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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dielectric Fluids for the Direct Forced Convection Cooling of Power Electronics

The future of electrification of vehicles and other systems will require the creation of high-power density power electronics with low junction-to-fluid thermal resistance cooling solutions. One way to create this solution is to move high-heat-flux liquid cooling (single- or two-phase) as close to the power electronics components as possible. One novel approach involves submersion in dielectric fluids as the cooling solution. We first provide the range of fluid properties and develop a figure of merit (FOM) to aid in dielectric fluid selection. Next, we perform computational fluid dynamics/heat transfer (CFD/HT) modeling using single-phase cooling (submerged jet impingement on an enhanced surface) to validate the dielectric fluid FOM. Results of the study show that the developed FOM is a good representation of the performance of the fluids when compared to the results of the CFD/HT analysis. Both FOM and the CFD/HT analysis show that based on pure thermohydraulic considerations, several commercially available fluids present higher performance, on the order of 5% of water. Finally, the FOM can be used to quickly assess the thermohydraulic performance of a dielectric fluid, as well as the secondary application-specific properties such as boiling point, saturation pressure, flash point, and global warming potential, thereby allowing for fluid candidates to be readily compared.

computational fluid dynamics↗
NASA NTRS1996

Highly Efficient Amplifier for Ka-Band Communications

An amplifier developed under a Small Business Innovation Research (SBIR) contract will have applications for both satellite and terrestrial communications. This power amplifier uses an innovative series bias arrangement of active devices to achieve over 40-percent efficiency at Ka-band frequencies with an output power of 0.66 W. The amplifier is fabricated on a 2.0- by 3.8-square millimeter chip through the use of Monolithic Microwave Integrated Circuit (MMIC) technology, and it uses state-of-the-art, Pseudomorphic High-Electron-Mobility Transistor (PHEMT) devices. Although the performance of the MMIC chip depends on these high-performance devices, the real innovations here are a unique series bias scheme, which results in a high-voltage chip supply, and careful design of the on-chip planar output stage combiner. This design concept has ramifications beyond the chip itself because it opens up the possibility of operation directly from a satellite power bus (usually 28 V) without a dc-dc converter. This will dramatically increase the overall system efficiency. Conventional microwave power amplifier designs utilize many devices all connected in parallel from the bias supply. This results in a low-bias voltage, typically 5 V, and a high bias current. With this configuration, substantial I(sup 2) R losses (current squared times resistance) may arise in the system bias-distribution network. By placing the devices in a series bias configuration, the total current is reduced, leading to reduced distribution losses. Careful design of the on-chip planar output stage power combiner is also important in minimizing losses. Using these concepts, a two-stage amplifier was designed for operation at 33 GHz and fabricated in a standard MMIC foundry process with 0.20-m PHEMT devices. Using a 20-V bias supply, the amplifier achieved efficiencies of over 40 percent with an output power of 0.66 W and a 16-dB gain over a 2-GHz bandwidth centered at 33 GHz. With a 28-V bias, a power level of 1.1 W was achieved with a 12-dB gain and a 36-percent efficiency. This represents the best reported combination of power and efficiency at this frequency. In addition to delivering excellent power and gain, this Ka-band MMIC power amplifier has an efficiency that is 10 percent greater than existing designs. The unique design offers an excellent match for spacecraft applications since the amplifier supply voltage is closely matched to the typical value of spacecraft bus voltage. These amplifiers may be used alone in applications of 1 W or less, or several may be combined or used in an array to produce moderate power, Ka-band transmitters with minimal power combining and less thermal stress owing to the combination of excellent efficiency and power output. The higher voltage operation of this design may also save mass and power because the dc-dc power converter is replaced with a simpler voltage regulator.

Source record↗
NASA NTRS2002

Commercial-Off-The-Shelf Microelectromechanical Systems (MEMS) Flow-Measurement Probes Fabricated And Assembled

As an alternative to conventional tubing instrumentation for measuring airflow, designers and technicians at the NASA Glenn Research Center have been fabricating packaging components and assembling a set of unique probes using commercial-off-the-shelf microelectromechanical systems (MEMS) integrated circuits (computer chips). Using MEMS as an alternative has some compelling advantages over standard measurement devices. Sensor technologies have matured through high-production usage in industries such as automotive and aircraft manufacturers. Currently, MEMS are the choice in applications such as tire pressure monitors, altimeters, pneumatic controls, cable leak detectors, and consumer appliances. Conventional instrumentation uses tubing buried in the model aerodynamic surfaces or wind tunnel walls. The measurements are made when pressure is introduced at the tube opening. The pressure then must travel the tubing for lengths ranging from 20 to hundreds of feet before reaching an electronic signal conditioner. This condition causes a considerable amount of damping and requires measurements to be made only after the test rig has reached steady-state operation. The electronic MEMS pressure sensor is able to take readings continuously under dynamic states in nearly real time. The use of stainless steel tubing for pressure measurements requires many tubes to be cleaned, cut to length, carefully installed, and delicately deburred and spliced for use. A cluster of a few hundred 1/16-in.- (0.0625-in.-) diameter tubes (not uncommon in research testing facilities) can be several inches in diameter and may weigh enough to require two men to handle. Replacing hard tubing with electronic chips can eliminate much of the bulk. Each sensor would fit on the tip of the 1/16-in. tubing with room to spare. The P592 piezoresistive silicon pressure sensor (Lucas NovaSensor, Fremont, CA) was chosen for this project because of its cost, availability, and tolerance to extreme ambient conditions. The chip is 1 mm square by 0.6 mm thick (0.039 by 0.023 in.) with 0.12-mm (0.005-in.) wire connection tabs. Three MEMS chips were used to build the first type of flow-angularity probe. This MEMS probe will be demonstrated as an alternative to a standard tube type "Cobra Probe" now used routinely in wind tunnel and aeronautical hardware applications. The response time and accuracy would allow the probe to be translated on an actuator across a flow field, yielding precision dynamic measurements not possible with conventional instrumentation. The low profile, the minimal power requirement, the rugged construction, and the moderate cost all contribute to making MEMS sensors the enticing choice instrument in future research measurement needs. The MEMS probe efforts are a continuation of work initiated by Brian Willis, without whose foresight and efforts this project would never have been realized. This task was funded through cooperation with the NASA Electronic Parts and Packaging (NEPP) program at the Jet Propulsion Laboratory.

Redding, Chip↗
DOE OSTI2023

SLAC microresonator RF(SMuRF) electronics: A tone-tracking readout system for superconducting microwave resonator arrays

Here, we describe the newest generation of the SLAC Microresonator RF (SMuRF) electronics, a warm digital control and readout system for microwave-frequency resonator-based cryogenic detector and multiplexer systems, such as microwave superconducting quantum interference device multiplexers (μmux) or microwave kinetic inductance detectors. Ultra-sensitive measurements in particle physics and astronomy increasingly rely on large arrays of cryogenic sensors, which in turn necessitate highly multiplexed readout and accompanying room-temperature electronics. Microwave-frequency resonators are a popular tool for cryogenic multiplexing, with the potential to multiplex thousands of detector channels on one readout line. The SMuRF system provides the capability for reading out up to 3328 channels across a 4–8 GHz bandwidth. Notably, the SMuRF system is unique in its implementation of a closed-loop tone-tracking algorithm that minimizes RF power transmitted to the cold amplifier, substantially relaxing system linearity requirements and effective noise from intermodulation products. Here, we present a description of the hardware, firmware, and software systems of the SMuRF electronics, comparing achieved performance with science-driven design requirements. In particular, we focus on the case of large-channel-count, low-bandwidth applications, but the system has been easily reconfigured for high-bandwidth applications. The system described here has been successfully deployed in lab settings and field sites around the world and is baselined for use on upcoming large-scale observatories.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Calculations of anisotropic magnetic properties using spin-orbit energy variations

We analyze several methods of obtaining the accurate relativistic total energy (TE) variations using traditional perturbation theories (PTs) and proposed coupling constant integration (CCI) methods. For this purpose, we perform benchmark calculations within the density functional theory taking the spin-orbit coupling (SOC) and its derivative as a perturbation. The TE change due to SOC addition obtained from both PTs and CCI is shown to reach the accuracy of fully self-consistent TE calculations. Similar accuracy is also obtained even for the magnetocrystalline anisotropy energy (MAE). The real advantage of the proposed methods is to use PTs and CCI methods in those electronic structure methods where accurate total energies currently cannot be obtained with required accuracy. Correspondingly, we demonstrate the applicability of suggested methods for calculations of MAE in different magnetic materials using a dynamic mean-field method. All suggested PTs and CCI methods also provide convenient site, orbital, and spin decompositions of the TE variation, creating a powerful way to analyze microscopic physics in strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Parametrized uncertainties in the spectral function model of neutrino charged-current quasielastic interactions for oscillation analyses

A substantial fraction of systematic uncertainties in neutrino oscillation experiments stem from the lack of precision in modeling the nuclear target in neutrino-nucleus interactions. Whilst this has driven significant progress in the development of improved nuclear models for neutrino scattering, it is crucial that the models used in neutrino data analyses be accompanied by parameters and associated uncertainties that allow the coverage of plausible nuclear physics. Based on constraints from electron scattering data, we propose such a set of parameters, which can be applied to nuclear shell models, and test their application to the Benhar [] spectral function model. The parametrization is validated through a series of maximum likelihood fits to cross section measurements made by the T2K and MINERvA experiments, which also permit an exploration of the power of near-detector data to provide constraints on the parameters in neutrino oscillation analyses. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Coupling Pulse Radiolysis with Nanosecond Time-Resolved Step-Scan Fourier Transform Infrared Spectroscopy: Broadband Mid-Infrared Detection of Radiolytically Generated Transients

We describe the first implementation of broadband, nanosecond time-resolved step-scan Fourier transform infrared (S 2 -FT-IR) spectroscopy at a pulse radiolysis facility. This new technique allows the rapid acquisition of nano- to microsecond time-resolved infrared (TRIR) spectra of transient species generated by pulse radiolysis of liquid samples at a pulsed electron accelerator. Wide regions of the mid-infrared can be probed in a single experiment, which often takes < 20–30 min to complete. It is therefore a powerful method for rapidly locating the IR absorptions of short-lived, radiation-induced species in solution, and for directly monitoring their subsequent reactions. Time-resolved step-scan FT-IR detection for pulse radiolysis thus complements our existing narrowband quantum cascade laser-based pulse radiolysis-TRIR detection system, which is more suitable for acquiring single-shot kinetics and narrowband TRIR spectra on small-volume samples and in strongly absorbing solvents, such as water. We have demonstrated the application of time-resolved step-scan FT-IR spectroscopy to pulse radiolysis by probing the metal carbonyl and organic carbonyl vibrations of the one-electron-reduced forms of two Re-based CO 2 reduction catalysts in acetonitrile solution. Transient IR absorption bands with amplitudes on the order of 1 × 10 −3 are easily detected on the sub-microsecond timescale using electron pulses as short as 250 ns.

(S2-FT-IR)↗
DOE OSTI2025

Final Technical Report on Investigation of Short-range Ordering in Transition Metal Compounds by Diffuse Scattering

Future energy needs and sustainability require new materials with novel properties for such applications as energy production, storage and transport and microelectronics. Quantum materials with several competing interactions at the electronic level offer tremendous opportunity to discover, design and tune properties for such applications. Although it has been recognized that small deviations in atomic positions, driven by the competing electronic interactions, in crystalline materials can have significant impact on properties, it remains a challenge to accurately characterize such deviations (short-range order) due to the lack of advanced instruments and analysis tools to characterize them. This project used the powerful neutron and x-ray scattering instruments recently developed at the DOE user facilities to address this challenge. New methods and efficient analysis tools were employed to uncover the hidden ordering that is behind the unique properties of transition metal compounds. One example of hidden order revealed by this project comes from vanadium (IV) oxide (VO 2 ) and related compounds. The project found that the chemical bonds in VO 2 compete against each other, unlike most crystalline compounds where the chemical bonds cooperate to yield the ordered structure. This helps explain why different measurements yielded different, competing pictures about the nature of VO 2 , which has led to disagreement about where its physical properties come from. Another example from this project of hidden ordering comes from a class of compounds known as condensed Chevrel phases, which are superconducting compounds that are generally believed to be non-magnetic. The neutron scattering methods used in this project revealed evidence of magnetism, which usually does not coexist with superconductivity. In this case, magnetism is believed to be one part of a special type of electronic behavior that can occur in compounds that have one-dimensional bonding character.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Hollow cathode-based plasma contactor experiments for electrodynamic tether

The role plasma contactors play in effective electrodynamic tether operation is discussed. Hollow cathodes and hollow cathode-based plasma sources have been identified as leading candidates for the electrodynamic tether plasma contactor. Present experimental efforts to evaluate the suitability of these devices as plasma contactors are reviewed. This research includes the definition of preliminary plasma contactor designs, and the characterization of their operation as electron collectors from a simulated space plasma. The discovery of an 'ignited mode' regime of high contactor efficiency and low impedance is discussed, as well as is the application of recent models of the plasma coupling process to contactor operation. Results indicate that ampere-level electron currents can be exchanged between hollow cathode-based plasma contactors and a dilute plasma in this regime. A discussion of design considerations for plasma contactors is given which includes expressions defining the total mass flow rate and power requirements of plasma contactors operating in both the cathodic and anodic regimes, and correlation of this to the tether current. Finally, future ground and spaceflight experiments are proposed to resolve critical issues of plasma contactor operation.

Patterson, Michael J.↗
NASA NTRS2012

Digital Architecture for a Trace Gas Sensor Platform

A digital architecture has been implemented for a trace gas sensor platform, as a companion to standard analog control electronics, which accommodates optical absorption whose fractional absorbance equivalent would result in excess error if assumed to be linear. In cases where the absorption (1-transmission) is not equivalent to the fractional absorbance within a few percent error, it is necessary to accommodate the actual measured absorption while reporting the measured concentration of a target analyte with reasonable accuracy. This requires incorporation of programmable intelligence into the sensor platform so that flexible interpretation of the acquired data may be accomplished. Several different digital component architectures were tested and implemented. Commercial off-the-shelf digital electronics including data acquisition cards (DAQs), complex programmable logic devices (CPLDs), field-programmable gate arrays (FPGAs), and microcontrollers have been used to achieve the desired outcome. The most completely integrated architecture achieved during the project used the CPLD along with a microcontroller. The CPLD provides the initial digital demodulation of the raw sensor signal, and then communicates over a parallel communications interface with a microcontroller. The microcontroller analyzes the digital signal from the CPLD, and applies a non-linear correction obtained through extensive data analysis at the various relevant EVA operating pressures. The microcontroller then presents the quantitatively accurate carbon dioxide partial pressure regardless of optical density. This technique could extend the linear dynamic range of typical absorption spectrometers, particularly those whose low end noise equivalent absorbance is below one-part-in-100,000. In the EVA application, it allows introduction of a path-length-enhancing architecture whose optical interference effects are well understood and quantified without sacrificing the dynamic range that allows quantitative detection at the higher carbon dioxide partial pressures. The digital components are compact and allow reasonably complete integration with separately developed analog control electronics without sacrificing size, mass, or power draw.

Gonzales, Paula↗
NASA NTRS2009

Commercial Sensor Survey Fiscal Year 2009 master compendium radiation test report

The NASA Electronic Parts and Packaging (NEPP) Program Sensor Technology Commercial Sensor Survey task is geared toward benefiting future NASA space missions with low-cost, short-duty-cycle, visible-wavelength imaging needs. Such applications could include imaging for educational outreach purposes or short surveys of spacecraft, planetary, or lunar surfaces. Under the task, inexpensive, low-power, commercial grade CMOS sensors were surveyed in fiscal year 2007 (FY07), and three sensors were selected and tested for total ionizing dose (TID) and displacement damage dose (DDD) tolerance in fiscal year 2008 (FY08). The selected sensors had to meet selection criteria chosen to support small, low-mass cameras that produce good resolution color images. The commercial CMOS sensors tested under the task in FY08 showed very promising response to typical outreach and survey camera TID and DDD levels. In fiscal year 2009 (FY09), the survey was broadened to include two additional, similar sensor products. This compendium provides results for all radiation testing performed on the Micron and OmniVision sensors that were selected for radiation tolerance testing in FY08 and FY09.

Thorbourn, Dennis O.↗
NASA NTRSDate not supplied

Selection of Alternator Voltage for Dynamic Radioisotope Power Systems

In this paper, we present a study to select an appropriate alternator voltage of the free-piston Stirling convertors (FPSC) for efficient and light Dynamic Radioisotope Power Systems (DRPS). With a system thermal-to-electrical efficiency 3-4 times greater than radioisotope thermoelectric generator (RTG) systems and a higher power density than Brayton systems in the power range of interest for radioisotope-powered systems, Stirling-based DRPS is uniquely suited to benefit upcoming NASA missions. Much effort has been invested in the design and optimization of the thermal, mechanical, and materials aspects of FPSCs, but the electrical aspect has been more nebulous. Therefore, in this paper, a preliminary study will be presented to select the appropriate Stirling alternator voltage to develop a light and efficient system using available flight components. Power conversion systems face a trade between efficiency and system volume/mass with the optimal trade being determined by the application. Neglecting non-idealities related to insulation thickness and winding packing factor and assuming a constant winding area, alternator efficiency is independent of alternator voltage. Because wire size and alternator current can be traded against turn count and alternator voltage without impacting efficiency, the guidance on the optimal design comes from analysis of the controller power electronics and the remainder of the system. Properties of available flight-qualified electrical components, such as rated voltage/current and on-resistance, typically come in discrete values instead of a continuous range of values. With multiple components being required to form the power conversion stage of the controller, each limited to incremental values, a continuous optimization is of little benefit. Instead of a continuous optimization, a random process using properties of the available components can be used to develop a Pareto design front indicating the optimized trade space. The most advantageous trade between system efficiency and mass for the system at hand can then be selected from the range of feasible designs. In the final paper, the design process, assumptions, and preliminary results will be presented.

Free-Piston Stirling Convertor Controller, Dynamic↗
DOE OSTI2020

Provision of Grid Services by PV Plants with Integrated Battery Energy Storage System: Preprint

Battery energy storage systems (BESS), due to their tremendous range of uses and configurations, may assist PV integration in any number of ways by increasing power system flexibility. In this paper we describe results of a research project conducted by NREL and First Solar for developing controls and demonstrating many use cases for PV-BESS systems including (1) matching generation to loads through time shifting, reducing PV curtailment,; (2) promoting higher levels of PV penetrations by balancing the grid through ancillary services; (3) use of PV-BESS systems to provide wide-area stability services in the form of oscillations damping controls; and (r) use of gird forming BESS for enabling black start and islanded applications for PV-BESS systems. In the paper we will also describe the unique multi-MW test and validation platform developed at NREL for conducting research on fielded utility-scale PV-BESS systems. The platform consists of First Solar 0.43 MW PV power plant, NREL’s 1MW/1MW BESS, 2MW PV power supplies and 7MVA power electronic grid simulator interfaced with industrial plant controllers and power-hardware-in-the-loop (PHIL) capability.

41 EE - Solar Energy Technologies Office (EE-4S)↗
NASA NTRS2010

Handheld White Light Interferometer for Measuring Defect Depth in Windows

Accurate quantification of defects (scratches and impacts) is vital to the certification of flight hardware and other critical components. The amount of damage to a particular component contributes to the performance, reliability, and safety of a system, which ultimately affects the success or failure of a mission or test. The launch-commit criteria on a Space Shuttle Orbiter window are governed by the depth of the defects that are identified by a visual inspection. This measurement of a defect is not easy to obtain given the environment, size of the defect, and location of the window(s). The determination of depth has typically been performed by taking a mold impression and measuring the impression with an optical profiling instrument. Another method of obtaining an estimate of the depth is by using a refocus microscope. To use a refocus microscope, the surface of the glass and bottom of the defect are, in turn, brought into focus by the operator. The amount of movement between the two points corresponds to the depth of the defect. The refocus microscope requires a skilled operator and has been proven to be unreliable when used on Orbiter windows. White light interferometry was chosen as a candidate to replace the refocus microscope. The White Light Interferometer (WLI) was developed to replace the refocus microscope as the instrument used for measuring the depth of defects in Orbiter windows. The WLI consists of a broadband illumination source, interferometer, detector, motion control, displacement sensor, mechanical housing, and support electronics. The illumination source for the WLI is typically a visible light emitting diode (LED) or a near-infrared superluminescent diode (SLD) with power levels of less than a milliwatt. The interferometer is a Michelson configuration consisting of a 1-in. (2.5-cm) cube beam splitter, a 0.5-in. (1.3-cm) optical window as a movable leg (used to closely match the return intensity of the fixed leg from the window), and a mirrored prism to fold the optics into the mechanical housing. The detector may be one of many C-mount CCD (charge-coupled device) cameras. Motion is provided by a commercial nanostepping motor with a serial interface. The displacement sensor is a custom device specifically designed for this application. The mechanical housing and support electronics were designed to integrate the various components into an instrument that could be physically handled by a technician and easily transported.

Youngquist, Robert↗
DOE OSTI2022

Production of high fluence laser beams using ion wave plasma optics

Optical components for laser beams with high peak and averaged powers are being developed worldwide using stimulated plasma scattering that occurs when plasmas interact with intense, coherent light. After decades of pursuit of pulse compressors, mirrors, and other plasma based components that can be created by stimulated scattering from electron density perturbations forming on ultra-short time scales (e.g., via Stimulated Raman Scattering), more recent work has produced optical components on longer time scales allowing ion motion as well [via Stimulated Brillouin Scattering (SBS)]. In the most recent work, ion wave plasma optics have had success in producing pulses of focusable coherent light with high energy and fluence by operating on ns time scales and now promise to enable numerous applications. Experiments have further shown that in some parameter regimes, even simple plasma response models can describe the output of such optics with sufficient accuracy that they can be used as engineering tools to design plasma optics for future applications, as is already being done to control power deposition in fusion targets. In addition, the development of more sophisticated models promises to enable still higher performance from SBS driven plasma optical components under a wider range of conditions. The present status and most promising directions for future development of ion wave plasma optic techniques are discussed here.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Design and performance of a silicon–tungsten calorimeter prototype module and the associated readout

Here, we describe the details of a silicon–tungsten prototype electromagnetic calorimeter module and associated readout electronics. Detector performance for this prototype has been measured in test beam experiments at the CERN PS and SPS accelerator facilities in 2015/16. The results are compared to those in Monte Carlo Geant4 simulations. This is the first real-world demonstration of the performance of a custom ASIC designed for fast, lower-power, high-granularity applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Tutorial on In Situ and Operando (Scanning) Transmission Electron Microscopy for Analysis of Nanoscale Structure–Property Relationships

In situ and operando (scanning) transmission electron microscopy [(S)TEM] is a powerful characterization technique that uses imaging, diffraction, and spectroscopy to gain nano-to-atomic scale insights into the structure–property relationships in materials. This technique is both customizable and complex because many factors impact the ability to collect structural, compositional, and bonding information from a sample during environmental exposure or under application of an external stimulus. In the past two decades, in situ and operando (S)TEM methods have diversified and grown to encompass additional capabilities, higher degrees of precision, dynamic tracking abilities, enhanced reproducibility, and improved analytical tools. Much of this growth has been shared through the community and within commercialized products that enable rapid adoption and training in this approach. This tutorial aims to serve as a guide for students, collaborators, and nonspecialists to learn the important factors that impact the success of in situ and operando (S)TEM experiments and assess the value of the results obtained. As this is not a step-by-step guide, readers are encouraged to seek out the many comprehensive resources available for gaining a deeper understanding of in situ and operando (S)TEM methods, property measurements, data acquisition, reproducibility, and data analytics.

(S)TEM↗
DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗