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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dangling Bonds as Possible Contributors to Charge Noise in Silicon and Silicon–Germanium Quantum Dot Qubits

Spin qubits based on Si and Si 1–x Ge x quantum dot architectures exhibit among the best coherence times of competing quantum computing technologies, yet they still suffer from charge noise that limit their qubit gate fidelities. Identifying the origins of these charge fluctuations is therefore a critical step toward improving Si quantum-dot-based qubits. Here, we use hybrid functional calculations to investigate possible atomistic sources of charge noise, focusing on charge trapping at Si and Ge dangling bonds (DBs). We evaluate the role of global and local environment in the defect levels associated with DBs in Si, Ge, and Si 1–x Ge x alloys, and consider their trapping and excitation energies within the framework of configuration coordinate diagrams. We additionally consider the influence of strain and oxidation in charge-trapping energetics by analyzing Si and GeSi DBs in SiO 2 and strained Si layers in typical Si 1–x Ge x quantum dot heterostructures. Our results identify that Ge dangling bonds are more problematic charge-trapping centers both in typical Si 1–x Ge x alloys and associated oxidation layers, and they may be exacerbated by compositional inhomogeneities. In conclusion, these results suggest the importance of alloy homogeneity and possible passivation schemes for DBs in Si-based quantum dot qubits and are of general relevance to mitigating possible trap levels in other Si, Ge, and Si 1–x Ge x -based metal-oxide-semiconductor stacks and related devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching

Classical molecular dynamics (MD) simulations of plasma-surface interactions were performed of physical sputtering and reactive ion etching (RIE), with predictions based on several force fields. In this paper, we focus mainly on SiO 2 but include some results for Si substrates as well. Here, we compare predictions from these MD simulations to experimental studies of SiO 2 physical sputtering (by Ar + ions), RIE of Si, and RIE of SiO 2 (both using F atoms and Ar + ions). MD results using different published force fields are compared to reported yields from published vacuum beam experiments. The near-surface depth profiles predicted using different force fields are compared. One motivation for the present study is to document the nature and magnitude of differences in the predictions for selected systems and conditions of practical interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Low-temperature etching of silicon oxide and silicon nitride with hydrogen fluoride

Etching of high aspect ratio features into alternating SiO 2 and SiN layers is an enabling technology for the manufacturing of 3D NAND flash memories. In this paper, we study a low-temperature or cryo plasma etch process, which utilizes HF gas together with other gas additives. Compared with a low-temperature process that uses separate fluorine and hydrogen gases, the etching rate of the SiO 2 /SiN stack doubles. Both materials etch faster with this so-called second generation cryo etch process. Pure HF plasma enhances the SiN etching rate, while SiO 2 requires an additional fluorine source such as PF 3 to etch meaningfully. Further, the insertion of H 2 O plasma steps into the second generation cryo etch process boosts the SiN etching rate by a factor of 2.4, while SiO 2 etches only 1.3 times faster. We observe a rate enhancing effect of H 2 O coadsorption in thermal etching experiments of SiN with HF. Ammonium fluorosilicate (AFS) plays a salient role in etching of SiN with HF with and without plasma. AFS appears weakened in the presence of H 2 O. Density functional theory calculations confirm the reduction of the bonding energy when NH 4 F in AFS is replaced by H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Graphene coating on silicon anodes enabled by thermal surface modification for high-energy lithium-ion batteries

Silicon is a high-energy density anode material for lithium-ion batteries, but it possesses shortcomings such as poor electronic conductivity, interfacial instability and mechanical fracturing that hinder its battery cycling. Carbon coating has been an important strategy for stabilizing silicon anodes, but the effects of the silicon surface properties on carbon coating morphology and the consequent silicon cycling stability have not been clearly elucidated. Herein, we find that thermal oxidation of the silicon anodes followed by chemical vapor deposition of carbonaceous precursors leads to a well-ordered graphene coating, whereas disordered graphite coating is formed on the native silicon surface. Graphene-coated silicon exhibits superior cycling performance, retaining a discharge capacity of ~1300 mAh g -1 after 300 cycles, whereas the disordered graphite-coated silicon suffers continuous degradation, retaining only~600 mAh g -1 after 300 cycles. Cryogenic electron microscopy reveals the mechanism behind the difference in cycling stabilities; graphene coated silicon is able to withstand the large mechanical strains induced during extended cycling, whereas disordered graphite coating is ruptured, exposing silicon surfaces to the electrolyte, leading to extensive buildup of SEI and poor cycling performance. Characterization of the silicon surface reveals that thermal treatment yields an oxygen-rich surface layer, which is hypothesized to play a decisive role in dictating the carbon coating. This work highlights the effect of silicon surface properties on carbon coating microstructure, and presents thermal treatment as a facile avenue to attain graphene coating on silicon anodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Microclusters of Kinked Silicon Nanowires Synthesized by a Recyclable Iodide Process for High-Performance Lithium-Ion Battery Anodes

Silicon shows great promise as a high-capacity anode material for lithium-ion batteries. Nanostructuring silicon minimizes the impact of fracturing during charging and discharging. However, synthesizing nanostructured silicon typically requires complicated procedures with high manufacturing costs. Additionally, these complicated procedures typically have poor secondary particle formation, a requirement to achieve a high tap density. Here, a cost-effective synthesis procedure which generates nearly ideal secondary particle clusters of nanostructured silicon is developed. The cost-effectiveness is a result of the in operando generation of silicon iodide from iodine gas and low-grade silicon microparticle. Decomposition of silicon iodide into crystalline silicon and iodine gas enables recycling of the iodine gas, allowing for near full reutilization of iodine in the following cycles. Additionally, the optimal nanostructures and microstructures of silicon synthesized by the recyclable iodide decomposition reaction enables 83.6% capacity retention over 1000 cycles. The good performance is a result of well-maintained morphology during cycling, enabling reutilization of the solid electrolyte interphase.

25 ENERGY STORAGE↗