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Density dependence of the excitation gaps in an undoped Si/SiGe double-quantum-well heterostructure

Applied Physics Letters

Chen, D.; Cai, S.; Hsu, N.W.; Huang, S.H.; Chuang, Y.; Nielsen, Erik N.; Li, J.Y.; Liu, C.W.; Lu, T.M.; Laroche, D.

We report low-temperature magneto-transport measurements of an undoped Si/SiGe asymmetric double quantum well heterostructure. The density in both layers is tuned independently utilizing top and bottom gates, allowing the investigation of quantum wells at both imbalanced and matched densities. Integer quantum Hall states at total filling factor ν T = 1 and ν T = 2 are observed in both density regimes, and the evolution of their excitation gaps is reported as a function of the density. The ν T = 1 gap evolution departs from the behavior generally observed for valley splitting in the single layer regime. Furthermore, by comparing the ν T = 2 gap to the single particle tunneling energy, Δ SAS, obtained from Schrödinger-Poisson (SP) simulations, evidence for the onset of spontaneous interlayer coherence is observed for a relative filling fraction imbalance smaller than ∼ 50 %.

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TYPE Journal Article YEAR 2021
DOIOSTIScopus

Annual Status Update for OWL

Weck, Philippe F.; Bays, Nathan R.; Bays, Nathan R.; Price, Laura L.; Prouty, Jeralyn; Rogers, Ralph; Sassani, David C.; Walkow, Walter

This report represents completion of milestone deliverable M2SF-22SN010309082 Annual Status Update for OWL, which is due on November 30, 2021 as part of the fiscal year 2022 (FY2022) work package SF-22SN01030908. This report provides an annual update on status of FY2021 activities for the work package “OWL - Inventory – SNL”. The Online Waste Library (OWL) has been designed to contain information regarding United States (U.S.) Department of Energy (DOE)-managed (as) high-level waste (DHLW), DOE-managed spent nuclear fuel (DSNF), and other wastes that are likely candidates for deep geologic disposal. Links to the current supporting documents for the data are provided when possible; however, no classified or official-use-only (OUO) data are planned to be included in OWL. There may be up to several hundred different DOE-managed wastes that are likely to require deep geologic disposal. This report contains new information on sodium-bonded spent fuel waste types and wastes forms, which are included in the next release of OWL, Version 3.0, on the Sandia National Laboratories (SNL) External Collaboration Network (ECN). The report also provides an update on the effort to include information regarding the types of vessels capable of disposing of DOE-managed waste.

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TYPE Other Report YEAR 2021
DOIOSTI

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Journal of Physical Chemistry C

Leverant, Calen J.; Harvey, Jacob; Greathouse, Jeffery A.; Alam, Todd M.

Predicting the diffusion coefficient of fluids under nanoconfinement is important for many applications including the extraction of shale gas from kerogen and product turnover in porous catalysts. Due to the large number of important variables, including pore shape and size, fluid temperature and density, and the fluid-wall interaction strength, simulating diffusion coefficients using molecular dynamics (MD) in a systematic study could prove to be prohibitively expensive. Here, we use machine learning models trained on a subset of MD data to predict the self-diffusion coefficients of Lennard-Jones fluids in pores. Our MD data set contains 2280 simulations of ideal slit pore, cylindrical pore, and hexagonal pore geometries. We use the forward feature selection method to determine the most useful features (i.e., descriptors) for developing an artificial neutral network (ANN) model with an emphasis on easily acquired features. Our model shows good predictive ability with a coefficient of determination (i.e., R2) of ∼0.99 and a mean squared error of ∼2.9 × 10-5. Finally, we propose an alteration to our feature set that will allow the ANN model to be applied to nonideal pore geometries.

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TYPE Journal Article YEAR 2021
DOIOSTIScopus

First-principles Molecular Dynamics maps out complete mineral surface acidity landscape

American Mineralogist

Leung, Kevin

In “Interfacial structures and acidity constants (pKa) of goethite from first principles molecular dynamics simulations,” authors Y. Zhang, X. Lui, J. Cheng, and X. Lu apply First Principles molecular dynamics (FPMD, also called Density Functional Theory MD, DFT/MD, or ab initio MD, AIMD), to evaluable the complete set of acidity constants (pKa) of the hydroxyl groups on the most prominent goethite crystal facets. The pKa of these OH and OH$^+_2$ groups are compared with available data from the multisite complexation (MUSIC) model traditionally used to estimate pKa on mineral surfaces. The authors have presented eloquent rationale for the importance and implications of understanding goethite acidity constants in room temperature geochemistry settings. In this paper, I focus on the computational aspects, the strengths of FPMD, and its possibilities.

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TYPE Journal Article YEAR 2021
DOIOSTIScopus

Electronic Structure and Stacking Arrangement of Tungsten Disulfide at the Gold Contact

ACS Nano

Ohta, Taisuke; Thomas, Cherrelle J.; Spataru, Dan C.; Fonseca, Jose J.; Robinson, Jeremy T.

There is an intensive effort to control the nature of attractive interactions between ultrathin semiconductors and metals and to understand its impact on the electronic properties at the junction. Here, we present a photoelectron spectroscopy study on the interface between WS2 films and gold, with a focus on the occupied electronic states near the Brillouin zone center (i.e., the point). To delineate the spectra of WS2 supported on crystalline Au from the suspended WS2, we employ a microscopy approach and a tailored sample structure, in which the WS2/Au junction forms a semi-epitaxial relationship and is adjacent to suspended WS2 regions. The photoelectron spectra, as a function of WS2 thickness, display the expected splitting of the highest occupied states at the point. In multilayer WS2, we discovered variations in the electronic states that spatially align with the crystalline grains of underlying Au. Corroborated by density functional theory calculations, we attribute the electronic structure variations to stacking variations within the WS2 films. We propose that strong interactions exerted by Au grains cause slippage of the interfacing WS2 layer with respect to the rest of the WS2 film. Our findings illustrate that the electronic properties of transition metal dichalcogenides, and more generally 2D layered materials, are physically altered by the interactions with the interfacing materials, in addition to the electron screening and defects that have been widely considered.

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TYPE Journal Article YEAR 2021
DOIOSTIScopus

Microstructural Effects of High Dose Helium Implantation in ErD2

Materialia

Taylor, Caitlin A.; Robinson, David B.; Sugar, Joshua D.; Lang, Eric J.; Barr, Christopher M.; Wang, Yongqiang; Snow, Clark S.; Hattar, Khalid

Metal hydrides can store hydrogen isotopes with high volumetric density. In metal tritides, tritium beta decay can result in accumulation of helium within the solid, in some cases exceeding 10 at.% helium after only 4 years of aging. Helium is insoluble in most materials, but often does not readily escape, and instead coalesces to form nanoscale bubbles when helium concentrations are near 1 at.%. Blistering or spallation often occurs at higher concentrations. Radioactive particles shed during this process present a potential safety hazard. This study investigates the effects of high helium concentrations on erbium deuteride (ErD2), a non-radioactive surrogate material for erbium tritide (ErT2). To simulate tritium decay in the surrogate, high doses of 120 keV helium ions were implanted into ErD2 films at room temperature. Scanning and transmission electron microscopy indicated spherical helium bubble formation at a critical concentration of 1.5 at.% and bubble linkage leading to nanoscale crack formation at a concentration of 7.5 at.%. Additionally, crack propagation occurred through the nanocrack region, resulting in spallation extending from the implantation peak to the surface. Electron energy loss spectroscopy was utilized to confirm the presence of high-pressure helium in the nanocracks, suggesting that helium gas plays a predominant role in deformation. This work improves the overall understanding of helium behavior in ErD2 by using modern characterization techniques to determine: the critical helium concentration required for bubble formation, the material failure mechanism at high concentration, and the nanoscale mechanisms responsible for material failure in helium implanted ErD2.

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TYPE Journal Article YEAR 2021
DOIOSTI
Results 10951–11000 of 101,000
Results 10951–11000 of 101,000
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