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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.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ultrafast carrier dynamics in multiple quantum well p–i–n photodiodes

Quantum well (QW) structures are widely used in lasers, semiconductor optical amplifiers, and modulators, enabling their monolithic integration on the same substrate. As optoelectronic systems evolve to meet the growing bandwidth demands in the terahertz regime, a deep understanding of ultrafast carrier dynamics in QW structures becomes essential. We introduce a comprehensive model to analyze the ultrafast dynamics of interband photo-excited carriers in QW p–i–n structures and to calculate their frequency response. This model characterizes the entire photocarrier transport process, including carrier escape from QWs and movement across heterojunction interfaces. Additionally, we outline theoretical methods for calculating carrier escape times from both QWs and heterojunction interfaces. Using a GaAs/AlGaAs QW p–i–n structure as a case study, we discuss the effects of carrier escape times from QWs and heterojunction interfaces, as well as carrier transit time through the intrinsic region, on the frequency response of QW p–i–n structures.

Electronic band structure↗
DOE OSTI2024

Atomic-Scale Characterization of Dilute Dopants in Topological Insulators via STEM–EDS Using Registration and Cell Averaging Techniques

Magnetic dopants in three-dimensional topological insulators (TIs) offer a promising avenue for realizing the quantum anomalous Hall effect (QAHE) without the necessity for an external magnetic field. Understanding the relationship between site occupancy of magnetic dopant elements and their effect on macroscopic property is crucial for controlling the QAHE. By combining atomic-scale energy-dispersive X-ray spectroscopy (EDS) maps obtained by aberration-corrected scanning transmission electron microscopy (AC-STEM) and novel data processing methodologies, including semi-automatic lattice averaging and frame registration, we have determined the substitutional sites of Mn atoms within the 1.2% Mn-doped Sb 2 Te 3 crystal. More importantly, the methodology developed in this study extends beyond Mn-doped Sb 2 Te 3 to other quantum materials, traditional semiconductors, and even electron irradiation sensitive materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Valley-Mediated Singlet- and Triplet-Polaron Interactions and Quantum Dynamics in a Doped WSe 2 Monolayer

In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form Fermi polaron quasiparticles. When there are two distinct Fermi seas, as is the case in WSe 2 , there are two flavors of lowest-energy (attractive) polarons—singlet and triplet—where the exciton is coupled to the Fermi sea in the same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves with doping density and determine the condition under which stable Fermi polarons form. Because of the large oscillator strength associated with these resonances, intrinsic quantum dynamics of polarons as well as valley coherence between coupled singlet- and triplet polarons occur on subpicosecond timescales. Surprisingly, we find that a dark-to-bright state conversion process leads to a particularly long-lived singlet polaron valley polarization, persisting up to 200–800 ps. Valley coherence between the singlet- and triplet polaron is correlated with their energy fluctuations. In conclusion, our finding provides valuable guidance for the electrical and optical control of spin and valley indexes in atomically thin semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Direct‐Write Printed Contacts to Layered and 2D Materials

Advancements in fabrication methods have shaped new computing device technologies. Among these methods, depositing electrical contacts to the channel material is fundamental to device characterization. Novel layered and 2D materials are promising for next-generation computing electronic channel materials. Direct-write printing of conductive inks is introduced as a surprisingly effective, significantly faster, and cleaner method to contact different classes of layered materials, including graphene (semi-metal), MoS 2 (semiconductor), Bi-2212 (superconductor), and Fe 5 GeTe 2 (metallic ferromagnet). Based on the electrical response, the quality of the printed contacts is comparable to what is achievable with resist-based lithography techniques. These devices are tested by sweeping gate voltage, temperature, and magnetic field to show that the materials remain pristine post-processing. This work demonstrates that direct-write printing is an agile method for prototyping and characterizing the electrical properties of novel layered materials.

2D materials↗
DOE OSTI2024

Sustainability pathways for perovskite photovoltaics

Solar energy is the fastest-growing source of electricity generation globally. As deployment increases, photovoltaic (PV) panels need to be produced sustainably. Therefore, the resource utilization rate and the rate at which those resources become available in the environment must be in equilibrium while maintaining the well-being of people and nature. Metal halide perovskite (MHP) semiconductors could revolutionize PV technology due to high efficiency, readily available/accessible materials and low-cost production. Here we outline how MHP-PV panels could scale a sustainable supply chain while appreciably contributing to a global renewable energy transition. Further, we evaluate the critical material concerns, embodied energy, carbon impacts and circular supply chain processes of MHP-PVs. The research community is in an influential position to prioritize research efforts in reliability, recycling and remanufacturing to make MHP-PVs one of the most sustainable energy sources on the market.

14 SOLAR ENERGY↗
DOE OSTI2025

Multiple Carrier Generation at an Exceptionally Low Energy Threshold

Multiple carrier generation (MCG), a process wherein two or more carriers are generated from a single high-energy absorbed photon, holds immense promise for quantum sensing, metrology, low-threshold lasers, and photovoltaics. Despite its potential, MCG has faced obstacles such as low efficiency and a high threshold photon energy at least twice the band gap (2?Eg) of the semiconductor, limiting its application only to a class of materials with low Eg. Here, we present a new approach that overcomes this limitation by leveraging carrier-donor scattering to excite secondary electrons from donor states strategically positioned below the conduction band. Our method relies on strong Coulomb interaction, reduced dielectric screening, slow hot carrier cooling, and strictly follows the energy conservation rules. We experimentally demonstrated this idea in a model system of monolayer (1L) MoS2 by exploiting electron-donating chalcogen vacancy states. We observed an exceptionally low MCG threshold of ~1.12?Eg for the first time in 1L MoS2. Remarkably, the quantum yield can be further increased to >3 by increasing the photon energy to 1.65?Eg, representing a substantial advancement over existing methods. Our findings extend the horizon of MCG into next-generation high-performance optoelectronic devices with an on-demand operating spectral range spanning from infrared to ultraviolet.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2024

Optimization of Structurally Enhanced Solder Transient Liquid Phase Bonding

High temperature packaging technologies are a necessity for high temperature capable devices. SAC305 solder has an operational limit of 174°C imposed by creep effects which aligns well with current junction temperature limits of 175°C. Wide band gap semiconductor materials have the potential to reach junction temperatures of up to 800°C that are not currently attainable with significant reliability. Capitalizing on this potential will requires substrates and attachments that can operate well beyond the current 175°C standard. Silver sintering pastes have received widespread interest as a high temperature attachment alternative. However, the process requires high pressure bonding in an inert environment to achieve acceptable bond quality. Transient liquid phase (TLP) sintering is capable of good bond quality without pressure requirements but suffers from low thermal conductivity and only slightly reduced cost compared to silver sintering. SAC305 solder contains the same constituent materials for TLP as available copper-tin TLP sintering paste. By introducing engineered surface structures into the bond, intermetallic formation can be accelerated producing a bond similar to TLP sintering but in an ambient environment and for reduced cost. While this process has been demonstrated, it has not yet been optimized. Currently bonds are formed using a 75 μm stencil on substrate surface structures 24 μm tall, covering 19% of the bonding area. The process takes about 4 hours not including the formation of surface structures. Here, this study will center on the effects of stencil thickness and coating methods. Samples will be analyzed by scanning acoustic microscopy, die shear testing and cross sectional scanning acoustic microscopy.

42 ENGINEERING↗
DOE OSTI2024

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Thermal Conversion of Ultrathin Nickel Hydroxide for Wide Band Gap 2D Nickel Oxides

Wide band gap (WBG) semiconductors (E g > 2.0 eV) are integral to the advancement of next-generation electronics, optoelectronics, and power industries owing to their capability for high-temperature operation, high breakdown voltage, and efficient light emission. Enhanced power efficiency and functional performance can be attained through miniaturization, specifically via the integration of device fabrication into a two-dimensional (2D) structure enabled by WBG 2D semiconductors. However, as an essential subgroup of WBG semiconductors, 2D transition metal oxides (TMOs) remain largely underexplored in terms of physical properties and applications in 2D optoelectronic devices, primarily due to the scarcity of sufficiently large 2D crystals. Thus, our goal is to develop synthesis pathways for 2D TMOs possessing large crystal domains (e.g., >10 μm), expanding the 2D TMO family and providing insights for future engineering of 2D TMOs. Here, we demonstrate the synthesis of WBG 2D nickel oxide (NiO) (E g > 2.7 eV) thermally converted from 2D nickel hydroxide (Ni(OH) 2 ) with a lateral domain size larger than 10 μm. Moreover, the conversion process is investigated using various microscopic techniques, such as atomic force microscopy, Raman spectroscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy, providing significant insights into morphology and structural variations under different oxidative conditions. The electronic structure of the converted Ni x O y is further investigated using multiple soft X-ray spectroscopies, such as X-ray absorption and emission spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Properties of Electronic Materials

This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗
DOE OSTI2025

Anomalously slow hot carrier cooling and insulator-to-metal transition in a photo-doped Mott insulator

Photo-doped Mott insulators can exhibit novel photocarrier transport and relaxation dynamics and non-equilibrium phases. However, time-resolved real-space imaging of these processes are still lacking. Here, we use scanning ultrafast electron microscopy (SUEM) to directly visualize the spatial-temporal evolution of photoexcited species in a spin-orbit assisted Mott insulator α-RuCl 3 . At low optical fluences, we observe extremely long hot photocarrier transport time over one nanosecond, almost an order of magnitude longer than any known values in conventional semiconductors. At higher optical fluences, we observe nonlinear features suggesting a photo-induced insulator-to-metal transition, which is unusual in a large-gap Mott insulator. Our results demonstrate the rich physics in a photo-doped Mott insulator that can be extracted from spatial-temporal imaging and showcase the capability of SUEM to sensitively probe photoexcitations in strongly correlated electron systems.

42 ENGINEERING↗
DOE OSTI2025

Distinctive features of structural evolution and thermodynamic response in wide-bandgap semiconductors driven by intense electronic excitation

Radiation-tolerant material selection requires balancing lattice rigidity, defect dynamics, and electronic stability, as shown by covalent SiC outperforming ionic Ga 2 O 3 and GaN under extreme environments. Responding to intense electronic excitation, irradiation-driven phase segregation (β → δ/κ in Ga 2 O 3 ) and core–shell track (disordered structure in GaN), accompanied by elemental redistribution, contrastingly, exceptional radiation tolerance manifested by comparatively minimal lattice distortion (0.17 % strain variation) was demonstrated in SiC. These differential responses are primarily attributed to two fundamental mechanisms: (i) thermodynamic driving forces governing defect migration and phase separation, and (ii) the synergistic effects of robust covalent bonding composition coupled with efficient defect recombination processes. Here, the stronger electron–phonon (e-ph) coupling in Ga 2 O 3 (4.34 × 1018 W m −3 K −1 ) and GaN (3.55 × 10 18 W m −3 K −1 ) enhances lattice energy deposition, triggering thermal spikes (ΔT ≫ T m ) and structural transition behaviors, whereas weaker e-ph coupling in SiC (3.69 × 10 18 W m −3 K −1 ), relatively high thermodynamic parameters and efficient energy dissipation suppress thermal spikes to maintaining lattice integrity. The photoresponse degradation driven by enhanced radiative recombination is dominant in N-doped SiC, while V-doped systems achieve defect-mediated photoconduction optimization characterized by abrupt current transitions, matching fluorescence yield evolutions, and directly connecting defect engineering to optoelectronic performance.

Intense electronic excitation↗
DOE OSTI2025

Rigid cationic ligands enable high-efficiency NIR-II photoluminescence in copper( i ) iodide hybrid semiconductors

Near-infrared (NIR) luminescent materials are pivotal for advanced optoelectronic and biomedical applications, yet attaining efficient emission in the NIR-II region (950-1400 nm) remains challenging. Here, we introduce a ligand cationization strategy for designing copper(i) iodide-organic hybrid materials that emit in the NIR-II region (920-1120 nm) with PLQYs up to 8.58%. By incorporating rigid cationic ligands with CuI modules, we synergistically achieve bandgap narrowing (to 1.51 eV) and structural rigidification via ionic-dative bonding, effectively suppressing non-radiative decay while extending emission beyond 1100 nm. Coupled with solution processability-enabled by the successful synthesis of nanometer-sized nanoparticles in various shapes-and excellent thermal stability (≥210 °C), this work establishes ligand cationization as a universal approach for designing efficient NIR-II emitters.

Chen, Jingwen↗
DOE OSTI2026

Interfacial Charge Transfer in Lead Sulfide/Cadmium Sulfide Quantum Dot–Monolayer Molybdenum Disulfide Heterostructures

We investigate the ultrafast interfacial charge transfer dynamics in mixed-dimensional PbS/CdS quantum dot (QD)–monolayer MoS 2 heterostructures exhibiting a type-II band alignment. These 0D–2D heterostructures were assembled using oleic acid-capped PbS/CdS QDs with systematically varied core sizes deposited onto molecular beam epitaxy-grown monolayer MoS 2 . Steady-state and time-resolved optical spectroscopies revealed pronounced bidirectional charge transfer between the 0D and 2D components, involving both electron and hole exchange across the interface. The quenching of the monolayer MoS 2 A-exciton bleach and the modifications of its decay dynamics provide direct evidence for efficient hole transfer from photoexcited MoS 2 into the PbS QD core. Concurrently, attenuation of the QD ground-state bleach and the emergence of ultrafast decay components confirmed electron transfer from photoexcited QDs to monolayer MoS 2 . Both hole and electron transfer processes are dependent on the QD core size, with smaller cores enabling faster transfer rates and higher efficiencies due to enhanced band offsets and interfacial coupling. The complementary insights gained from transient absorption and time-resolved photoluminescence measurements clarify the mechanisms governing interfacial carrier exchange and highlight the importance of both hole and electron transfer as key components in the functioning of such 0D–2D heterostructures. This study underscores the potential of 0D–2D semiconductor heterostructures for advanced optoelectronic and light-energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

MLSPICE: Machine Learning based SPICE Modeling Platform for Power Magnetics

Electrical power converters are critical to a wide range of applications ranging from renewable integration to transportation electrification, and can be a key factor determining the size, weight, and efficiency of energy conversion systems. Magnetic components are typically the largest and least efficient components in power electronics. While there have been major strides in the modeling and analysis of power semiconductor devices and circuit simulations, the necessary advances in the design of power magnetics have lagged. In this project, we have transformed the modeling and design of power magnetics with machine learning enabled methods and catalyze simultaneous disruptive improvements for ML-based power electronics design tools. A fully automated open-source machine learning based magnetics modeling platform – the MagNet project - with innovations in full stack have been developed to greatly accelerate the design process and provide new insights to magnetic material and geometry design. The ARPA-E funded MagNet platform contains three major building blocks: 1) a ML-Integrated Data Acquisition System (MIDAS): a highly automated data acquisition testbed which is capable of measuring a large number of magnetic cores with a wide range of electrical circuit excitations; 2) a ML-integrated Core Loss Model (MICLM): a machine-learning trained modeling method for modeling the core loss and saturation effects of magnetic materials for arbitrary excitation waveforms; 3) ML-guided Magnetics SPICE Simulation Tool (PMSPICE): a fully integrated CAD tool which can simulate the magnetics in SPICE. It can help the designers to quickly model the linear and non-linear characteristics of magnetic components and evaluate their behavior in SPICE simulations. The developed MagNet system has fully demonstrated the proposed performance target and has been open sourced to the entire power electronics community to advance the modeling and design of power magnetics from many different angles.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strong-field Driven Sub-cycle Band Structure Modulation and Dephasing Control

In this work, we present measurements of ultrafast electric-field observables in magnesium oxide using a non-resonant nonlinear optical interaction. Using field observables, we show that strong laser fields modulate the band structure on sub-cycle timescales, thereby altering the material’s nonlinear optical response. We perform time-dependent perturbation theory calculations using a field-dependent dispersion relation and semiconductor Bloch equation calculations, both of which agree with experimental observations. Furthermore, we extract pulse decay times from the real-time signal electric field envelope and show sub-cycle control of dephasing times. Our work offers a new perspective on strong-field-driven electron dynamics in solids through electric-field observables. The demonstrated attosecond modulation of the nonlinear response could have important implications for quantum light generation and quantum spectroscopy using nonlinear optical processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Photocatalytic Semiconductor–Metal Hybrid Nanoparticles: Single-Atom Catalyst Regime Surpasses Metal Tips

Semiconductor–metal hybrid nanoparticles (HNPs) are promising materials for photocatalytic applications, such as water splitting for green hydrogen generation. While most studies have focused on Cd containing HNPs, the realization of actual applications will require environmentally compatible systems. Using heavy-metal free ZnSe-Au HNPs as a model, we investigate the dependence of their functionality and efficiency on the cocatalyst metal domain characteristics ranging from the single-atom catalyst (SAC) regime to metal-tipped systems. The SAC regime was achieved via the deposition of individual atomic cocatalysts on the semiconductor nanocrystals in solution. Utilizing a combination of electron microscopy, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy, we established the presence of single Au atoms on the ZnSe nanorod surface. Upon increased Au concentration, this transitions to metal tip growth. Photocatalytic hydrogen generation measurements reveal a strong dependence on the cocatalyst loading with a sharp response maximum in the SAC regime. Ultrafast dynamics studies show similar electron decay kinetics for the pristine ZnSe nanorods and the ZnSe-Au HNPs in either SAC or tipped systems. This indicates that electron transfer is not the rate-limiting step for the photocatalytic process. Combined with the structural-chemical characterization, we conclude that the enhanced photocatalytic activity is due to the higher reactivity of the single-atom sites. This holistic view establishes the significance of SAC-HNPs, setting the stage for designing efficient and sustainable heavy-metal-free photocatalyst nanoparticles for numerous applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗