Analysis of Extended X-ray Absorption Fine Structure (EXAFS) Data Using Artificial Intelligence Tech
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Terry, Jeff↗
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The eROSITA Final Equatorial-Depth Survey (eFEDS): Identification and characterization of the counterparts to point-like sources
In November 2019, eROSITA on board of the Spektrum-Roentgen-Gamma (SRG) observatory started to map the entire sky in X-rays. After the four-year survey program, it will reach a flux limit that is about 25 times deeper than ROSAT. During the SRG performance verification phase, eROSITA observed a contiguous 140 deg 2 area of the sky down to the final depth of the eROSITA all-sky survey (eROSITA Final Equatorial-Depth Survey; eFEDS), with the goal of obtaining a census of the X-ray emitting populations (stars, compact objects, galaxies, clusters of galaxies, and active galactic nuclei) that will be discovered over the entire sky. This paper presents the identification of the counterparts to the point sources detected in eFEDS in the main and hard samples and their multi-wavelength properties, including redshift. To identify the counterparts, we combined the results from two independent methods (NWAY and ASTROMATCH), trained on the multi-wavelength properties of a sample of 23k XMM-Newton sources detected in the DESI Legacy Imaging Survey DR8. Then spectroscopic redshifts and photometry from ancillary surveys were collated to compute photometric redshifts. Of the eFEDS sources, 24 774 of 27 369 have reliable counterparts (90.5%) in the main sample and 231 of 246 sources (93.9%) have counterparts in the hard sample, including 2514 (3) sources for which a second counterpart is equally likely. By means of reliable spectra, Gaia parallaxes, and/or multi-wavelength properties, we have classified the reliable counterparts in both samples into Galactic (2695) and extragalactic sources (22 079). For about 340 of the extragalactic sources, we cannot rule out the possibility that they are unresolved clusters or belong to clusters. Inspection of the distributions of the X-ray sources in various optical/IR colour-magnitude spaces reveal a rich variety of diverse classes of objects. The photometric redshifts are most reliable within the KiDS/VIKING area, where deep near-infrared data are also available. This paper accompanies the eROSITA early data release of all the observations performed during the performance and verification phase. Together with the catalogues of primary and secondary counterparts to the main and hard samples of the eFEDS survey, this paper releases their multi-wavelength properties and redshifts.
79 ASTRONOMY AND ASTROPHYSICS↗
The imprint of cosmic voids from the DESI Legacy Survey DR9 Luminous Red Galaxies in the Planck 2018 lensing map through spectroscopically calibrated mocks
The cross-correlation of cosmic voids with the lensing convergence (κ) map of the Cosmic Microwave Background (CMB) fluctuations provides a powerful tool to refine our understanding of the current cosmological model. However, several studies have reported a moderate tension (up to ∼2σ) between the lensing imprint of cosmic voids on the observed CMB and the ΛCDM signal predicted by simulations. To address this “lensing-is-low” tension and to obtain new, precise measurements of the signal, we exploit the large DESI Legacy Survey Luminous Red Galaxy (LRG) data set, covering approximately 19 500 deg 2 of the sky and including about 10 million LRGs at z < 1.05. Our ΛCDM template was created using the Buzzard mocks, which we specifically calibrated to match the clustering properties of the observed galaxy sample by exploiting more than one million DESI spectra. We identified our catalogs of 3D voids in the range 0.35 < z < 0.95 and cross-correlated them through a stacking methodology, dividing the sample into bins according to the redshift and λv values of the voids. For the full void sample, we report a 14σ detection of the lensing signal, with A κ = 1.016 ± 0.054, which increases to 17σ when considering the void-in-void (A κ = 0.944 ± 0.064) and the void-in-cloud (A κ = 0.975 ± 0.060) populations individually, the highest detection significance for studies of this kind. We observe a full agreement between observations and ΛCDM mocks across all redshift bins, sky regions, and void populations considered. In addition to these findings, our analysis highlights the importance of accurately matching sparseness and redshift error distributions between mocks and observations, as well as the role of λ v in enhancing the signal-to-noise ratio through void population discrimination.
79 ASTRONOMY AND ASTROPHYSICS↗
Effects of stereoisomeric structure and bond location on the ignition and reaction pathways of hexenes
The current work presents new experimental autoignition and speciation data on the two cis-hexene isomers: cis-2-hexene and cis-3-hexene. The new data provide insights on the effects of carbon-carbon double bond location and stereoisomeric structures on ignition delay times and reaction pathways for linear hexene isomers. Experiments were performed using the University of Michigan rapid compression facility to determine ignition delay times from pressure-time histories. Stoichiometric (Φ = 1.0) mixtures at dilution levels of inert gas to O 2 = 7.5:1 (mole basis) were investigated at an average pressure of 11 atm and temperatures from 809 to 1052 K. Speciation experiments were conducted at T = 900 K for the two cis-hexene isomers, where fast-gas sampling and gas chromatography were used to identify and quantify the two cis-hexene isomers and stable intermediate species. The ignition delay time data showed negligible sensitivity to the location of the carbon-carbon double bond and the stereoisomeric structure (cis-trans), and the species data showed no correlation with the stereoisomeric structure, but there was a strong correlation of some of the measured species with the location of the double bond in the hexene isomer. In particular, 2-hexene showed strong selectivity to propene, acetaldehyde, and 1,3-butadiene, and 3-hexene showed selectivity to propanal. Model predictions of ignition delay times were in excellent agreement with the experimental data. Furthermore, there was generally good agreement for the model predictions of the species data for 2-hexene; however, the mechanism overpredicted some of the small aldehyde (C 2 -C 4 ) species for 3-hexene. Reaction pathway analysis indicates the hexenes are almost exclusively consumed by H-atom abstraction reactions at the conditions studied (P = 11 atm, T > 900 K), and not by C 3 -C 4 scission as observed in high-temperature (>1300 K) hexene ignition studies. Improved estimates for 3-hexene + OH reactions may improve model predictions for the species measured in this work.
42 ENGINEERING↗
An initial exploration of Bayesian model calibration for estimating the composition of rocks and soils on Mars
The Mars Curiosity rover carries an instrument, ChemCam, designed to measure the composition of surface rocks and soil using laser-induced breakdown spectroscopy (LIBS). The measured spectra from this instrument must be analyzed to identify the component elements in the target sample, as well as their relative proportions. This process, which we call disaggregation, is complicated by so-called matrix effects, which describe nonlinear changes in the relative heights of emission lines as an unknown function of composition due to atomic interactions within the LIBS plasma. In this work, we explore the use of the plasma physics code ATOMIC, developed at Los Alamos National Laboratory, for the disaggregation task. ATOMIC has recently been used to model LIBS spectra and can robustly reproduce matrix effects from first principles. The ability of ATOMIC to predict LIBS spectra presents an exciting opportunity to perform disaggregation in a manner not yet tried in the LIBS community, namely via Bayesian model calibration. However, using it directly to solve our inverse problem is computationally intractable due to the large parameter space and the computation time required to produce a single output. Therefore, we also explore the use of emulators as a fast solution for this analysis. We discuss a proof of concept Gaussian process emulator for disaggregating two-element compounds of sodium and copper. The training and test datasets were simulated with ATOMIC using a Latin hypercube design. After testing the performance of the emulator, we successfully recover the composition of 25 test spectra with Bayesian model calibration.
97 MATHEMATICS AND COMPUTING↗
Network of networks: Time series clustering of AmeriFlux sites
Environmental observation networks, such as AmeriFlux, are foundational for monitoring ecosystem response to climate change, management practices, and natural disturbances; however, their effectiveness depends on their representativeness for the regions or continents. We proposed an empirical, time series approach to quantify the similarity of ecosystem fluxes across AmeriFlux sites. We extracted the diel and seasonal characteristics (i.e., amplitudes, phases) from carbon dioxide, water vapor, energy, and momentum fluxes, which reflect the effects of climate, plant phenology, and ecophysiology on the observations, and explored the potential aggregations of AmeriFlux sites through hierarchical clustering. While net radiation and temperature showed latitudinal clustering as expected, flux variables revealed a more uneven clustering with many small (number of sites < 5), unique groups and a few large (> 100) to intermediate (15–70) groups, highlighting the significant ecological regulations of ecosystem fluxes. Many identified unique groups were from under-sampled ecoregions and biome types of the International Geosphere-Biosphere Programme (IGBP), with distinct flux dynamics compared to the rest of the network. At the finer spatial scale, local topography, disturbance, management, edaphic, and hydrological regimes further enlarge the difference in flux dynamics within the groups. Nonetheless, our clustering approach is a data-driven method to interpret the AmeriFlux network, informing future cross-site syntheses, upscaling, and model-data benchmarking research. Finally, we highlighted the unique and underrepresented sites in the AmeriFlux network, which were found mainly in Hawaii and Latin America, mountains, and at under-sampled IGBP types (e.g., urban, open water), motivating the incorporation of new/unregistered sites from these groups.
54 ENVIRONMENTAL SCIENCES↗
A systematic comparison of machine learning methods for modeling of dynamic processes applied to combustion emission rate modeling
Ten established, data-driven dynamic algorithms are surveyed and a practical guide for understanding these methods generated. Existing Python programming packages for implementing each algorithm are acknowledged, and the model equations necessary for prediction are presented. A case study on a coal-fired power plant’s NO x emission rates is performed, directly comparing each modeling method’s performance on a mutual system. Each model is evaluated by its root mean squared error (RMSE) on out-of-sample future horizon predictions. Optimal hyperparameters are identified using either an exhaustive search or genetic algorithm. The top five model structures of each method are used to recursively predict future NO x emission rates over a 60-step time horizon. The RMSE at each future timestep is determined, and the recursive output prediction trends compared against measurements in time. The GRU neural network is identified as the best candidate for representing the system, demonstrating accurate and stable predictions across the future horizon by all considered models, while satisfactory performance was observed in several of the ARX/NARX formulations. Finally, these efforts have contributed 1) a concise resource of multiple proven dynamic machine learning methods, 2) a practical guide explaining the use of these methods, effectively lowering the “barrier-to-entry” of deploying such models in control systems, 3) a comparison study evaluating each method’s performance on a mutual system, 4) demonstration of accurate multi-timestep emissions modeling suitable for systems-level control, and 5) generalizable results demonstrating the suitability of each method for prediction over a multi-step future horizon to other complex dynamic systems.
42 ENGINEERING↗
New approach to precisely measure γ-ray intensities for long-lived fission products, with results for the decay of 95 Zr
For many fission products, the rays emitted following decay provide an easily-detectable signature that can be used to identify their quantities and distributions in a sample. As a result, γ-ray spectroscopy is often exploited to study fission-product yields, provided sufficiently accurate information on the γ-ray intensity is available. However, in many cases, the uncertainties in the existing nuclear data are large enough that they compromise the precision achievable for modern experiments and applications. To address this need, we have developed a new experimental method that is well suited to precisely measure absolute γ-ray intensities in the β decay of long-lived fission products. The approach involves the production of a radiopure sample by implantation of a mass-separated ion beam from the CAlifornium Rare Isotope Breeder Upgrade (CARIBU) facility on a thin carbon foil. The emitted β-decay radiation is detected with a 4π gas proportional counter and a meticulously efficiency-calibrated high-purity germanium (HPGe) detector. As a first measurement to demonstrate the approach, we studied the absolute γ-ray intensities of the strongest transitions following the β decay of 95 Zr and its decay-daughter 95 Nb, and determined them to fractional precisions of better than 1–2%. In addition, with a larger sample of activity produced through neutron irradiation of an isotopically-enriched Zr foil, we performed a high-precision measurement of the relative γ-ray intensities following the decay of 95 Zr with just the HPGe detector. Here, the sample-production method at CARIBU and the coincidence detection approach demonstrated here can be applied to study fission products with half-lives longer than a day, which includes isotopes important not only for nuclear-energy and national-security applications, but also for medical-isotope research and environmental monitoring.
4π↗
Comparison of the stellar populations of bulges and discs using the MaNGA survey
We use the MaNGA integral field spectroscopic survey of low-redshift galaxies to compare the stellar populations of the bulge and disc components, identified from their Sérsic profiles, for various samples of galaxies. Bulge-dominated regions tend to be more metal-rich and have slightly older stellar ages than their associated disc-dominated regions. The metallicity difference is consistent with the deeper gravitational potential in bulges relative to discs, which allows bulges to retain more of the metals produced by stars. The age difference is due to star formation persisting longer in discs relative to bulges. Relative to galaxies with lower stellar masses, galaxies with higher stellar masses tend to have bulge-dominated regions that are more metal-rich and older (in light-weighted measurements) than their disc-dominated regions. This suggests high-mass galaxies quench from the inside out, while lower-mass galaxies quench across the whole galaxy simultaneously. Early-type galaxies tend to have bulge-dominated regions the same age as their disc-dominated regions, while late-type galaxies tend to have disc-dominated regions significantly younger than their bulge-dominated regions. Central galaxies tend to have a greater metallicity difference between their bulge-dominated regions and disc-dominated regions than satellite galaxies at similar stellar mass. This difference may be explained by central galaxies being subject to mergers or extended gas accretion bringing new, lower-metallicity gas to the disc, thereby reducing the average metallicity and age of the stars; quenching of satellite discs may also play a role.
79 ASTRONOMY AND ASTROPHYSICS↗
Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte
Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.
Liu, Jue [ORNL] (ORCID:000000024453910X)↗
Electron ptychography reveals a ferroelectricity dominated by anion displacements
Sodium niobate, a lead-free ferroic material, hosts delicately balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here we show that the resulting macroscopic ferroelectricity exhibits an unconventional microscopic structure using multislice electron ptychography. This technique overcomes multiple scattering artefacts limiting conventional electron microscopy, enabling both lateral spatial resolution beyond the diffraction limit and recovery of three-dimensional structural information. These imaging capabilities allow us to separate the ferroelectric interior of the sample from the relaxed surface structure and identify the soft phonon mode and related structural distortions with picometre precision. Unlike conventional ferroelectric perovskites, we find that the polar distortion in this material involves minimal distortions of the cation sublattices and is instead dominated by anion displacements relative to the niobium sublattice. We establish limits on film thickness for interfacial octahedral rotation engineering and directly visualize a random octahedral rotation pattern, arising from the flat dispersion of the associated phonon mode.
ferroelectrics and multiferroics↗
X-ray linear dichroic tomography of crystallographic and topological defects
Abstract The functionality of materials is determined by their composition 1–4 and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them 5,6 . Until now, characterization techniques that map the distribution of grains, their orientation and the presence of defects have been limited to surface investigations, to spatial resolutions of a few hundred nanometres or to systems of thickness around 100 nm, thus requiring destructive sample preparation for measurements and preventing the study of system-representative volumes or the investigation of materials under operational conditions 7–15 . Here we present X-ray linear dichroic orientation tomography (XL-DOT), a quantitative, non-invasive technique that allows for an intragranular and intergranular characterization of extended polycrystalline and non-crystalline 16 materials in three dimensions. We present the detailed characterization of a polycrystalline sample of vanadium pentoxide (V 2 O 5 ), a key catalyst in the production of sulfuric acid 17 . We determine the nanoscale composition, microstructure and crystal orientation throughout the polycrystalline sample with 73 nm spatial resolution. We identify and characterize grains, as well as twist, tilt and twin grain boundaries. We further observe the creation and annihilation of topological defects promoted by the presence of volume crystallographic defects. The non-destructive and spectroscopic nature of our method opens the door to operando combined chemical and microstructural investigations 11,18 of functional materials, including energy, mechanical and quantum materials.
Science & Technology - Other Topics↗
Evolution of micro-pores in Ni–Cr alloys via molten salt dealloying
Porous materials with high specific surface area, high porosity, and high electrical conductivity are promising materials for functional applications, including catalysis, sensing, and energy storage. Molten salt dealloying was recently demonstrated in microwires as an alternative method to fabricate porous structures. The method takes advantage of the selective dissolution process introduced by impurities often observed in molten salt corrosion. This work further investigates molten salt dealloying in bulk Ni–20Cr alloy in both KCl–MgCl 2 and KCl–NaCl salts at 700 °C, using scanning electron microscopy, energy dispersive spectroscopy, and X-ray diffraction (XRD), as well as synchrotron X-ray nano-tomography. Micro-sized pores with irregular shapes and sizes ranging from sub-micron to several microns and ligaments formed during the process, while the molten salt dealloying was found to progress several microns into the bulk materials within 1–16 h, a relatively short reaction time, enhancing the practicality of using the method for synthesis. The ligament size increased from ~ 0.7 μm to ~ 1.3 μm in KCl–MgCl 2 from 1 to 16 h due to coarsening, while remaining ~ 0.4 μm in KCl–NaCl during 16 h of exposure. The XRD analysis shows that the corrosion occurred primarily near the surface of the bulk sample, and Cr 2 O 3 was identified as a corrosion product when the reaction was conducted in an air environment (controlled amount sealed in capillaries); thus surface oxides are likely to slow the morphological coarsening rate by hindering the surface diffusion in the dealloyed structure. 3D-connected pores and grain boundary corrosion were visualized by synchrotron X-ray nano-tomography. This study provides insights into the morphological and chemical evolution of molten salt dealloying in bulk materials, with a connection to molten salt corrosion concerns in the design of next-generation nuclear and solar energy power plants.
36 MATERIALS SCIENCE↗
High-velocity CP2 stars in the Galactic halo
The second subclass of chemically peculiar stars, the CP2 stars, are early-type stars exhibiting anomalous abundances with variable line strengths possibly also accompanied by photometric variability that typically belong to the Galactic disk. However, a small fraction of these objects were recently found to be located far from the Galactic plane and are thought to belong to the Galactic halo, which is unexpected for this class of objects. Our study investigates the halo membership of the proposed halo CP2 star candidates based on their velocities and Galactic orbits, to determine their points of origin. In addition, we searched for further halo CP2 star candidates using an as-yet-unpublished sample of CP stars. Our analysis relied on the astrometry from the early third Gaia data release and radial velocities based on the spectroscopy from LAMOST and SDSS, which was also employed in spectral classification. The light variability of the confirmed CP2 stars in our sample was analyzed using data from the ZTF and ATLAS surveys. After filtering our initial sample using kinematic and spectroscopic criteria, we identified six CP2 stars with kinematical properties consistent with a halo membership. The orbits of these stars are in agreement with an origin in the Galactic disk where they were probably ejected through dynamical interactions or in the binary supernova scenario, making them the first runaway CP2 stars known.
79 ASTRONOMY AND ASTROPHYSICS↗
The occurrence rate of galaxies with polar structures may be significantly underestimated
Polar-ring galaxies are photometrically and kinematically decoupled systems that are highly inclined to the major axis of the host. These galaxies have been explored since the 1970s, but the rarity of these systems has made such systematic studies difficult. However, over 250 good candidates have been identified. In this work, we examine a sample of over 18 000 galaxies from the Sloan Digital Sky Survey (SDSS) Stripe 82 for the presence of galaxies with polar structures. Using deep SDSS Stripe 82, DESI Legacy Imaging Surveys, and Hyper Suprime-Cam Subaru Strategic Program, we selected 53 good candidate galaxies with photometrically decoupled polar rings, 9 galaxies with polar halos, 6 galaxies with polar bulges, and 34 possibly forming polar-ring galaxies, versus 13 polar-ring candidates previously selected in Stripe 82. Our results suggest that the occurrence rate of galaxies with polar structures may be significantly underestimated, as revealed by the deep observations, and may amount to 1–3% of non-dwarf galaxies.
Astronomy & Astrophysics↗
ZTF-SEDm Type Ia supernova sample for Twins Embedding spectrophotometric standardization
Aims. This paper has two aims: the first aim is to build a large homogeneous spectrophotometric sample of Type Ia supernovae (SNe Ia) from the second data release of the Zwicky Transient Facility (ZTF DR2). We used the spectrum sample from the low-resolution ( R ∼ 100) SEDmachine (SEDm) Integral Field Spectrograph (IFS) that gathered 3069 spectra. This is one of the largest samples of such collections that can attempt to reproduce the Twins Embedding (TE) spectrophotometric standardization method. This is our second objective. The method was developed based on high-quality spectra from 200 SNe Ia of the Nearby Supernova factory (SNfactory) and led to an exceptionally low value of 0.073 mag for the intrinsic scatter. Methods. As the SEDm is not designed as a spectrophotometric instrument, we first improved the flux-calibration accuracy of the SN Ia spectrum sample using the ZTF photometric data, which were calibrated at the percent level. We corrected the spectra for second-order polynomials, fitted by comparing the synthetic photometry in the ZTF g , r , i filters with the light-curve (LC) data. We then applied the three steps of the TE parameterization to a subset of 783 ZTF SN spectra near maximum light while comparing results from SNfactory and ZTF. We finally analyzed the standardization methods based on the TE parameters. Results. The precision of the phase-correction model, which is the first step of the TE, is estimated at 0.01 mag in g band based on ZTF data. Despite the challenge posed by the spectrum-extraction pipeline associated with the SEDm (flux calibration, leftover host signal, low signal-to-noise ratio, and low resolution), we applied a first standardization in color based on the second step of the TE, called read between the lines (RBTL), to the ZTF sample. We reached a Hubble residual scatter of 0.153 mag, all in normalized median absolute deviation, which is to be compared to the ∼0.11 mag obtained with the SNfactory data. The SALT color and stretch standardization reaches a scatter of 0.164 mag for the same ZTF SN Ia sample, and its host steps are ∼0.1 mag and zero for RBTL. When considering the scatter due to the redshift error and flux calibration error, we estimated a RBTL scatter of ∼0.129 mag for this ZTF sample as an upper limit because we identified an additional contribution from a systematic error in color. We tested the standardization based on the nonlinear TE parameters, and, as expected from the low spectrum quality, it did not improve the overall dispersion. Conclusions. We release 1897 flux calibrated spectra of 1607 SNe Ia with an estimated photometric accuracy of 0.07 mag. We further demonstrate that some amount of spectrophotometric SN Ia standardization can be done with limited-quality spectra. The RBTL standardization is more efficient than that of SALT with one parameter less, and the resulting host steps are consistent with zero. This makes it less prone to astrophysical bias. For future spectroscopic surveys, targeting the extraction pipeline for a thorough flux calibration and good signal-to-noise ratio would enable us to compute the full TE standardization, which would further reduce the scatter in the distance estimate.
Ganot, C↗
Solvent reaction coordinate for an S N 2 reaction
We study the prototypical S N 2 reaction Cl – + CH 3 Cl → CH 3 Cl + Cl – in water using QM/MM computer simulations with transition path sampling and inertial likelihood maximization. We have identified a new solvent coordinate that improves upon the original atom-exchange coordinate used in the classic analysis by Chandrasekhar, Smith, and Jorgensen. The new solvent coordinate quantifies instantaneous solvent induced polarization relative to equilibrium charge density at each point along the reaction pathway. In this paper, we will present free energy surfaces, transmission coefficients, and committor tests associated with this collective coordinate.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Probing unintentional Fe impurity incorporation in MOCVD homoepitaxy GaN: Toward GaN vertical power devices
Unintentional impurity incorporation in GaN drift layers represents a challenging issue that can limit their potential performance in vertical power devices. In this paper, we focus on studying the origins of Fe impurity incorporation in metal-organic chemical vapor deposition (MOCVD) grown GaN materials. Acting as a compensator in n-type GaN drift layers, Fe impurities can reduce the electron mobility in GaN and limit the lowest controllable doping level. Two sources, the sample cleaning process and growth susceptor, were identified as the main mechanisms of Fe incorporation in the MOCVD GaN growth process. It was found that solvent cleaning of the wafer can introduce significant Fe contamination at the growth interface, which would slowly be incorporated into the GaN epilayer, thus causing background Fe impurity as high as 10 17 cm -3 level. Moreover, the Fe impurity in the coating material on the susceptor can introduce additional Fe impurity during the growth process. Our studies revealed that the Fe impurity level could be significantly suppressed by more than two orders when an alternative cleaning process was used and the susceptor surface was fully covered by substrates. Characterization of the Fe impurity concentrations was performed via secondary ion mass spectrometry. The trap level (E C - 0.57) eV from deep-level transient spectroscopy that had previously been attributed to Fe confirmed the carrier compensation effect from Fe. Room temperature Hall mobility as high as 1007 cm 2 /V s was achieved on the MOCVD grown low-Fe GaN. Results from this work will provide guidance for achieving high purity GaN toward high performance GaN vertical power devices.
42 ENGINEERING↗