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DOE OSTI2024

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point. AlxGa1-xN ranks high among candidate materials, having bipolar dopability, thermal and chemical stability and an ultra-wide bandgap. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees C. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers. (1) R. J. in a face-to-face configuration, as illustrated in the schematic at left. Kaplar et al 2017, ECS J. Solid State Sci. Technol. 6 Q3061; (2) D. M. Roberts et al 2022, https://arxiv.org/abs/2208.11769; (3) T. Aizawa et al 2008, J Crys Growth 310, 1 22; (4) R. Liu et al 2002, Appl. Phys. Lett. 81, 3182-3184.

ENGINEERING↗

DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗

DOE OSTI2024

Probing electronic and dielectric properties of ultrathin Ga 2 O 3 /Al 2 O 3 atomic layer stacks made with in vacuo atomic layer deposition

Ultrathin (1–4 nm) films of wide-bandgap semiconductors are important to many applications in microelectronics, and the film properties can be sensitively affected by defects especially at the substrate/film interface. Motivated by this, an in vacuo atomic layer deposition (ALD) was developed for the synthesis of ultrathin films of Ga 2 O 3 /Al 2 O 3 atomic layer stacks (ALSs) on Al electrodes. It is found that the Ga 2 O 3 /Al 2 O 3 ALS can form an interface with the Al electrode with negligible interfacial defects under the optimal ALD condition whether the starting atomic layer is Ga 2 O 3 or Al 2 O 3 . Such an interface is the key to achieving an optimal and tunable electronic structure and dielectric properties in Ga 2 O 3 /Al 2 O 3 ALS ultrathin films. In situ scanning tunneling spectroscopy confirms that the electronic structure of Ga 2 O 3 /Al 2 O 3 ALS can have tunable bandgaps (E g ) between ~2.0 eV for 100% Ga 2 O 3 and ~3.4 eV for 100% Al 2 O 3 . With variable ratios of Ga:Al, the measured E g exhibits significant non-linearity, agreeing with the density functional theory simulation, and tunable carrier concentration. Furthermore, the dielectric constant of ultrathin Ga 2 O 3 /Al 2 O 3 ALS capacitors is tunable through the variation in the ratio of the constituent Ga 2 O 3 and Al 2 O 3 atomic layer numbers from 9.83 for 100% Ga 2 O 3 to 8.28 for 100% Al 2 O 3 . The high ε leads to excellent effective oxide thickness ~1.7–2.1 nm for the ultrathin Ga 2 O 3 /Al 2 O 3 ALS, which is comparable to that of high-K dielectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗

DOE OSTI2024

Ultrawide bandgap semiconductor heterojunction p–n diodes with distributed polarization-doped p-type AlGaN layers on bulk AlN substrates

Ultrawide bandgap heterojunction p–n diodes with polarization-induced AlGaN p-type layers are demonstrated using plasma-assisted molecular beam epitaxy on bulk AlN substrates. Current–voltage characteristics show a turn-on voltage of Vbi≈5.5 V, a minimum room temperature ideality factor of η≈1.63, and more than 12 orders of current modulation at room temperature. A stable current operation of the ultrawide bandgap semiconductor diode is measured up to a temperature of 300 °C. The one-sided n+–p heterojunction diode design enables a direct measurement of the spatial distribution of polarization-induced mobile hole density in the graded AlGaN layer from the capacitance–voltage profile. The measured average mobile hole density is p∼5.7×1017 cm−3, in close agreement with what is theoretically expected from distributed polarization doping. Light emission peaked at 260 nm (4.78 eV) observed in electroluminescence corresponds to interband radiative recombination in the n+ AlGaN layer. A much weaker deep-level emission band observed at 3.4 eV is attributed to cation-vacancy and silicon complexes in the heavily Si-doped AlGaN layer. These results demonstrate that distributed polarization doping enables ultrawide bandgap semiconductor heterojunction p–n diodes that have wide applications ranging from power electronics to deep-ultraviolet photonics. These devices can operate at high temperatures and in harsh environments.

Physics↗

DOE OSTI2023

Modular Power Electronics Approach for High Power Dynamic Wireless Charging System

Dynamic wireless power transfer (DWPT) can provide energy to EVs in motion and extend the drive range. Upscaling the charging power to 200 kW (High Power DWPT) reduces the percentage of electrified roadway required, and the solution becomes cost-effective. To smooth the power at the battery and grid, a secondary regulation stage must be added. The DWPT system therefore relies on power electronics to interface with the coils and regulate the power flow. Designing this high power system using wide bandgap devices makes ensuring high efficiency, small size, and reliable operation very challenging, and significant engineering effort is required to build such complicated systems for large-scale installation and deployment. Here, this paper describes a modular design approach for the power electronics to achieve the 200 kW wireless power transfer. As described, the SiC power electronics building block is designed, simulated, and characterized. The approach is validated in the DWPT system to build the inverter, the rectifier, and the DC/DC converter, which demonstrated high performance and reliable operation with 188 kW power.

42 ENGINEERING↗

DOE OSTI2024

Power Electronics Thermal Management

The 2017 Electrical and Electronics Technical Team Roadmap [11] proposes aggressive research and development targets aimed at improving power electronics technology to enable the mass-market penetration of electric-drive vehicles. Achieving these aggressive targets will require a decrease in cost (year 2025 cost target: $2.70/kW) and an increase in power density (year 2025 power density target: 100 kW/L) as compared with current on-road technology. Replacing traditional silicon device-based components with more efficient and higher-temperature wide-bandgap (WBG) semiconductor device-based components will enable increased power density. However, meeting the power density target will also require innovative thermal management solutions to increase the heat fluxes dissipated and allow for compact electronics packaging. This project evaluates, designs, and develops thermal management strategies that use dielectric fluid (single-phase heat transfer) as coolants.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Phonon-Mediated Quasiparticle Lifetime Renormalizations in Few-Layer Hexagonal Boron Nitride

Understanding the collective behavior of the quasiparticles in solid-state systems underpins the field of non-volatile electronics, including the opportunity to control many-body effects for well-desired physical phenomena and their applications. Hexagonal boron nitride (hBN) is a wide energy bandgap semiconductor, showing immense potential as a platform for lowdimensional device heterostructures. It is an inert dielectric used for gated devices, having a negligible orbital hybridization when placed in contact with other systems. Despite its inertness, we discover a large electron mass enhancement in few-layer hBN affecting the lifetime of the π-band states. We show that the renormalization is phonon-mediated and consistent with both single- and multiple-phonon scattering events. Our findings thus unveil a so-far unknown many-body state in a wide-bandgap insulator, having important implications for devices using hBN as one of their building blocks.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Fluid & Thermal Analysis of a Manifold Microchannel Heat Sink

A three-dimensional (3-D) numerical model has been developed to study the fluid flow and heat transfer through a manifold-microchannel (MMC) heat sink, a microfluidic cooling system designed as a heat dissipation solution for compact, high-powered electronic systems. An MMC consists of a 3-D manifold structure that distributes working fluid through alternating inlet and outlet manifold channels that guide the fluid to and from the microchannels, shortening the flow length and thereby, reducing the pressure drop across the system. Wide bandgap semiconductors such as silicon carbide (SiC) are increasingly utilized due to their ability to enable smaller electronic devices and components to operate more efficiently at higher frequencies. These semiconductors can greatly benefit from the MMC, which can extract all the heat produced by compact, high-powered electronics, enabling them to achieve optimal performance. The MMC also utilizes an embedded cooling approach which allows for fabrication directly within SiC-based electronics, resulting in significant mass and weight savings and lower thermal resistance than conventional heat sink designs. This paper outlines the methods used to conduct fluid and thermal analysis of different MMC configurations for flow parameters such as flow rate and inlet flow conditions. This study involves both steady state and transient thermal analysis as a gradually increasing heat flux is applied to the system over time, which is representative of the heat dissipation from the electronics over a given period. Results from the analysis show that the MMC is capable of effectively dissipating heat flux of ~100 W/cm2 while maintaining considerably low pressure drop (< 1 kPa) and thermal resistance (< 1 K/W) for certain single-phase working fluids.

manifold microchannel↗

NASA NTRSDate not supplied

Fluid & Thermal Analysis of a Manifold Microchannel Heat Sink

manifold microchannel↗

DOE OSTI2023

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point.[1] Among a number of candidate materials, AlxGa1-xN is the strongest, having bipolar dopability, thermal and chemical stability, an ultra-wide bandgap, and demonstrated experimental feasibility. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. [1] Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. [2,3,4] In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees Celsius. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗

DOE OSTI2022

Wide Bandgap Semiconductors for Extreme Temperature and Radiation Environments

With their greater voltage breakdowns, higher current limitations, and faster switching speeds, wide bandgap semiconductors are increasing in market application over the traditionally dominant silicon devices. Silicon carbide semiconductors have been increasing the efficiency and reducing the footprint of modern power electronics, and the increased electron mobility of gallium nitride semiconductors have been increasing the switching frequencies of radio frequency circuits. In extreme temperature (>225°C) applications and high radiation environments such as low earth orbit, deep space, and terrestrial nuclear reactors, silicon-based semiconductors degrade rapidly. Wide bandgap semiconductors are poised to disrupt the market for sensing, instrumentation, and communication circuitry in these hazardous environments by increasing the lifetime, safety, and reliability. This report outlines the advantages of using wide bandgap semiconductor materials in extreme temperature and radiation environments.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Highly Efficient Ternary Solar Cells with Efficient Förster Resonance Energy Transfer for Simultaneously Enhanced Photovoltaic Parameters

Introducing a third component into organic bulk heterojunction solar cells has become an effective strategy to improve photovoltaic performance. Meanwhile, the rapid development of non-fullerene acceptors (NFAs) has pushed the power conversion efficiency (PCE) of organic solar cells (OSCs) to a higher standard. In this study, a series of fullerene-free ternary solar cells are fabricated based on a wide bandgap acceptor, IDTT-M, together with a wide bandgap donor polymer PM6 and a narrow bandgap NFA Y6. Insights from the morphological and electronic characterizations reveal that IDTT-M has been incorporated into Y6 domains without disrupting its molecular packing and sacrificing its electron mobility and work synergistically with Y6 to regulate the packing pattern of PM6, leading to enhanced hole mobility and suppressed recombination. IDTT-M further functions as an energy-level mediator that increases open-circuit voltage ( V OC ) in ternary devices. In addition, efficient Förster resonance energy transfer (FRET) between IDTT-M and Y6 provides a non-radiative pathway for facilitating exciton dissociation and charge collection. As a result, the optimized ternary device features a significantly improved PCE up to 16.63% with simultaneously enhanced short-circuit current ( J SC ), V OC , and fill factor (FF).

36 MATERIALS SCIENCE↗

DOE OSTI2025

Origin of proton irradiation-induced deep acceptors in Al 0.70 Ga 0.30 N

Deep level defect introduction and carrier removal were characterized using steady-state photocapacitance (SSPC), deep level transient spectroscopy (DLTS) and lighted capacitance–voltage for proton irradiated n-type Al 0.70 Ga 0.30 N Schottky diodes grown by metal-organic vapor phase epitaxy on AlN-on-sapphire templates. SSPC observed deep levels in the as-grown diode with zero-phonon transition energies of 2.20, 2.65, 3.10, 3.40, and 4.65 eV relative to the conduction band minimum (E c ), and an additional deep level emerged at 1.20 eV with irradiation. Lighted capacitance–voltage measurements quantified the deep level concentration (N t ) of states detected by SSPC, and it was observed that N t increased with proton fluence only for the 1.2 and 4.65 eV levels. Carrier removal was much larger than the increase in N t of the 1.2 and 4.65 eV deep levels, suggesting that radiation-induced deep level compensators existed beyond what was detected with SSPC. DLTS detected additional, proton-induced deep acceptors at E c —0.55, 0.82, and 1.16 eV, the latter of which is likely the same 1.20 eV deep state observed by SSPC. The concentration of the E c —0.82 eV defect state was large enough to reconcile carrier removal with total deep level introduction. Comparing the E c —0.82 and 1.16 eV deep acceptor levels to previous experimental and theoretical reports suggests that their atomistic origins could be the nitrogen vacancy (V N ) and oxygen substituting on the nitrogen sub-lattice (O N ), respectively. This defect behavior contrasts starkly with GaN, where V N and O N are shallow donors, and demonstrates that the electronic properties of defects can evolve drastically within the AlGaN alloy system ranging from wide bandgap GaN to ultra-wide bandgap AlN.

Armstrong, Andrew Michael [Sandia National Laborat↗

DOE OSTI2024

Multiphysics Co-Optimization Design and Analysis of Double-Side Cooled Silicon Carbide-Based Power Module: Preprint

With the rapid growth of Electric Vehicles (EVs) and Hybrid Electric Vehicles (HEVs), much more rigorous design targets have been set for automotive power electronics, including high power density, high reliability, and low cost. Novel power module and inverter technologies based on wide bandgap (WEG) semiconductors have been developed to meet these design targets, while providing optimal power semiconductor operating temperature and promising thermomechanical performance. Compared with conventional cooling techniques which are normally applied only on one side of power module, double-side cooling approach is now believed to be the solution to enable high power density and low thermal resistance of WEG semiconductor-based power electronics. In this work, we develop a three-phase power module that is double-sided cooled using dielectric fluid jet impingement. In each phase, four silicon carbide (SiC) power semiconductors are bonded to copper busbars without electrical insulation layers. A finite element analysis (FEA) model is created for thermal and thermomechanical analysis. Based on FEA modeling results, we select particular dimensions for a parametric study to optimize thermal and mechanical performance. Using a multi-objective genetic algorithm (MOGA)-based optimization method, we have minimized the maximum junction temperature and thermal stresses within the power module. The multiphysics co-optimization approach has enabled an efficient design process of power modules with greatly reduced computational cost, as compared to conventional processes that rely on exhaustive numerical simulations and iterations.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

3,4‐Dicyanothiophene—a Versatile Building Block for Efficient Nonfullerene Polymer Solar Cells

Abstract In this contribution, a versatile building block, 3,4‐dicyanothiophene (DCT), which possesses structural simplicity and synthetic accessibility for constructing high‐performance, low‐cost, wide‐bandgap conjugated polymers for use as donors in polymer solar cells (PSCs), is reported. A prototype polymer, PB3TCN‐C66, and its cyano‐free analogue polymer PB3T‐C66, are synthesized to evaluate the potential of using DCT in nonfullerene PSCs. A stronger aggregation property in solution, higher thermal transition temperatures with higher enthalpies, a larger dipole moment, higher relative dielectric constant, and more linear conformation are exhibited by PB3TCN‐C66. Solar cells employing IT‐4F as the electron acceptor offer power conversion efficiencies (PCEs) of 11.2% and 2.3% for PB3TCN‐C66 and PB3T‐C66, respectively. Morphological characterizations reveal that the PB3TCN‐C66:IT‐4F blend exhibits better π–π paracrystallinity, a contracted domain size, and higher phase purity, consistent with its higher molecular interaction parameter, derived from thermodynamic calculations. Moreover, PB3TCN‐C66 offers a higher open‐circuit voltage and reduced energy loss than most state‐of‐the‐art wide‐bandgap polymers, without the need of additional electron‐withdrawing substituents. Two additional polymers derived from DCT also demonstrate promising performance with a higher PCE of 13.4% being achieved. Thus, DCT represents a versatile and promising building block for constructing high‐performance, low‐cost, conjugated polymers for application in PSCs.

Zhang, Bo↗

DOE OSTI2020

Growth and characterization of homoepitaxial β-Ga 2 O 3 layers

ß-Ga 2 O 3 is a next-generation ultra-wide bandgap semiconductor (E g = 4.8 eV to 4.9 eV) that can be homoepitaxially grown on commercial substrates, enabling next-generation power electronic devices among other important applications. Analyzing the quality of deposited homoepitaxial layers used in such devices is challenging, in part due to the large probing depth in traditional x-ray diffraction (XRD) and also due to the surface-sensitive nature of atomic force microscopy (AFM). Here, a combination of evanescent grazing-incidence skew asymmetric XRD and AFM are investigated as an approach to effectively characterize the quality of homoepitaxial ß-Ga 2 O 3 layers grown by molecular beam epitaxy at a variety of Ga/O flux ratios. Accounting for both structure and morphology, optimal films are achieved at a Ga/O ratio of ~1.15, a conclusion that would not be possible to achieve by either XRD or AFM methods alone. Finally, fabricated Schottky barrier diodes with thicker homoepitaxial layers are characterized by J-V and C-V measurements, revealing an unintentional doping density of 4.3×10 16 cm -3 - 2×10 17 cm -3 in the epilayer. These results demonstrate the importance of complementary measurement methods for improving the quality of the ß-Ga 2 O 3 homoepitaxial layers used in power electronic and other devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Analysis of dislocation configurations in SiC crystals through X-ray topography aided by ray tracing simulations

Silicon carbide as a wide bandgap semiconductor is of great research interest for its widespread deployment in a range of electronic and optoelectronic devices, particularly in power electronics. However, defects in silicon carbide crystals are still major concerns that is hampering the development of high-performance devices. X-ray topography, particularly using the synchrotron beam has been instrumental in characterizing and analyzing defect configurations in silicon carbide crystals to optimize crystal growth as well as understand the effect of defects on device performance. Here, in recent years, the use of ray-tracing simulation technique based on the orientation contrast mechanism to simulate contrast of defects observed on actual X-ray topographs has proven to be an effective approach to investigate the nature of crystallographic defects in various semiconductors. This review discusses the principle of ray-tracing simulation and its application and modifications to incorporate the effects of surface relaxation and photoelectric absorption to better simulate different dislocations observed in 4H–SiC as well as 6H–SiC crystals of various orientations. The adaptation to weak beam topography and plane wave topography is also discussed. The application of ray-tracing simulation in dislocation characterization of silicon carbide of different polytypes is systematically reviewed including different types of dislocations observed in both off-axis wafers and axial-sliced samples through synchrotron X-ray topography under various beam conditions, recording geometries and reflections. The result of ray-tracing simulation is further utilized in other studies including the investigation of effective penetration depth of all types of dislocations lying on the basal plane on grazing-incidence X-ray topography.

Engineering↗