Integrated design and optimization of microelectronic devices
A genetic algorithm is used for design of infrared filters and in the understanding of the material structure of a resonant tunneling diode.
quantum device heterostructure transports↗
SEARCH · Engineering Papers
Results for “quantum materials”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations
Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Direct Observation of Ultrafast Defect-Bound and Free Exciton Dynamics in Defect-Engineered WS 2 Monolayers
Defects in two-dimensional transition metal dichalcogenides (TMDCs) broadly affect their optical and electronic properties. Directly capturing the ultrafast processes of exciton trapping and defect-bound exciton formation is crucial for understanding and advancing defect-mediated optoelectronics and quantum technologies. However, the weak transient optical absorption of defect-bound excitons has limited their experimental observation to date. Here, we report the direct observation of the ultrafast dynamics of defect-bound excitons in monolayer WS 2 crystals with a high density of monosulfur vacancies (V S ) and W-site defect complexes (S W V S ) resulting from synthesis by alkali metal halide-assisted chemical vapor deposition. The dynamics of excitons bound to these defects, along with their coherent interactions with free excitons, are elucidated using ultrafast optical spectroscopy. Using above band-edge photoexcitation, we find that both free and defect-bound excitons simultaneously form within 300 fs from hot carrier relaxation. The defect-bound excitons exhibit shorter lifetimes than free excitons, leading to a population difference of the corresponding excitonic states and free exciton trapping within a 1–100 ps window. Band-edge photoexcitation of free and defect-bound exciton states reveals ultrafast interconversion within ∼150 fs (comparable to our temporal resolution), indicating possible coherent coupling between these states. We further demonstrate efficient up-conversion of defect-bound excitons to free excitons with photon energies up to ∼300 meV below the free exciton resonance. In conclusion, these findings provide insights into the ultrafast dynamics of defect-bound excitons in TMDCs and their coupling with free excitons, which are relevant to defect-engineered optoelectronic, quantum photonic, and valleytronic applications.
36 MATERIALS SCIENCE↗
Pushing the Boundaries of Coherence in Superconducting Quantum Systems at the SQMS Center for Computing, Sensing, and Metrology
This talk will highlight recent advances at the SQMS Center in understanding and mitigating decoherence in superconducting quantum systems, focusing on both transmon qubits and 3D superconducting cavities. I will present results from systematic studies of materials and devices, aimed at identifying key sources of loss: including two-level systems (TLS), quasiparticles, and other noise mechanisms. These studies span microwave loss characterization in materials such as niobium, tantalum, aluminum, and their native oxides, as well as substrate losses in silicon and sapphire. Using both qubits and cavities, we disentangle subsystem contributions to loss and develop a hierarchy of mitigation strategies. Through these efforts, we have achieved transmon coherence times exceeding one millisecond. I will also present investigations into quasiparticle dynamics, including bursts observed in qubits located above ground and in the Gran Sasso underground laboratory. Additional studies explore temperature dependence to distinguish between TLS and quasiparticle losses, and reveal that applying a magnetic field can reduce temporal T1 fluctuations in transmons. Building on these results, we demonstrate a record-coherence two-cell cavity-qudit system with coherence times exceeding 20 milliseconds. By leveraging sideband interactions and error-resilient protocols including measurement-based correction and post-selection, we achieve high-fidelity quantum state control. This includes preparation of Fock states up to N = 20 with fidelities over 95%, and two-mode entanglement with coherence-limited fidelities reaching 99.9% after post-selection. These achievements position the SQMS platform as a powerful foundation for scalable quantum information processing and high-dimensional qudit encodings. Finally, I will discuss how these ultra-coherent systems are being deployed in emerging quantum sensing applications, including dark matter searches and gravitational wave detection.
Roy, Tanay [Fermilab]↗
Corrugated Quantum Well Infrared Photodetectors and Arrays
Quantum well infrared photodetectors (QWIPs) have many advantages in infrared detection, mainly due to the mature Ill-V material technology. The employment of the corrugation structure further advances the technology by providing a simple, yet efficient light-coupling scheme. A C-QWIP enjoys the same flexibility as a detector with intrinsic normal incident absorption. In this paper, we will discuss the utilities of C-QWIPs in different applications, including two-color detection and polarization-sensitive detection. Besides practical applications, C-QWIPs are also useful in detector characterization. They can be used for measuring the absorption coefficient of light propagating parallel to the layers under bias and providing information on the energy resolved photoconductive gain. These two quantities have never been measured before. Based on the corrugation design, we have made several modifications that further improve the detector sensitivity without increasing its complexity. Other than the C-QWIP structure, we also continue searching for other sensitive detector architectures. In a quantum grid infrared photodetector, 3-dimensional electron confinement can be achieved, with which the detector is able to absorb light in all directions. At the same time, the photoconductive gain can also be improved. We further improve the design using a blazed structure. All the experimental results are supported by a rigorous electromagnetic modal transmission-line theory developed especially for these types of structures. Preliminary thermal imaging using C-QWIP FPAs validates the advantages of the present approach.
Choi, K. K.↗
Nanodiamonds in Advancing Biomedical Sciences
Nanodiamonds (NDs), tetrahedral carbon frameworks with size ranging from 1 to 100 nanometers, have gained growing attention in recent years due to their distinct optical, thermal, and mechanical properties compared to other carbon nanomaterials (e.g., graphene, carbon nanotubes, carbon dots). Combined with a high surface-to-volume ratio and tunable and chemically versatile surfaces, these support broad applications across catalysis, electronics, and life sciences. Moreover, the biocompatible characteristics of NDs enable their controllable interfacial interactions with biological systems, positioning them as excellent candidates for advancing cutting-edge biomedical sciences, particularly through the engineering of efficient material-biointerfaces that facilitate optimal interactions with biological systems. Among various forms of NDs, fluorescent nanodiamonds (FNDs) have emerged as some of the most impactful and rapidly advancing materials, demonstrating strong potential in ultrasensitive spin-enhanced bioimaging, high-precision biosensing, traceable drug delivery, and quantum-enabled biomedical technologies. This Perspective introduces the key principles underlying NDs and FNDs, including their structural properties, synthesis methods, and surface functionalization strategies. It also highlights emerging biomedical applications of NDs and FNDs, with particular emphasis on neurological disorders. Last, the article discusses current challenges in advancing NDs as a multifunctional platform for neural therapies with translational potential toward clinical trials.
36 MATERIALS SCIENCE↗
Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases
The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electronic anisotropy and rotational symmetry breaking at a Weyl semimetal/spin ice interface
In magnetic pyrochlore materials, the interplay of spin-orbit coupling, electronic correlations, and geometrical frustration gives rise to exotic quantum phases, including topological semimetals and spin ice. While these phases have been observed in isolation, the interface-driven phenomena emerging from their interaction have never been realized previously. Here, we report on the discovery of interfacial electronic anisotropy and rotational symmetry breaking at a heterostructure consisting of the Weyl semimetal Eu 2 Ir 2 O 7 and spin ice Dy 2 Ti 2 O 7 . Subjected to magnetic fields, we unveil a sixfold anisotropic transport response that is theoretically accounted by a Kondo-coupled heterointerface, where the spin ice’s field-tuned magnetism induces electron scattering in the Weyl semimetal’s topological Fermi-arc states. Furthermore, at elevated magnetic fields, we reveal a twofold anisotropic response indicative of the emergence of a symmetry-broken many-body state. This discovery showcases the potential of pyrochlore frustrated magnet/topological semimetal heterostructures in search of emergent interfacial phenomena.
Science & Technology - Other Topics↗
Low-Noise Submillimeter-Wave Diode
Low noise achieved without usual high resistance. Barrier of p-type material placed between metal anode and heavily-doped gallium arsenide. Ntype epitaxial layer eliminated. Barrier prevents quantum tunneling of electrons between semiconductor and metal. Higher breakdown structure provided.
Mattauch, R. J.↗
Long-wave infrared (LWIR) detectors based on III-V materials
Future NASA missions for earth observation and planetary science require large photovoltaic detector arrays with high performance in the long wavelength region to 18 microns and at operating temperatures above 65 K where single-cycle long-life cryocoolers are being developed. Since these detector array requirements exceed the state of current HgCdTe technology, alternative detector materials are being investigated as a possible option for future missions. Advanced growth techniques (e.g., MBE and MOCVD) of column III-V semiconductors have opened opportunities for engineering new detector materials and device structures. The technical approaches under investigation at JPL (with university and industry participation) include: quantum well infrared photodetectors, heterojunction internal photoemission (HIP) photodetectors, type-II strained layer superlattices, and nipi doping superlattices. Each of these options are briefly described with some of their pros and cons. A more detailed description is given for the HIP approach being pioneered at JPL.
Maserjian, Joseph↗
Simulated rarefied entry of the Galileo probe into the atmosphere of Jupiter
Flow properties and aerodynamics are computed with a direct simulation Monte Carlo (DSMC) method for rarefied entry of the Galileo Probe into the atmosphere of Jupiter. Accurate predictions of vehicle drag coefficients are needed in order to assess atmospheric properties from the onboard Atmosphere Structure Experiment where highly-sensitive accelerometers will measure the drag force to within 10-6 barr during the initial entry phase at high altitudes. The corresponding flow rarefraction extends from the free molecule limit to the near continuum transition regime (Re less than 1000). Simulation results indicate that C(sub D) varies from 2.1 at the free molecule limit down to 1.6 at Re(infinity) = 1,000. Temperatures, densities, and internal energies throughout the flow field were also computed at each altitude ranging from 735 km to 353 km above the 1 barr level in the Jovian atmosphere. Surface heating and temperatures of the probe were computed directly in the DSMC code by assuming radiative equilibrium. Material response was re-asssessed accurately during entry by accounting for conductivity, heat capacity, and pyrolysis which led to surface material mass efflux several times that of the freestream mass influx. The simulation also accounted for the quantum nature of the rotational energy mode of the dominant atmospheric species H2 through partial internal excitation in the freestream gas.
Hass, Brian L.↗
Computational Nanomechanics of Carbon Nanotubes and Composites
Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.
Srivastava, Deepak↗
Nonlinear absorption properties of AlGaAs/GaAs multiple quantum wells grown by metalorganic chemical vapor deposition
The nonlinear absorption properties of the excitonic resonances associated with multiple quantum wells (MQWs) in AlGaAs/GaAs grown by metalorganic chemical vapor deposition are reported. The dependence of the saturation properties on growth parameters, especially growth temperature, and the well width are described. The minimum measured saturation intensity for these materials is 250 W/sq cm, the lowest reported value to date. The low saturation intensities are the result of excellent minority carrier properties. A systematic study of minority carrier lifetimes in quantum wells are reported. Lifetimes range from 50-350 ns depending on growth temperature and well width. When corrected for lateral diffusion effects and the measured minority carrier lifetime, the saturation data suggest that saturation intensities as low as 2.3 W/sq cm can be achieved in this system. The first measurements of the dependence of the exciton area and the magnitude of the excitonic absorption on well width are prsented. The growth of MQW structures on transparent GaP substrates is demonstrated and the electroabsorption properties of these structures are reviewed.
Lee, Hsing-Chung↗
Solar Spectrum Conversion for an Algae Bioreactor (CRADA Final Report)
This project focused on developing advanced optical coatings to improve solar energy utilization. The research aimed to create lanthanide-doped upconversion nanoparticles (UCNPs) capable of capturing unused near-infrared (NIR) light from the sun and converting it into visible light (blue and red photons) that can be used for photosynthesis. The primary goal was to identify, synthesize, and integrate highly efficient UCNPs into a transparent thin-film device. Through a comprehensive workflow involving computer simulations, high-throughput robotic synthesis, and detailed optical characterization, the project successfully developed a high-performance material. The key technical achievement was the creation of a core-shell UCNP (NaYF₄:20%Yb³⁺, 2%Er³⁺ coated with a 10 nm NaYF₄ shell) that demonstrated a quantum yield of 3.2% for converting 980 nm NIR light into visible light. Transparent thin films fabricated from these nanoparticles showed excellent optical properties, confirming their potential for practical applications. This research adds to the scientific understanding of energy transfer in lanthanide materials and demonstrates a technically effective method for creating efficient light-converting coatings. The primary benefit to the public lies in the potential for these coatings to enhance the efficiency of solar-driven processes, such as boosting the growth of algae in photobioreactors for biofuel production.
14 SOLAR ENERGY↗
Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock
Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Time-dependent perturbation of a two-state quantum system by a sinusoidal field
Different methods for solving the 'two-level problem' are discussed, namely, the problem of what happens to a material system having only two nondegenerate energy levels when it is perturbed by an electromagnetic field that varies with time in a monochromatic sinusoidal fashion. The various methods discussed include: (1) the Sen Gupta technique using nondegenerate Rayleigh-Schroedinger perturbation theory, (2) the Salwen-Winter-Shirley partitioning perturbation technique, (3) the Shirley and series degenerate Rayleigh-Schroedinger expansion, (4) the degenerate Rayleigh-Schroedinger technique for considering high frequency fields, and (5) the singular perturbation expansion technique.
Dion, D. R.↗
New processes and materials for ultraviolet detection with solid state devices
The three major effects that degrade external responsivity of silicon from the 1/lambda theoretical curve for a quantum detector are: surface reflectance, surface recombination, and junction depth. Since the p-n junction must be very shallow, problems relating to surface are further enhanced. MOS type of processing is necessary. HCl oxides and numerous acid clean-ups are utilized in order to obtain a contamination free surface with low Qss levels. Stringent process controls such as CV shifts, spreading resistance measurements, thickness monitoring etc., are used to analyze the surface contaminations, surface mobile charges, surface concentrations, junction depth, oxide thickness etc. Low surface concentrations of 10 to the 18th atoms/cu cm are achieved by low temperature boron nitride depositions. Shallow junction depths of the order of a few tenths of a micron are achieved by low temperature controlled diffusions. In order to improve breakdown characteristics of these shallow junction devices, field plate and deep diffused p(+) ring geometries are used.
Chopra, D.↗
Extended spin relaxation times of optically addressed vanadium defects in silicon carbide at telecommunication frequencies
Optically interfaced solid-state defects are promising candidates for quantum communication technologies. The ideal defect system would feature bright telecom emission, long-lived spin states, and a scalable material platform, simultaneously. Here, in this study, we use one such system, vanadium (V 4+ ) in silicon carbide, to establish a potential telecom spin-photon interface within a mature semiconductor host. This demonstration of efficient optical spin polarization and readout facilitates all-optical measurements of temperature-dependent spin relaxation times (T 1 ). By using this technique, and lowering the temperature from approximately 2 K to approximately 100 mK, we observe a remarkable 4-orders-of-magnitude increase in spin T 1 across all measured sites, with site-specific values ranging from 57.1 ms to 27.9 s. Furthermore, we identify the underlying relaxation mechanisms, which involve a two-phonon Orbach process, indicating the opportunity for strain tuning to enable qubit operation at higher temperatures. These results position V 4+ in SiC as a prime candidate for scalable quantum nodes in future quantum networks.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗