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In this article, we investigate the in-situ growth of Al$_2$O$_3$ on $\beta$-Ga$_2$O$_3$ using metal-organic chemical vapor deposition (MOCVD) at a high temperature of 800{\deg}C. The Al$_2$O$_3$ is grown within the same reactor as the $\beta$-Ga$_2$O$_3$, employing trimethylaluminum (TMAl) and O$_2$ as precursors without breaking the vacuum. We characterize the shallow and deep-level traps through stressed capacitance-voltage (C-V) and photo-assisted C-V methods. The high-temperature deposited dielectric demonstrates an impressive breakdown field of approximately 10 MV/cm. Furthermore, we evaluate the reliability and lifetime of the dielectrics using time-dependent dielectric breakdown (TDDB) measurements. By modifying the dielectric deposition process to include a high-temperature (800{\deg}C) thin interfacial layer and a low-temperature (600{\deg}C) bulk layer, we report a 10-year lifetime under a stress field of 3.5 MV/cm along a breakdown field of 7.8 MV/cm.

We report on metalorganic chemical vapor deposition (MOCVD) growth of controllably Si-doped 4.5 $\mu$m thick $\beta$-Ga$_2$O$_3$ films with electron concentrations in the 10$^{15}$ cm$^{-3}$ range and record-high room temperature Hall electron mobilities of up to 200 cm$^2$/V.s, reaching the predicted theoretical maximum room temperature mobility value for $\beta$-Ga$_2$O$_3$. Growth of the homoepitaxial films was performed on Fe-doped (010) $\beta$-Ga$_2$O$_3$ substrates at a growth rate of 1.9 $\mu$m/hr using TEGa as the Gallium precursor. To probe the background electron concentration, an unintentionally doped film was grown with a Hall concentration of 3.43 x 10$^{15}$ cm$^{-3}$ and Hall mobility of 196 cm$^2$/V.s. Growth of intentionally Si-Doped films was accomplished by fixing all growth conditions and varying only the silane flow, with controllable Hall electron concentrations ranging from 4.38 x 10$^{15}$ cm$^{-3}$ to 8.30 x 10$^{15}$ cm$^{-3}$ and exceptional Hall mobilities ranging from 194 - 200 cm$^2$/V.s demonstrated. C-V measurements showed a flat charge profile with the N$_D^+$ - N$_A^-$ values correlating well with the Hall-measured electron concentration in the films. SIMS measurements showed the silicon atomic concentration matched the Hall electron concentration with Carbon and Hydrogen below detection limit in the films. The Hall, C-V, and SIMS data indicate the growth of high-quality 4.5 $\mu$m thick $\beta$-Ga$_2$O$_3$ films and controllable doping into the mid 10$^{15}$ cm$^{-3}$ range. These results demonstrate MOCVD growth of electronics grade record-high mobility, low carrier density, and thick $\beta$-Ga$_2$O$_3$ drift layers for next generation vertical $\beta$-Ga$_2$O$_3$ power devices., Comment: 16 Pages, 10 Figures, 2 Tables

Monoclinic $\beta$-Ga$_2$O$_3$ films grown on $c$-plane sapphire have been shown to exhibit six $(\bar{2}01)$-plane oriented domains, which are equally-spaced-by-rotation around the surface normal and equally-sized-by-volume that render the film optical response effectively uniaxial. We derive and discuss an optical model suitable for ellipsometry data analysis of such films. We model mid- and far-infrared ellipsometry data from undoped and electrically insulating films with an effective uniaxial dielectric tensor based on projections of all phonon modes within the rotation domains parallel and perpendicular to the sample normal, i.e., to the reciprocal lattice vector $\mathbf{g}_{\bar{2}01}$. Two effective response functions are described by model, and found sufficient to calculate ellipsometry data that best-match measured ellipsometry data from a representative film. We propose to render either effective dielectric functions, or inverse effective dielectric functions, each separately for electric field directions parallel and perpendicular to $\mathbf{g}_{\bar{2}01}$, by sums of Lorentz oscillators, which permit to determine either sets of transverse optical phonon mode parameters, or sets of longitudinal optical phonon mode parameters, respectively. Transverse optical modes common to both dielectric functions can be traced back to single crystal modes with $B_{\mathrm{u}}$ character, while modes with $A_{\mathrm{u}}$ character only appear within the dielectric function for polarization perpendicular to the sample surface. The thereby obtained parameter sets reveal all phonon modes anticipated from averaging over the six-fold rotation domains of single crystal $\beta$-Ga$_2$O$_3$, but with slightly shifted transverse optical, and completely different longitudinal optical phonon modes., Comment: 14 pgaes, 8 figures

Diffusion of native defects such as vacancies and their interactions with impurities are fundamental in semiconductor crystal growth, device processing, and long-term aging of equilibration and transient diffusion of vacancies are rarely investigated. We used aluminum-gallium oxide/gallium oxide superlattices (SLs) to detect and analyze transient diffusion of cation vacancies during annealing in O2 at 1000-1100 C. Using a novel finite difference scheme for the diffusion equation with time- and space-varying diffusion constant, we extract diffusion constants for Al, Fe, and cation vacancies under the given conditions, including the vacancy concentration dependence for Al. indicate that vacancies present in the substrate transiently diffuse through the SLs, interacting with Sn as it also diffuses. In the case of SLs grown on Sn-doped beta-gallium oxide substrates, gradients observed in the extent of Al diffusion indicate that vacancies present in the substrate transiently diffuse through the SLs, interacting with Sn as it also diffuses. In the case of SLs grown on (010) Fe-doped substrates, the Al diffusion is uniform through the SLs, indicating a depth-uniform concentration of vacancies. We find no evidence in either case for the introduction of gallium vacancies from the free surface at rates sufficient to affect Al diffusion down to ppm concentrations, which has important bearing on the validity of typically-made assumptions of vacancy equilibration. Additionally, we show that unintentional impurities in Sn-doped gallium oxide such as Fe, Ni, Mn, Cu, and Li also diffuse towards the surface and accumulate. Many of these likely have fast interstitial diffusion modes capable of destabilizing devices over time, thus highlighting the importance of controlling unintentional impurities in beta-gallium oxide wafers., Comment: 11 pages, 4 figures, references a supplimental which will be submitted seperately

This work reports high carrier mobilities and growth rates, simultaneously in low unintentionally-doped UID (10$^{15}$ cm$^{-3}$) MOCVD-grown thick $\beta$-Ga$_2$O$_3$ epitaxial drift layers, with thicknesses reaching up to 6.3 $\mu$m, using triethylgallium (TEGa) as a precursor. Record high room temperature Hall mobilities of 187-190 cm$^2$/Vs were measured for background carrier density values of 2.4 - 3.5$\times$10$^{15}$ cm$^{-3}$ grown at a rate of 2.2 $\mu$m/hr. A controlled background carrier density scaling from 3.3$\times$10$^{16}$ cm$^{-3}$ to 2.4$\times$10$^{15}$ cm$^{-3}$ is demonstrated, without the use of intentional dopant gases such as silane, by controlling the growth rate and O$_2$/TEGa ratio. Films show smooth surface morphologies of 0.8-3.8 nm RMS roughness for film thicknesses of 1.24 - 6.3$\mu$m. Vertical Ni Schottky barrier diodes (SBDs) fabricated on UID MOCVD material were compared with those fabricated on hydride vapor phase epitaxy (HVPE) material, revealing superior material and device characteristics. MOCVD SBDs on a 6.3 $\mu$m thick epitaxial layer show a uniform charge vs. depth profile of $\sim$2.4$\times$10$^{15}$ cm$^{-3}$, an estimated $\mu$$_{drift}$ of 132 cm$^2$/Vs, a breakdown voltage (V$_{BR}$) close to 1.2 kV and a surface parallel plane field of 2.05MV/cm without any electric field management - setting record-high parameters for any MOCVD-grown $\beta$-Ga$_2$O$_3$ vertical diode to date., Comment: 14 pages, 14 figures, 1 table

We demonstrate a new substrate cleaning and buffer growth scheme in $\beta$-Ga$_2$O$_3$ epitaxial thin films using metalorganic vapor phase epitaxy (MOVPE). For the channel structure, a low-temperature (LT, 600 $^\circ$C) undoped Ga$_2$O$_3$ buffer is grown followed by transition layers to a high-temperature (HT, 810 $^\circ$C) Si-doped Ga$_2$O$_3$ channel layers without growth interruption. The (010) Ga$_2$O$_3$ Fe-doped substrate cleaning uses solvent cleaning followed by an additional HF (49% in water) treatment for 30 mins before the epilayer growth. This step is shown to compensate the parasitic Si channel at the epilayer-substrate interface that originates from the substrate polishing process or contamination from the ambient. SIMS analysis shows the Si peak atomic density at the substrate interface is several times lower than the Fe atomic density in the substrate - indicating full compensation. The elimination of the parasitic electron channel at the epi-substrate interface was also verified by electrical (capacitance-voltage profiling) measurements. In the LT-grown buffer layers, it is seen that the Fe forward decay tail from the substrate is very sharp with a decay rate of $\sim$ 9 nm$/$dec. These channels show record high electron mobility in the range of 196 - 85 cm$^2$/Vs in unintentionally doped and Si-doped films in the doping range of 2$\times$10$^{16}$ to 1$\times$10$^{20}$ cm$^{-3}$. Si delta-doped channels were also grown utilizing this substrate cleaning and the hybrid LT-buffers. Record high electron Hall mobility of 110 cm$^2$/Vs was measured for sheet charge density of 9.2$\times$10$^{12}$ cm$^{-2}$. This substrate cleaning combined with the LT-buffer scheme shows the potential of designing Si-doped $\beta$-Ga$_2$O$_3$ channels with exceptional transport properties for high performance gallium oxide-based electron devices., Comment: 20 pages, 10 figures

Ulta-wide bandgap semiconductors based on $\beta$-Ga$_2$O$_3$ offer the potential to achieve higher power switching performance, efficiency, and lower manufacturing cost than today's wide bandgap power semiconductors. However, the most critical challenge to the commercialization of Ga$_2$O$_3$ electronics is overheating, which impacts the device's performance and reliability. We fabricated a Ga$_2$O$_3$/4H-SiC composite wafer using a fusion-bonding method. A low temperature ($\le$ 600 $^{\circ}$C) epitaxy and device processing approach based on low-temperature (LT) metalorganic vapor phase epitaxy is developed to grow a Ga$_2$O$_3$ epitaxial channel layer on the composite wafer and subsequently fabricate into Ga$_2$O$_3$ power MOSFETs. This LT approach is essential to preserve the structural integrity of the composite wafer. These LT-grown epitaxial Ga$_2$O$_3$ MOSFETs deliver high thermal performance (56% reduction in channel temperature), high voltage blocking capabilities up to 2.45 kV, and power figures of merit of $\sim$ 300 MW/cm$^2$, which is a record high for any heterogeneously integrated Ga$_2$O$_3$ devices reported to date. This work is the first realization of multi-kilovolt homoepitaxial Ga$_2$O$_3$ power MOSFETs fabricated on a composite substrate with high heat transfer performance which delivers state-of-the-art power density values while running much cooler than those on native substrates. Thermal characterization and modeling results reveal that a Ga$_2$O$_3$/diamond composite wafer with a reduced Ga$_2$O$_3$ thickness ($\sim$ 1 $\mu$m) and thinner bonding interlayer ($<$ 10 nm) can reduce the device thermal impedance to a level lower than today's GaN-on-SiC power switches., Comment: 17 pages, 9 figures

We report on the realization of record low resistance Ohmic contacts to MOVPE-grown heavily Si-doped $\beta$-Ga$_2$O$_3$ and $\beta$-(Al$_x$Ga$_1-x$)$_2$ O$_3$ epitaxial films. Transfer length measurement (TLM) patterns were fabricated on the heavily Si-doped homoepitaxial $\beta$-Ga$_2$O$_3$ films with electron concentration (n) ranging from 1.77 to 3.23e20 cm^-3. Record low specific contact resistance and total contact resistance (Rc) of 1.62e-7 Ohm.cm^2 and 0.023 Ohm.mm were realized for $\beta$-Ga$_2$O$_3$: Si films with n > 3e20 cm^-3. TLM structures were also fabricated on heavily Si doped coherently strained $\beta$-(Al$_x$Ga$_1-x$)$_2$ O$_3$ (x=12%, 17% and 22%) films. The film with 12% Al composition (n=1.23e20 cm^-3) showed \r{ho}c of 5.85e-6 Ohm.cm^2, but it increased to 2.19e-4 Ohm.cm^2 for a layer with a 22% Al composition. Annealing the samples post metal deposition has generally led to a decrease in contact resistance, but for high Al content $\beta$-(Al$_x$Ga$_1-x$)$_2$ O$_3$, the contact resistance did not change significantly after the annealing process. The low contact resistance values measured in this work are very promising for the fabrication of high frequency power devices.

In this letter, fin-shape tri-gate $\beta$-Ga$_{2}$O$_{3}$ lateral MESFETs are demonstrated with a high power figure of merit of 0.95 GW/cm$^{2}$ - a record high for any $\beta$-Ga$_{2}$O$_{3}$ transistor to date. A low-temperature undoped buffer-channel stack design is developed which demonstrates record high Hall and drift electron mobilities in doped $\beta$-Ga$_{2}$O$_{3}$ channels allowing for low ON resistances R$_{ON}$ in $\beta$-Ga$_{2}$O$_{3}$ MESFETs. Fin-widths (W$_{fin}$) were 1.2-1.5 $\mu$m and there were 25 fins (N$_{fin}$) per device with a trench depth of $\sim$1$\mu$m. A $\beta$-Ga$_2$O$_3$ MESFET with a source-drain length of 6.4 $\mu$m exhibits a high ON current (187 mA/mm), low R$_{ON}$ (20.5 $\Omega$.mm) and a high average breakdown field (4.2 MV/cm). All devices show very low reverse leakage until catastrophic breakdown for breakdown voltages scaled from 1.1kV to $\sim$3kV. This work demonstrates the potential of channel engineering in improving $\beta$-Ga$_{2}$O$_{3}$ device performance toward lower conduction losses for low-to-medium voltage applications., Comment: 4 pages, 5 pages

While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical simulations of these quantum algorithms. In particular, the quantum phase estimation (QPE) algorithm is among several approaches that have attracted much attention in recent years for its genuine quantum character. However, it is memory-intensive to simulate and intractable for moderate system sizes. This paper discusses the performance and applicability of QPESIM, a new simulation of the QPE algorithm designed to take advantage of modest computational resources. In particular, we demonstrate the versatility of QPESIM in simulating various electronic states by examining the ground and core-level states of H$_2$O. For these states, we also discuss the effect of the active-space size on the quality of the calculated energies. For the high-energy core-level states, we demonstrate that new QPE simulations for active spaces defined by 15 active orbitals significantly reduce the errors in core-level excitation energies compared to earlier QPE simulations using smaller active spaces.

Early but promising results in quantum computing have been enabled by the concurrent development of quantum algorithms, devices, and materials. Classical simulation of quantum programs has enabled the design and analysis of algorithms and implementation strategies targeting current and anticipated quantum device architectures. In this paper, we present a graph-based approach to achieve efficient quantum circuit simulation. Our approach involves partitioning the graph representation of a given quantum circuit into acyclic sub-graphs/circuits that exhibit better data locality. Simulation of each sub-circuit is organized hierarchically, with the iterative construction and simulation of smaller state vectors, improving overall performance. Also, this partitioning reduces the number of passes through data, improving the total computation time. We present three partitioning strategies and observe that acyclic graph partitioning typically results in the best time-to-solution. In contrast, other strategies reduce the partitioning time at the expense of potentially increased simulation times. Experimental evaluation demonstrates the effectiveness of our approach.

Field-plated (FP) depletion-mode MOVPE-grown $\beta$-Ga$_2$O$_3$ lateral MESFETs are realized with superior reverse breakdown voltages and ON currents. A sandwiched SiN$_x$ dielectric field plate design was utilized that prevents etching-related damage in the active region and a deep mesa-etching was used to reduce reverse leakage. The device with L$_{GD}$ = 34.5 $\mu$m exhibits an ON current (I$_{DMAX}$) of 56 mA/mm, a high I$_{ON}$/I$_{OFF}$ ratio $>$ 10$^8$ and a very low reverse leakage until catastrophic breakdown at $\sim$ 4.4kV. The highest measurable V$_{BR}$ recorded was 4.57 kV (L$_{GD}$ = 44.5 $\mu$m). An LFOM of 132 MW/cm$^2$ was calculated for a V$_{BR}$ of $\sim$ 4.4 kV. The reported results are the first $>$ 4kV-class Ga$_2$O$_3$ transistors to surpass the theoretical FOM of Silicon. These are also the highest I$_{DMAX}$ and lowest R$_{ON}$ values achieved simultaneously for any $\beta$-Ga$_2$O$_3$ device with V$_{BR}$ $>$ 4kV to date. This work highlights that high breakdown voltages (V$_{BR}$), high lateral figure of merit (LFOM) and high ON currents can be achieved simultaneously in $\beta$-Ga$_2$O$_3$ lateral transistors., Comment: 4 pages, 5 figures

In this work, bulk Czochralski-grown single crystals of 10 mol. % Al2O3 alloyed B-Ga2O3 - monoclinic 10% AGO or B-(Al0.1Ga0.9)2O3 - are obtained, which show +0.20 eV increase in the bandgap compared with unintentionally doped B-Ga2O3. Further, growths of 33% AGO - B-(Al0.33Ga0.67)2O3 - and 50% AGO - B-(Al0.5Ga0.5)2O3 or B-AlGaO3 - produce polycrystalline single-phase monoclinic material (B-AGO). All three compositions are investigated by x-ray diffraction, Raman spectroscopy, optical absorption, and 27Al nuclear magnetic resonance (NMR). By investigating single phase B-AGO over a large range of Al2O3 concentrations (10 - 50 mol. %), broad trends in the lattice parameter, vibrational modes, optical bandgap, and crystallographic site preference are determined. All lattice parameters show a linear trend with Al incorporation. According to NMR, aluminum incorporates on both crystallographic sites of B-Ga2O3, with a slight preference for the octahedral (GaII) site, which becomes more disordered with increasing Al. Single crystals of 10% AGO were also characterized by x-ray rocking curve, transmission electron microscopy, purity (glow discharge mass spectroscopy and x-ray fluorescence), optical transmission (200 nm - 20 um wavelengths), and resistivity. These measurements suggest that electrical compensation by impurity acceptor doping is not the likely explanation for high resistivity, but rather the shift of a hydrogen level from a shallow donor to a deep acceptor due to Al alloying. .. Cont. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Applied Physics 131 155702.

Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic structure theory has motivated the development of multiple tensor algebra frameworks targeting heterogeneous computing platforms. In this paper, we present Tensor Algebra for Many-body Methods (TAMM), a framework for productive and performance-portable development of scalable computational chemistry methods. The TAMM framework decouples the specification of the computation and the execution of these operations on available high-performance computing systems. With this design choice, the scientific application developers (domain scientists) can focus on the algorithmic requirements using the tensor algebra interface provided by TAMM whereas high-performance computing developers can focus on various optimizations on the underlying constructs such as efficient data distribution, optimized scheduling algorithms, efficient use of intra-node resources (e.g., GPUs). The modular structure of TAMM allows it to be extended to support different hardware architectures and incorporate new algorithmic advances. We describe the TAMM framework and our approach to sustainable development of tensor contraction-based methods in computational chemistry applications. We present case studies that highlight the ease of use as well as the performance and productivity gains compared to other implementations.

In this work, we explore the impact of logical stochastic Pauli and coherent Z-rotation errors on quantum algorithms. We evaluate six canonical quantum algorithms' intrinsic resilience to the logical qubit and gate errors by performing the Monte Carlo simulations guided by the quantum jump formalism. The results suggest that the resilience of the studied quantum algorithms decreases as the number of qubits and the depth of the algorithms' circuits increase for both Pauli and Z-rotation errors. Our results also suggest that the algorithms split into two different groups in terms of algorithmic resilience. The evolution of Hamiltonian, Simon and the quantum phase estimation algorithms are less resilient to logical errors than Grover's search, Deutsch-Jozsa and Bernstein-Vazirani algorithms.

We demonstrate over 3 kV gate-pad-connected field plated (GPFP) $\beta$-Ga$_2$O$_3$ lateral MESFETs with high lateral figure of merit (LFOM) using metalorganic vapor phase epitaxy (MOVPE) grown channel layers and regrown ohmic contact layers. Using an improved low-temperature MOVPE selective area epitaxy process, we show that a total contact resistance to the channel as low as 1.4 $\Omega$.mm can be achieved.The GPFP design adopted here using PECVD (plasma-enhanced chemical vapor deposition) deposited SiN$_x$ dielectric and SiN$_x$/SiO$_2$ wrap-around passivation exhibits up to ~14% improved R$_{ON}$, up to ~70% improved breakdown voltage (V$_{BR}$ = V$_{DS}$ - V$_{GS}$) resulting in up to $\sim$3$\times$ higher LFOM compared to non-FP $\beta$-Ga$_2$O$_3$ lateral MESFETs. The V$_{BR}$ (~2.5 kV) and LFOM (355 MW/cm$^2$) measured simultaneously in our GPFP $\beta$-Ga$_2$O$_3$ lateral MESFET (with L$_{GD}$ = 10 $\mu$m) is the highest value achieved in any depletion-mode $\beta$-Ga$_2$O$_3$ lateral device., Comment: 6 pages, 5 figures

In recent years, the increasing complexity in scientific simulations and emerging demands for training heavy artificial intelligence models require massive and fast data accesses, which urges high-performance computing (HPC) platforms to equip with more advanced storage infrastructures such as solid-state disks (SSDs). While SSDs offer high-performance I/O, the reliability challenges faced by the HPC applications under the SSD-related failures remains unclear, in particular for failures resulting in data corruptions. The goal of this paper is to understand the impact of SSD-related faults on the behaviors of complex HPC applications. To this end, we propose FFIS, a FUSE-based fault injection framework that systematically introduces storage faults into the application layer to model the errors originated from SSDs. FFIS is able to plant different I/O related faults into the data returned from underlying file systems, which enables the investigation on the error resilience characteristics of the scientific file format. We demonstrate the use of FFIS with three representative real HPC applications, showing how each application reacts to the data corruptions, and provide insights on the error resilience of the widely adopted HDF5 file format for the HPC applications., Comment: 12 pages, 9 figures, 4 tables, accepted by IEEE Cluster'21

Heterogeneous integration strategies are increasingly being employed to achieve more compact and capable electronics systems for multiple applications including space, electric vehicles, and wearable and medical devices. To enable new integration strategies, the growth and transfer of thin electronic films and devices, including III-nitrides, metal oxides, and two-dimensional (2D) materials, using 2D boron nitride (BN)-on-sapphire templates is demonstrated. The van der Waals BN layer, in this case, acts as a preferred mechanical release layer for precise separation at the substrate-film interface and leaves a smooth surface suitable for van der Waals bonding. A tensilely-stressed Ni layer sputtered on top of the film induces controlled spalling fracture which propagates at the BN/sapphire interface. By incorporating controlled spalling, the process yield and sensitivity is greatly improved, owed to the greater fracture energy provided by the stressed metal layer relative to a soft tape or rubber stamp. With stress playing a critical role in this process, the influence of residual stress on detrimental cracking and bowing is investigated. Additionally, a selected area lift-off technique is developed which allows for isolation and transfer of individual devices while maximizing wafer area use and minimizing extra alignment steps in the integration process., Comment: 11 pages, 4 figures

This paper presents vertical (001) oriented $\beta$-Ga$_2$O$_3$ field plated (FP) Schottky barrier diode (SBD) with a novel extreme permittivity dielectric field oxide. A thin drift layer of 1.7 $\mu m$ was used to enable a punch-through (PT) field profile and very low differential specific on-resistance (R$_{on-sp}$) of 0.32 m$\Omega$-cm$^{2}$. The extreme permittivity field plate oxide facilitated the lateral spread of the electric field profile beyond the field plate edge and enabled a breakdown voltage ($V_{br}$) of 687 V. The edge termination efficiency increases from 13.5 $\%$ for non-field plated structure to 63 $\%$ for high permittivity field plate structure. The surface breakdown electric field was extracted to be 5.45 MV/cm at the center of the anode region using TCAD simulations. The high permittivity field plated SBD demonstrated a record high Baliga figure of merit (BFOM) of 1.47 GW/cm$^{2}$ showing the potential of Ga$_2$O$_3$ power devices for multi-kilovolt class applications.

High-quality dielectric-semiconductor interfaces are critical for reliable high-performance transistors. We report the in-situ metalorganic chemical vapor deposition (MOCVD) of Al$_2$O$_3$ on $\beta$-Ga$_2$O$_3$ as a potentially better alternative to the most commonly used atomic layer deposition (ALD). The growth of Al$_2$O$_3$ is performed in the same reactor as Ga$_2$O$_3$ using trimethylaluminum and O$_2$ as precursors without breaking the vacuum at a growth temperature of 600 $^0$C. The fast and slow near interface traps at the Al$_2$O$_3$/ $\beta$-Ga$_2$O$_3$ interface are identified and quantified using stressed capacitance-voltage (CV) measurements on metal oxide semiconductor capacitor (MOSCAP) structures. The density of shallow and deep level initially filled traps (D$_{it}$) are measured using ultra-violet (UV) assisted CV technique. The average D$_{it}$ for the MOSCAP is determined to be 7.8 $\times$ 10$^{11}$ cm$^{-2}$eV$^{-1}$. The conduction band offset of the Al$_2$O$_3$/ Ga$_2$O$_3$ interface is also determined from CV measurements and found out to be 1.7 eV which is in close agreement with the existing literature reports of ALD Al$_2$O$_3$/ Ga$_2$O$_3$ interface. The current-voltage characteristics are also analyzed and the average breakdown field is extracted to be approximately 5.8 MV/cm. This in-situ Al$_2$O$_3$ dielectric on $\beta$-Ga$_2$O$_3$ with improved dielectric properties can enable Ga$_2$O$_3$-based high performance devices.

We report on the growth and characterization of Ge-doped \b{eta}-Ga2O3 thin films using a solid germanium source. \b{eta}-Ga2O3 thin films were grown using a low-pressure chemical vapor deposition (LPCVD) reactor with either an oxygen or gallium delivery tube. Films were grown on 6 degree offcut sapphire and (010) \b{eta}-Ga2O3 substrates with growth rates between 0.5 - 22 {\mu}m/hr. By controlling the germanium vapor pressure, a wide range of Hall carrier concentrations between 10^17 - 10^19 cm-3 were achieved. Low-temperature Hall data revealed a difference in donor incorporation depending on the reactor configuration. At low growth rates, germanium occupied a single donor energy level between 8 - 10 meV. At higher growth rates, germanium doping predominantly results in a deeper donor energy level at 85 meV. This work shows the effect of reactor design and growth regime on the kinetics of impurity incorporation. Studying donor incorporation in \b{eta}-Ga2O3 is important for the design of high-power electronic devices., Comment: 16 pages,4 figures

We report on the demonstration of metalorganic vapor phase epitaxy-regrown (MOVPE) ohmic contacts in an all MOVPE-grown $\beta$-Ga$_2$O$_3$ metal-semiconductor field effect transistor (MESFET). The low-temperature (600$^{\circ}$C) heavy (n$^{+}$) Si-doped regrown layers exhibit extremely high conductivity with sheet resistance of 73 $\Omega$/$\square$ and record low metal/n$^{+}$-Ga$_2$O$_3$ contact resistance of 80 m$\Omega$.mm and specific contact resistivity of 8.3$\times$10$^{-7}$ $\Omega$.cm$^{2}$ were achieved. The fabricated MESFETs exhibit a maximum drain-to-source current of 130 mA/mm, a high I$_{ON}$/I$_{OFF}$ of $>$10$^{10}$ with a high power FOM of 25 MW/cm$^{2}$ were achieved without any field plates. Nanoparticle-assisted Raman thermometry, thermal modeling, and infrared thermography were performed to assess the device self-heating under the high current and power conditions. This demonstration shows the promise of MOVPE technique for the realization of high-performance lateral $\beta$-Ga$_2$O$_3$ devices and also highlights the need for device-level thermal management.

The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of these simulations. These simulations have often been tied to one platform and restricted in generality by the interface provided to the user. The expanding prevalence of accelerators and researcher demands necessitate a more general approach which is not tied to specific hardware or requires contortion of algorithms to specific hardware platforms. In this paper we present COMET, a domain-specific programming language and compiler infrastructure for tensor contractions targeting heterogeneous accelerators. We present a system of progressive lowering through multiple layers of abstraction and optimization that achieves up to 1.98X speedup for 30 tensor contractions commonly used in computational chemistry and beyond., Comment: Proceeding of the 33rd the Workshop on Languages and Compilers for Parallel Computing (LCPC), October 2020

Performing deep level transient spectroscopy (DLTS) on Schottky diodes, we investigated defect levels below the conduction band minima (Ec) in Czochralski (CZ) grown unintentionally-doped (UID) and vertical gradient freeze (VGF)-grown Zr-doped beta-Ga2O3 crystals. In UID crystals with an electron concentration of 10^17 cm-3, we observe levels at 0.18 eV and 0.46 eV in addition to the previously reported 0.86 (E2) and 1.03 eV (E3) levels. For 10^18 cm-3 Zr-doped Ga2O3, signatures at 0.30 eV (E15) and 0.71 eV (E16) are present. For the highest Zr doping of 5*10^18 cm-3, we observe only one signature at 0.59 eV. Electric field-enhanced emission rates are demonstrated via increasing the reverse bias during measurement. The 0.86 eV signature in the UID sample displays phonon-assisted tunneling enhanced thermal emission and is consistent with the widely reported E2 (FeGa) defect. The 0.71 eV (E16) signature in the lower-Zr-doped crystal also exhibits phonon-assisted tunneling emission enhancement. Taking into account that the high doping in the Zr-doped diodes also increases the electric field, we propose that the 0.59 eV signature in the highest Zr-doped sample likely corresponds to the 0.71 eV signature in lower-doped samples. Our analysis highlights the importance of testing for and reporting on field-enhanced emission especially the electric field present during DLTS and other characterization experiments on beta-Ga2O3 along with the standard emission energy, cross-section, and lambda-corrected trap density. This is important because of the intended use of beta-Ga2O3 in high-field devices and the many orders of magnitude of possible doping., Comment: 18 pages, 3 figures

Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way. However, GFCC calculations on scientific computing clusters usually suffer from expensive higher dimensional tensor contractions in the complex space, expensive interprocess communication, and severe load imbalance, which limits it's routine use for tackling electronic structure problems. Here we present a numerical library prototype that is specifically designed for large scale GFCC calculations. The design of the library is focused on a systematically optimal computing strategy to improve its scalability and efficiency. The performance of the library is demonstrated by the relevant profiling analysis of running GFCC calculations on remote giant computing clusters. The capability of the library is highlighted by computing a wide near valence band of a fullerene C60 molecule for the first time at the GFCCSD level that shows excellent agreement with the experimental spectrum.

The quasi-static anisotropic permittivity parameters of electrically insulating gallium oxide (beta-Ga2O3) were determined by terahertz spectroscopy. Polarization-resolved frequency domain spectroscopy in the spectral range from 200 GHz to 1 THz was carried out on bulk crystals along different orientations. Principal directions for permittivity were determined along crystallographic axes c, and b, and reciprocal lattice direction a*. No significant frequency dispersion in the real part of dielectric permittivity was observed in the measured spectral range. Our results are in excellent agreement with recent radio-frequency capacitance measurements as well as with extrapolations from recent infrared measurements of phonon mode and high frequency contributions, and close the knowledge gap for these parameters in the terahertz spectral range. Our results are important for applications of beta-Ga2O3 in high-frequency electronic devices, Comment: Main Manuscript is 6 pages long with 3 figures and 1 table. The submission also contains a Supplementary Info section

By combining temperature-dependent resistivity and Hall effect measurements, we investigate donor state energy in Si-doped \b{eta}-Ga2O3 films grown using metal-organic vapor phase epitaxy (MOVPE). High magnetic field Hall effect measurements (H = +/-90 kOe) showed non-linear Hall resistance for T < 150 K revealing two-band conduction. Further analyses revealed carrier freeze-out characteristics in both bands yielding donor state energies of ~ 33.7 and ~ 45.6 meV. The former is consistent with the donor energy of Si in \b{eta}-Ga2O3 whereas the latter suggests a residual donor state, likely associated with a DX center. This study provides a critical insight into the impurity band conduction and the defect energy states in \b{eta}-Ga2O3 using high-field magnetotransport measurements., Comment: 14 pages

In this work, we use photoluminescence spectroscopy (PL) to monitor changes in the UV, UV', blue, and green emission bands from n-type (010) Ga2O3 films grown by metalorganic vapor phase epitaxy (MOVPE) induced by annealing at different temperatures under O2 ambient. Annealing at successively higher temperatures decreases the overall PL yield and UV intensity at nearly the same rates, indicating the increase in formation of at least one non-radiative defect type. Simultaneously, the PL yield ratios of blue/UV and green/UV increase, suggesting that defects associated with these emissions increase in concentration with O2 annealing. Utilizing the different absorption coefficients of 240 and 266 nm polarization-dependent excitation, we find an overall activation energy for the generation of non-radiative defects of 0.69 eV in the bulk but 1.55 eV near the surface. We also deduce activation energies for the green emission-related defects of 0.60 eV near the surface and 0.89-0.92 eV through the films, whereas the blue-related defects have activation energy in the range 0.43-0.62 eV for all depths. Lastly, we observe hillock surface morphologies and Cr diffusion from the substrate into the film for temperatures above 1050 oC. These observations are consistent with the formation and diffusion of VGa and its complexes as a dominant process during O2 annealing, but further work will be necessary to determine which defects and complexes provide radiative and non-radiative recombination channels and the detailed kinetic processes occurring at surfaces and in bulk amongst defect populations., Comment: 14 pages, 3 figures

We report on the growth and characterization of metalorganic vapor-phase epitaxy-grown \b{eta}-(AlxGa1-x)2O3/\b{eta}-Ga2O3 modulation-doped heterostructures. Electron channel is realized in the heterostructure by utilizing a delta-doped \b{eta}-(AlxGa1-x)2O3 barrier. Electron channel characteristics are studied using transfer length method, capacitance-voltage and Hall measurements. Hall sheet charge density of 1.06 x 1013 cm-2 and mobility of 111 cm2/Vs is measured at room temperature. Fabricated transistor showed peak current of 22 mA/mm and on-off ratio of 8 x 106. Sheet resistance of 5.3 k{\Omega}/Square is measured at room temperature, which includes contribution from a parallel channel in \b{eta}-(AlxGa1-x)2O3., Comment: 22 pages, 4 figures

We report on low-temperature MOVPE growth of silicon delta-doped \b{eta}-Ga2O3 films with low FWHM. The as-grown films are characterized using Secondary-ion mass spectroscopy, Capacitance-Voltage and Hall techniques. SIMS measurements show that surface segregation is the chief cause of large FWHM in MOVPE-grown films. The surface segregation coefficient (R) is observed to reduce with reduction in the growth temperature. Films grown at 600 {\deg}C show an electron concentration of 9.7 x 1012 cm-2 and a FWHM of 3.2 nm. High resolution scanning/transmission electron microscopy of the epitaxial film did not reveal any significant observable degradation in crystal quality of the delta sheet and surrounding regions. Hall measurements of delta-doped film on Fe-doped substrate showed a sheet charge density of 6.1 x 1012 cm-2 and carrier mobility of 83 cm2/V. s. Realization of sharp delta doping profiles in MOVPE-grown \b{eta}-Ga2O3 is promising for high performance device applications., Comment: 10 pages, 5 figures

In this work, we report on the growth of high-mobility $\beta$-Ga$_2$O$_3$ homoepitaxial thin films grown at a temperature much lower than the conventional growth temperature window for metalorganic vapor phase epitaxy. Low-temperature $\beta$-Ga$_2$O$_3$ thin films grown at 600$^{\circ}$C on Fe-doped (010) bulk substrates exhibits remarkable crystalline quality which is evident from the measured room temperature Hall mobility of 186 cm$^2$/Vs for the unintentionally doped films. N-type doping is achieved by using Si as a dopant and controllable doping in the range of 2$\times$10$^{16}$ - 2$\times$10$^{19}$ cm$^{-3}$ is studied. Si incorporation and activation is studied by comparing silicon concentration from secondary ion mass spectroscopy (SIMS) and electron concentration from temperature-dependent Hall measurements. The films exhibit high purity (low C and H concentrations) with a very low concentration of compensating acceptors (2$\times$10$^{15}$ cm$^{-3}$) even at this growth temperature. Additionally, abrupt doping profile with forward decay of $\sim$ 5nm/dec (10 times improvement compared to what is observed for thin films grown at 810$^{\circ}$C) is demonstrated by growing at a lower temperature., Comment: 5 pages, 6 figures

This work presents the design of beta-Ga2O3 schottky barrier diode using high-k dielectric superjunction to significantly enhance the breakdown voltage vs on-resistance trade-off beyond its already high unipolar figure of merit. The device parameters are optimized using both TCAD simulations and analytical modeling using conformal mapping technique. The dielectric superjunction structure is found to be highly sensitive to the device dimensions and the dielectric constant of the insulator. The aspect ratio, which is the ratio of the length to the width of the drift region, is found to be the most important parameter in designing the structure and the proposed approach only works for aspect ratio much greater than one. The width of the dielectric layer and the dielectric constant also plays a crucial role in improving the device properties and are optimized to achieve maximum figure of merit. Using the optimized structure with an aspect ratio of 10 and a dielectric constant of 300, the structure is predicted to surpass the b-Ga2O3 unipolar figure of merit by four times indicating the promise of such structures for exceptional FOM vertical power electronics.

This work presents the electrostatic analysis of a novel Ga$_2$O$_3$ vertical Schottky diode with three different guard ring configurations to reduce the peak electric field at the metal edges. Highly doped p-type GaN, p-type nonpolar AlGaN and polarization doped graded p-AlGaN are simulated and analyzed as the guard ring material, which forms a heterojunction with the Ga$_2$O$_3$ drift layer. Guard ring with non-polar graded p-AlGaN with a bandgap larger than Ga$_2$O$_3$ is found to show the best performance in terms of screening the electric field at the metal edges. The proposed guard ring configuration is also compared with a reported Ga$_2$O$_3$ Schottky diode with no guard ring and a structure with a high resistive Nitrogen-doped guard ring. The optimized design is predicted to have breakdown voltage as high as 5.3 kV and a specific on-resistance of 3.55 m$\Omega$-cm$^2$ which leads to an excellent power figure of merit of 7.91 GW/cm$^2$.

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, etc., trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, which comprises 25K circuit evaluations. We also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system. QASMBench is released at: http://github.com/pnnl/QASMBench.

We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in ${\epsilon}$-Ga2O3 /${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 double heterostructures. Density-functional theory (DFT) is utilized to calculate the material properties of ${\epsilon}$-Ga2O3 and ${\epsilon}$-AlGaO3 alloys. Using Schrodinger-Poisson solver along with DFT calculated parameters, the 2DEG density is calculated as a function of barrier type and thickness. By optimizing the layer thicknesses of ${\epsilon}$-Ga2O3/${\epsilon}$-AlGaO3/${\epsilon}$-Ga2O3 heterostructures, charge contrast ratios exceeding 1600 are obtained. This computational study indicates the high potential for ${\epsilon}$-Ga2O3-based heterostructure devices for non-volatile memories and neuromorphic applications.

Automated techniques for rigorous floating-point round-off error analysis are important in areas including formal verification of correctness and precision tuning. Existing tools and techniques, while providing tight bounds, fail to analyze expressions with more than a few hundred operators, thus unable to cover important practical problems. In this work, we present Satire, a new tool that sheds light on how scalability and bound-tightness can be attained through a combination of incremental analysis, abstraction, and judicious use of concrete and symbolic evaluation. Satire has handled problems exceeding 200K operators. We present Satire's underlying error analysis approach, information-theoretic abstraction heuristics, and a wide range of case studies, with evaluation covering FFT, Lorenz system of equations, and various PDE stencil types. Our results demonstrate the tightness of Satire's bounds, its acceptable runtime, and valuable insights provided., Comment: A more informative and updated version of this paper has been accepted for publication at SuperComputing 2020

We present FPDetect, a low overhead approach for detecting logical errors and soft errors affecting stencil computations without generating false positives. We develop an offline analysis that tightly estimates the number of floating-point bits preserved across stencil applications. This estimate rigorously bounds the values expected in the data space of the computation. Violations of this bound can be attributed with certainty to errors. FPDetect helps synthesize error detectors customized for user-specified levels of accuracy and coverage. FPDetect also enables overhead reduction techniques based on deploying these detectors coarsely in space and time. Experimental evaluations demonstrate the practicality of our approach., Comment: Accepted in Journal of ACM Transactions on Architecture and Code Optimization

N type conductivity of \b{eta}-Ga2O3 grown from the melt is typically achieved using Sn and Si. In this paper, we experimentally and computationally investigate Hf doping of \b{eta}-Ga2O3 single crystals using UV-Vis-NIR absorption and Hall Effect measurements and hybrid functional calculations. Unintentionally-doped and Hf-doped samples with a nominal concentration of 0.5at% were grown from the melt using vertical gradient freeze (VGF) and Czochralski method in mixed Ar+O2 atmosphere. We demonstrate Hf dopants, predicted to incorporate on the octahedral GaII site as a shallow donor, achieve degenerate doping in \b{eta}-Ga2O3 with a measured electron concentration 2 x 10^19 cm^-3 , mobility 80-65 cm^2 /Vs, and resistivity down to 5 mOhm-cm in our samples. The concentration of Hf was measured to be 1.3 x 10^19 atoms/cm^3 using glow discharge mass spectroscopy (GDMS) on doped samples, confirming Hf to be the cause of n-type conductivity (electron concentration ~2 x 10^19 cm-3).

We provide theoretical consideration of intersubband transitions designed in the ultrawide bandgap Aluminum Gallium Oxide ((AlxGa1-x)2O3)/Gallium Oxide (Ga2O3)) quantum well system. Conventional material systems have matured into successful intersubband device applications such as large area quantum well infrared photodetector(QWIP) focal plane arrays for reproducible imaging systems but are fundamentally limited via maximum conduction band offsets to mid and long wavelength infrared applications. Short and near infrared devices are technologically important to optical communications systems and biomedical imaging applications, but are difficult to realize in intersubband designs for this reason. In this work, we use a first principles approach to estimate the expansive design space of monoclinic ${\beta}$(AlxGa1x)2O3/Ga2O3 material system, which reaches from short wavelength infrared (1 to 3{\mu}m) to far infrared (greater than 30{\mu}m) transition wavelengths. We estimate the performance metrics of two QWIPs operating in the long and short wavelength regimes, including an estimation of high room temperature detectivity (about 10^11 Jones) at the optical communication wavelength {\lambda}p 1.55{\mu}m. Our findings demonstrate the potential of the rapidly maturing (AlxGa1-x)2O3/Ga2O3 material system to open the door for intersubband device applications.

This paper reports on the modulation of Schottky barrier heights (SBH) on three different orientations of $\beta$-Ga$_2$O$_3$ by insertion of an ultra-thin SiO$_2$ dielectric interlayer at the metal-semiconductor junction, which can potentially lower the Fermi-level pinning (FLP) effect due to metal-induced gap states (MIGS). Pt and Ni metal-semiconductor (MS) and metal-interlayer-semiconductor (MIS) Schottky barrier diodes were fabricated on bulk n-type doped $\beta$-Ga$_2$O$_3$ single crystal substrates along the (010), (-201) and (100) orientations and were characterized by room temperature current-voltage (I-V) and capacitance-voltage (C-V) measurements. Pt MIS diodes exhibited 0.53 eV and 0.37 eV increment in SBH along the (010) and (-201) orientations respectively as compared to their respective MS counterparts. The highest SBH of 1.81 eV was achieved on the (010)-oriented MIS SBD using Pt metal. The MIS SBDs on (100)-oriented substrates exhibited a dramatic increment ($>$1.5$\times$) in SBH as well as reduction in reverse leakage current. The use of thin dielectric interlayers can be an efficient experimental method to modulate SBH of metal/Ga$_2$O$_3$ junctions., Comment: 8 pages, 10 figures, 2 tables

Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation, and the exploration of the potential application of DNA strands in nano-electronics. In this work, by employing our recently developed Green's function coupled-cluster (GFCC) library on supercomputing facilities, we have studied the spectral functions of several guanine$-$cytosine (G$-$C) base pair structures ([G$-$C]$_n$, $n=1-3$) for the first time in a relatively broad near-valence regime ([-25.0,-5.0] eV) in the coupled-cluster with singles and doubles (CCSD) level. Our focus is to give a preliminary many-body coupled-cluster understanding and guideline of the vertical ionization energy (VIE), spectral profile, and ionization feature changes of these systems as the system size expands in this near-valence regime. The results show that, as the system size expands, even though the lowest VIEs keep decreasing, the changes of spectral function profile and the relative peak positions get unexpectedly smaller. Further analysis of the ionized states associated with the most intensive peak in the spectral functions reveals non-negligible $|2h,1p\rangle$'s in the ionized wave functions of the considered G$-$C base pair systems. The leading $|2h,1p\rangle$'s associated with the main ionizations from the cytosine part of the G$-$C base pairs feature a transition from the intra-base-pair cytosine $\pi\rightarrow\pi^\ast$ excitation to the inter-base-pair electron excitation as the size of G$-$C base pairs expands, which also indicates the minimum quantum region in the many-body calculations of DNA systems.

We report on silicon delta doping of metalorganic vapor-phase epitaxy-grown \b{eta}-Ga2O3 thin films using silane precursor. Delta-doped \b{eta}-Ga2O3 epitaxial films are characterized using capacitance-voltage profiling and secondary-ion mass spectroscopy. Electron sheet charge density in the range of 2.9e12 cm-2 to 8e12 cm-2 with a half width at half maximum ranging from 6.2 nm to 3.5 nm is measured. We also demonstrate a high density (6.4e12 cm-2) degenerate two-dimensional electron gas using a delta-doped \b{eta}-(Al0.26Ga0.74)2O3/\b{eta}-Ga2O3 heterostructure.The total charge could also include a contribution from a parallel channel in the \b{eta}-(Al0.26Ga0.74)2O3 alloy barrier.

We report on n-type degenerate doping in MOVPE grown \b{eta}-(Al0.26Ga0.74)2O3 epitaxial thin films and modulation doping in \b{eta}-(Al0.26Ga0.74)2O3/\b{eta}-Ga2O3 heterostructure. Alloy composition is confirmed using HRXRD measurements. Carrier concentration in the thin films is proportional to the silane molar flow. Room temperature hall measurements showed a high carrier concentration of 6x1018-7.3x1019 cm-3 with a corresponding electron mobility of 53-27 cm2/V.s in uniformly-doped \b{eta}-(Al0.26Ga0.74)2O3 layers. Modulation doping is used to realize a total electron sheet charge of 2.3x1012 cm-2 in a \b{eta}-(Al0.26Ga0.74)2O3/\b{eta}-Ga2O3 heterostructure using a uniformly-doped \b{eta}-(Al0.26Ga0.74)2O3 barrier layer and a thin spacer layer.

We report on the origin of high Si flux observed during the use of Si as a doping source in plasma assisted MBE growth of \b{eta}-Ga2O3. We show on the basis of secondary ion mass spectroscopy (SIMS) analysis that Si flux is not limited by the vapor pressure of Si but by the formation of volatile SiO. The low sublimation energy of SiO leads to weak dependence of the SiO flux of Si cell temperature and a strong dependence on the background oxygen pressure. Extended exposure to activated oxygen results in reduction of SiO flux due to the formation of SiO2 on the Si surface. The work reported provides key understanding for incorporating Si into future oxide-based semiconductor heterostructure and device MBE growth., Comment: 7 pages (including reference), 3 figures

With increasing complexity of hardwares, systems with different memory nodes are ubiquitous in High Performance Computing (HPC). It is paramount to develop strategies to overlap the data transfers between memory nodes with computations in order to exploit the full potential of these systems. In this article, we consider the problem of deciding the order of data transfers between two memory nodes for a set of independent tasks with the objective to minimize the makespan. We prove that with limited memory capacity, obtaining the optimal order of data transfers is a NP-complete problem. We propose several heuristics for this problem and provide details about their favorable situations. We present an analysis of our heuristics on traces, obtained by running 2 molecular chemistry kernels, namely, Hartree-Fock (HF) and Coupled Cluster Single Double (CCSD) on 10 nodes of an HPC system. Our results show that some of our heuristics achieve significant overlap for moderate memory capacities and are very close to the lower bound of makespan.

Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure problems to optimized quantum gate sequences executed on physical hardware, without requiring specialized quantum computing knowledge. To this end, we present a quantum chemistry library, under the open-source MIT license, that implements and enables straightforward use of state-of-art quantum simulation algorithms. The library is implemented in Q#, a language designed to express quantum algorithms at scale, and interfaces with NWChem, a leading electronic structure package. We define a standardized schema for this interface, Broombridge, that describes second-quantized Hamiltonians, along with metadata required for effective quantum simulation, such as trial wavefunction ansatzes. This schema is generated for arbitrary molecules by NWChem, conveniently accessible, for instance, through Docker containers and a recently developed web interface EMSL Arrows. We illustrate use of the library with various examples, including ground- and excited-state calculations for LiH, H$_{10}$, and C$_{20}$ with an active-space simplification, and automatically obtain resource estimates for classically intractable examples., Comment: 36 pages, 5 figures. Examples and data in ancillary files folder