2} generated from the oxidation of glucose in presence of glucose oxidase (GOD) can lead to a pronounced decrease of fluorescence intensity of Mn:ZCS@ZnS NRs samples. Two distinct linear detections within the range from 50 μM to 300 μM and from 200 μM to 1000 μM are obtained and the limit of detection can reach to 100 nM. Preliminary study exhibits that Mn:ZCS@ZnS nanorods with high fluorescence quantum yield can be used as an efficient fluorescent probe for glucose detection.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Ion-chain sympathetic cooling and gate dynamics

Sympathetic cooling is a technique often employed to mitigate motional heating in trapped-ion quantum computers. However, choosing system parameters such as number of coolants and cooling duty cycle for optimal gate performance requires evaluating trade-offs between motional errors and other slower errors such as qubit dephasing. The optimal parameters depend on cooling power, heating rate, and ion spacing in a particular system. In this study, we aim to analyze best practices for sympathetic cooling of long chains of trapped ions using analytical and computational methods. We use a case study to show that optimal cooling performance is achieved when coolants are placed at the center of the chain and provide a perturbative upper bound on the cooling limit of a mode given a particular set of cooling parameters. In addition, using computational tools, we analyze the trade-off between the number of coolant ions in a chain and the center-of-mass mode heating rate. We also show that cooling as often as possible when running a circuit is optimal when the qubit coherence time is otherwise long. These results provide a roadmap for how to choose sympathetic cooling parameters to maximize circuit performance in trapped-ion quantum computers using long chains of ions.

Cooling & trapping↗

DOE OSTI2011

High Extraction Phosphors for Solid State Lighting

We have developed high-index, high efficiency bulk luminescent materials and novel nano-sized phosphors for improved solid-state white LED lamps. These advances can potentially contribute to reducing the loss in luminous efficiencies due to scattering, re-absorption, and thermal quenching. The bulk and nanostructured luminescent materials investigated are index matched to GaN and have broad and size-tunable absorption bands, size and impurity tuned emission bands, size-driven elimination of scattering effects, and a separation between absorption and emission bands. These innovations were accomplished through the use of novel synthesis techniques suitable for high volume production for LED lamp applications. The program produced a full-color set of high quantum yield phosphors with high chemical stability. In the bulk phosphor study, the ZnSeS:Cu,Ag phosphor was optimized to achieve >91% efficiency using erbium (Er) and other activators as sensitizers. Detailed analysis of temperature quenching effects on a large number of ZnSeS:Cu,Ag,X and strontium- and calcium-thiogallate phosphors lead to a breakthrough in the understanding of the anti-quenching behavior and a physical bandgap model was developed of this phenomena. In a follow up to this study, optimized phosphor blends for high efficiency and color performance were developed and demonstrated a 2-component phosphor system with good white chromaticity, color temperature, and high color rendering. By extending the protocols of quantum dot synthesis, large nanocrystals, greater than 20 nm in diameter were synthesized and exhibited bulk-like behavior and blue light absorption. The optimization of ZnSe:Mn nanophosphors achieved ~85% QE The limitations of core-shell nanocrystal systems were addressed by investigating alternative deltadoped structures. To address the manufacturability of these systems, a one-pot manufacturing protocol was developed for ZnSe:Mn nanophosphors. To enhance the stability of these material systems, the encapsulation of ZnSeS particle phosphors and ZnSeS screens with Al 2 O 3 and TiO 2 using ALD was shown to improve the stability by >8X and also increased the luminescence efficiency due to improved surface passivation and optical coupling. A large-volume fluidized bed ALD system was designed that can be adapted to a commercial ALD or vapor deposition system. Throughout the program, optical simulations were developed to evaluate and optimize various phosphor mixtures and device configurations. For example, to define the scattering properties of nanophosphors in an LED device or in a stand-off screen geometry. Also this work significantly promoted and assisted in the implementation of realistic phosphor material models into commercial modeling programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Fast decay of classification error in variational quantum circuits

Variational quantum circuits (VQCs) have shown great potential in near-term applications. However, the discriminative power of a VQC, in connection to its circuit architecture and depth, is not understood. To unleash the genuine discriminative power of a VQC, we propose a VQC system with the optimal classical post-processing—maximum-likelihood estimation on measuring all VQC output qubits. Via extensive numerical simulations, we find that the error of VQC quantum data classification typically decays exponentially with the circuit depth, when the VQC architecture is extensive—the number of gates does not shrink with the circuit depth. This fast error suppression ends at the saturation towards the ultimate Helstrom limit of quantum state discrimination. On the other hand, non-extensive VQCs such as quantum convolutional neural networks are sub-optimal and fail to achieve the Helstrom limit, demonstrating a trade-off between ansatz complexity and classification performance in general. To achieve the best performance for a given VQC, the optimal classical post-processing is crucial even for a binary classification problem. To simplify VQCs for near-term implementations, we find that utilizing the symmetry of the input properly can improve the performance, while oversimplification can lead to degradation.

Zhang, Bingzhi↗

DOE OSTI2014

General method for simultaneous optimization of light trapping and carrier collection in an ultra-thin film organic photovoltaic cell

We describe a general method for maximizing the short-circuit current in thin planar organic photovoltaic (OPV) heterojunction cells by simultaneous optimization of light absorption and carrier collection. Based on the experimentally obtained complex refractive indices of the OPV materials and the thickness-dependence of the internal quantum efficiency of the OPV active layer, we analyze the potential benefits of light trapping strategies for maximizing the overall power conversion efficiency of the cell. This approach provides a general strategy for optimizing the power conversion efficiency of a wide range of OPV structures. In particular, as an experimental trial system, the approach is applied here to a ultra-thin film solar cell with a SubPc/C{sub 60} photovoltaic structure. Using a patterned indium tin oxide (ITO) top contact, the numerically optimized designs achieve short-circuit currents of 0.790 and 0.980 mA/cm{sup 2} for 30 nm and 45 nm SubPc/C{sub 60} heterojunction layer thicknesses, respectively. These values correspond to a power conversion efficiency enhancement of 78% for the 30 nm thick cell, but only of 32% for a 45 nm thick cell, for which the overall photocurrent is actually higher. Applied to other material systems, the general optimization method can elucidate if light trapping strategies can improve a given cell architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms

Abstract Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea originated with Adaptive Derivative-Assembled Problem-Tailored variational quantum eigensolver (ADAPT-VQE), an algorithm that iteratively grows the state preparation circuit operator by operator, with each new operator accompanied by a new variational parameter, and where all parameters acquired thus far are optimized in each iteration. In ADAPT-VQE and other adaptive VQAs that followed it, it has been shown that initializing parameters to their optimal values from the previous iteration speeds up convergence and avoids shallow local traps in the parameter landscape. However, no other data from the optimization performed at one iteration is carried over to the next. In this work, we propose an improved quasi-Newton optimization protocol specifically tailored to adaptive VQAs. The distinctive feature in our proposal is that approximate second derivatives of the cost function are recycled across iterations in addition to optimal parameter values. We implement a quasi-Newton optimizer where an approximation to the inverse Hessian matrix is continuously built and grown across the iterations of an adaptive VQA. The resulting algorithm has the flavor of a continuous optimization where the dimension of the search space is augmented when the gradient norm falls below a given threshold. We show that this inter-optimization exchange of second-order information leads the approximate Hessian in the state of the optimizer to be consistently closer to the exact Hessian. As a result, our method achieves a superlinear convergence rate even in situations where the typical implementation of a quasi-Newton optimizer converges only linearly. Our protocol decreases the measurement costs in implementing adaptive VQAs on quantum hardware as well as the runtime of their classical simulation.

Ramôa, Mafalda (ORCID:0000000302187801)↗

DOE OSTI2011

On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin I = 1

Elementary logical operators (selective rotation, Fourier transform, controllable phase shift, and SUM gate) are considered for a quantum computer based on three-level systems (qutrits) represented by nuclear spins I = 1 under nuclear magnetic resonance conditions. The computer simulation of the realization of these operators by means of simple and composite selective radiofrequency (RF) pulses and optimized RF pulses is performed. The time dependence of the amplitude of last pulses is found by numerical optimization at different durations. Two variants are proposed for realization of a two-qutrit SUM gate by using one-qutrit or two-qutrit optimized RF pulses. The calculated time dependences of realization errors were used to study the time optimality of different methods for obtaining gates, proposed earlier and in this paper. The advantages and disadvantages of each of the methods are evaluated for different values of physical parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗