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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Instability of Monolayer-Thick PbSe on VSe 2

Two-dimensional monolayers derived from 3D bulk structures remain a relatively unexplored class of materials because of the challenge of stabilizing non-epitaxial interfaces. Here, we report an unusual reconstruction during the deposition of precursors when targeting the synthesis of heterostructures with an odd number of PbSe monolayers. Multilayer elemental precursors of Pb|Se + V|Se were deposited to have correct number of atoms to form [(PbSe) 1+δ ] q (VSe 2 ) 1 where q is the number of PbSe monolayers in the heterostructure. Structural analysis of the self-assembled precursor via xray reflectivity, x-ray diffraction, and HAADF-STEM suggests three different behaviors upon deposition. Precursors with q 7 and even values of q have the targeted nanoarchitectures after deposition which are maintained as the products are selfassembled through a near diffusionless process. Significant lateral surface diffusion occurred during deposition of precursors with q = 1, 3, and 5 resulting in the precursor having a different nanoarchitecture than targeted. Additional perpendicular long range diffusion occurs during self-assembly of these precursors resulting in different final products than targeted. DFT calculations of PbSe blocks show that the odd numbered layers are less stable than even numbered layers, which suggests an energetic driving force for the observed rearrangement. This work highlights the importance of understanding the reaction mechanism when attempting to prepare 2D layers of constituents with bulk 3D structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Correlation-driven topological band inversion in VSe 2

Recent spectroscopic studies have uncovered topological surface states and band inversion in 1⁢T−VSe 2 , positioning this material at the intersection of correlated electron physics and nontrivial band topology. While previous interpretations attribute these features to surface strain, the microscopic origin of the topological band structure remains unresolved. Here, we present an alternative explanation based on electronic correlations, showing that a negative effective Hubbard interaction (𝑈 eff < 0) applied to the Se 4p orbitals can reproduce the experimentally observed band inversion at both the Γ and 𝑀 points. Using density functional theory (DFT) calculations with orbital-selective interactions, we demonstrate that this approach naturally gives rise to topological surface states without invoking structural distortions. In conclusion, our results highlight the crucial role of ligand orbital correlations in shaping band topology and provide a novel framework for understanding and engineering topological phases in chalcogenide-based quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonperturbative phonon scatterings and the two-channel thermal transport in Tl 3 VSe 4

We review the role of nonperturbative phonon scattering in strongly anharmonic materials having ultralow lattice thermal conductivity with unusual temperature dependence. We take Tl 3 VSe 4 as an example and investigate its lattice dynamics using perturbation theory (PT) up to the fourth order and molecular dynamics (MD) with a machine-learning potential. We find distinct differences of phonon linewidth between PT and MD in the whole Brillouin zone. The comparison between the theoretical phonon linewidths and experiments suggests that PT severely underestimates the phonon scatterings, even when the fourth-order anharmonicity is included. Moreover, we extend our calculations to higher temperatures and evaluate the two-channel thermal conductivity based on the unified theory developed by Simoncelli et al. [Nat. Phys. 15, 809 (2019)]. We find a crucial coherence contribution to the total thermal conductivity at high temperatures. Our results pave the path for future studies of phonon properties and lattice thermal conductivities of strongly anharmonic crystals beyond the conventional PT realm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Switching of the electron-phonon interaction in 1 T –VSe 2 assisted by hot carriers

We apply an intense infrared laser pulse in order to perturb the electronic and vibrational states in the three-dimensional charge density wave material 1T-VSe 2 . Ultrafast snapshots of the light-induced hot carrier dynamics and nonequilibrium quasiparticle spectral function are collected using time- and angle-resolved photoemission spectroscopy. Furthermore, the hot carrier temperature and time-dependent electronic self-energy are extracted from the time-dependent spectral function, revealing that incoherent electron-phonon interactions heat the lattice above the charge density wave critical temperature on a timescale of (200 ± 40) fs. Density functional perturbation theory calculations establish that the presence of hot carriers alters the overall phonon dispersion and quenches efficient low-energy acoustic phonon scattering channels, which results in a new quasiequilibrium state that is experimentally observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spectroscopic evidence of highly correlated electrons in $\mathrm{VSe_2}$

We present detailed high-resolution angle-resolved photoemission experiments on $\mathrm{VSe_2}$ grown under various conditions. The surface electronic structure optimally grown samples can host high-temperature spectral kink, quasiparticle peak, and the Fermi gap. Collective observation of these electronic features refers to the strong electronic correlation and is usually attributed to the characteristics of superconductors. Temperature evolution of the quasiparticle peak and the Fermi gap also follow the trend observed in high-$T_c$ superconductors as progressive quenching of the quasiparticle peak at a lower temperature than the complete Fermi gap closing. As a result, the quasiparticle peak can be observed up to 100 ± 5 K while the Fermi gap persists up to ~ 150 K. Importantly, these realizations can guide future studies to induce high-temperature superconductivity in transition metal dichalcogenides as well as understand the physics behind high-$T_c$ superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Method to Determine the Distribution of Substituted or Intercalated Ions in Transition-Metal Dichalcogenides: Fe x VSe 2 and Fe 1– x V x Se 2

Multiple techniques are combined to determine the amount of intercalation and/or substitution in transition-metal dichalcogenides. Kiessig fringes in the X-ray reflectivity pattern are used to calculate thickness. Laue oscillations in the specular diffraction pattern of the crystallographically aligned samples determine the number of unit cells in the coherently diffracting domains. The amount of impurity phase(s) is estimated by the difference between the thickness of the films and the size of the domains. If the difference is small relative to the total film thickness, the composition of the crystalline phase can be determined from X-ray fluorescence measurements. The number of unit cells possible can be calculated from the amount of each element determined by X-ray fluorescence measurements using in-plane lattice parameters, and the amount of the anion should agree with the number of unit cells determined from the Laue oscillations. The total amount of the metal relative to that required for the number of unit cells from the Laue oscillations provides a direct determination of the relative amount of intercalation and/or substitution in the crystalline dichalcogenide. So the utility of this approach is illustrated in Fe x V 1–y Se 2 samples. The relative amount of intercalation versus substitution was determined independently using electron microscopy and Rietveld refinement of diffraction patterns and is consistent with this new approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Predicting and Synthesizing Interface Stabilized 2D Layers

The compound (Pb 2 MnSe 3 ) 0.6 VSe 2 was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb 2 MnSe 3 between layers of VSe 2 . This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb 2 MnSe 3 ) 0.6 VSe 2 was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe 2 layer consists of a Se–V–Se trilayer with octahedral coordination of the V atoms. The Pb 2 MnSe 3 layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb 2 Mn 1 Se 3 ) 0.6 VSe 2 undergoes a charge density wave transition at ~100 K and orders ferromagnetically at 35 K. Overall, the combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Core-Mantle Partitioning of Volatile Elements and the Origin of Volatile Elements in Earth and Moon

Depletions of volatile siderophile elements (VSE; Ga, Ge, In, As, Sb, Sn, Bi, Zn, Cu, Cd) in mantles of Earth and Moon, constrain the origin of volatile elements in these bodies, and the overall depletion of volatile elements in Moon relative to Earth. A satisfactory explanation has remained elusive [1,2]. We examine the depletions of VSE in Earth and Moon and quantify the amount of depletion due to core formation and volatility of potential building blocks. We calculate the composition of the Earth's PUM during continuous accretion scenarios with constant and variable fO2. Results suggest that the VSE can be explained by a rather simple scenario of continuous accretion leading to a high PT metal-silicate equilibrium scenario that establishes the siderophile element content of Earth's PUM near the end of accretion [3]. Core formation models for the Moon explain most VSE, but calculated contents of In, Sn, and Zn (all with Tc < 750 K) are all still too high after core formation, and must therefore require an additional process to explain the depletions in the lunar mantle. We discuss possible processes including magmatic degassing, evaporation, condensation, and vapor-liquid fractionation in the lunar disk.

Righter, Kevin↗
DOE OSTI2020

Coherent growth and characterization of van der Waals 1T-VSe2 layers on GaAs(111)B using molecular beam epitaxy

We report epitaxial growth of vanadium diselenide (VSe₂) thin films in the octahedrally coordinated (1T) structure on GaAs(111)B substrates by molecular beam epitaxy. Film thickness from a single monolayer (ML) up to 30 ML is demonstrated. Structural and chemical studies using x-ray diffraction, transmission electron microscopy, scanning tunneling microscopy, and x-ray photoelectron spectroscopy indicate high-quality thin films. Further studies show that monolayer VSe₂ films on GaAs are not air stable and are susceptible to oxidation within a matter of hours, which indicates that a protective capping layer should be employed for device applications. This work demonstrates that VSe₂, a candidate van der Waals material for possible spintronic and electronic applications, can be integrated with III-V semiconductors via epitaxial growth for two- and three-dimensional hybrid devices.

2D materials↗
NASA NTRS2009

Going South: Lessons from an Historic Project Failure

NASA's successful conduct of the Apollo Program greatly enhanced the prestige of the United States and remains broadly accepted as America's gift to all Mankind. NASA's accomplishments continue to amaze the world. With the Vision for Space Exploration (VSE) Americans once again tasked NASA to carry out a project that is expected to provide inspiration and economic stimulus to the United States and to the world. In preparation NASA has thoroughly examined space program precedents. There is, however, another precedent which has not been examined in this context but whose scope and environment in many ways parallel the VSE. This project was initiated by a team that had, ten years before, successfully completed an effort that, at a cost of $151 billion (2008 values), had pushed the envelope of technology, brought economic growth, established their country as the world leader in engineering, and been broadly accepted as their country s gift to Mankind. The new project was again inspired by popular desire to enhance national prestige and make yet another major contribution to Humanity. The new effort was predicted to require eight years and $156 billion (2008 values). However, after eight years and expenditures of 80% beyond the baseline, the project collapsed amid bankruptcy, political scandal, and criminal prosecution. This paper applies current aerospace project metrics, such as earned value analysis, to review the strategic decisions in this historic failure and describe its ultimate collapse. Key mistakes are identified, and lessons are drawn which may prove useful in guiding the VSE.

Scott, John H.↗
NASA NTRS2009

Going South: Analysis of an Historic Project Engineering Failure

NASA's successful conduct of the Apollo Program greatly enhanced the prestige of the United States and remains broadly accepted as America's gift to all Mankind. NASA's accomplishments continue to amaze the world. With the Vision for Space Exploration (VSE) Americans once again tasked NASA to carry out a project that is expected to provide inspiration and economic stimulus to the United States and to the world. In preparation NASA has thoroughly examined space program precedents. There is, however, another precedent which has not been examined in this context but whose scope and environment in many ways parallel the VSE. This project was initiated by a team that had, ten years before, successfully completed an effort that, at a cost of $173 billion (in 2008 dollars), had pushed the envelope of technology, brought economic growth, established their country as the world leader in engineering, and been broadly accepted as that country's gift to all Mankind. The new project was again inspired by popular desire to enhance national prestige and make yet another major contribution to Humanity. This effort was predicted to require eight years and $156 billion (2008 dollars). However, after nine years and expenditures of 96% beyond the baseline, the project collapsed amid bankruptcy, political scandal, and criminal prosecution. This paper applies current project management metrics, such as earned value analysis, to review the strategic decisions in this historic failure and describe its ultimate collapse. Key mistakes are identified, and lessons are drawn which may prove useful in guiding the VSE.

Scott, John H.↗
DOE OSTI2023

Transition Metal Dichalcogenides: Making Atomic‐Level Magnetism Tunable with Light at Room Temperature

Abstract The capacity to manipulate magnetization in 2D dilute magnetic semiconductors (2D‐DMSs) using light, specifically in magnetically doped transition metal dichalcogenide (TMD) monolayers ( M ‐doped TX 2 , where M = V, Fe, and Cr; T = W, Mo; X = S, Se, and Te), may lead to innovative applications in spintronics, spin‐caloritronics, valleytronics, and quantum computation. This Perspective paper explores the mediation of magnetization by light under ambient conditions in 2D‐TMD DMSs and heterostructures. By combining magneto‐LC resonance (MLCR) experiments with density functional theory (DFT) calculations, we show that the magnetization can be enhanced using light in V‐doped TMD monolayers (e.g., V‐WS 2 , V‐WSe 2 ). This phenomenon is attributed to excess holes in the conduction and valence bands, and carriers trapped in magnetic doping states, mediating the magnetization of the semiconducting layer. In 2D‐TMD heterostructures (VSe 2 /WS 2 , VSe 2 /MoS 2 ), the significance of proximity, charge‐transfer, and confinement effects in amplifying light‐mediated magnetism is demonstrated. We attributed this to photon absorption at the TMD layer that generates electron–hole pairs mediating the magnetization of the heterostructure. These findings will encourage further research in the field of 2D magnetism and establish a novel design of 2D‐TMDs and heterostructures with optically tunable magnetic functionalities, paving the way for next‐generation magneto‐optic nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical Characterization of Defects in High-Efficiency (Ag,Cu)(In,Ga)Se2

We applied time-resolved photoluminescence (TRPL) spectroscopy to study optimized chalcopyrite (Ag,Cu)(In,Ga)Se2 thin films. The device shows power conversion efficiency of 18.7%. The metastable defect VSe-VCu within ACIGS at EV+0.98 eV is detected in sub-bandgap TRPL excitation spectra. TRPL lifetime of 50 ns is limited by the density of mid-gap defects such as CuGa or CuIn. The similarity of TRPL dynamics before and after light soaking indicates the optimized ACIGS thin film is less metastable because the density of VCu-VSe defect is reduced to below 10^15 cm^-3. This study indicates that ACIGS has improved cell efficiency and reliability characteristics.

41 EE - Solar Energy Technologies Office (EE-4S)↗
NASA NTRS2007

Scientific Exploration of Near-Earth Objects via the Crew Exploration Vehicle

The concept of a crewed mission to a Near-Earth Object (NEO) has been analyzed in depth in 1989 as part of the Space Exploration Initiative. Since that time two other studies have investigated the possibility of sending similar missions to NEOs. A more recent study has been sponsored by the Advanced Programs Office within NASA's Constellation Program. This study team has representatives from across NASA and is currently examining the feasibility of sending a Crew Exploration Vehicle (CEV) to a near-Earth object (NEO). The ideal mission profile would involve a crew of 2 or 3 astronauts on a 90 to 120 day flight, which would include a 7 to 14 day stay for proximity operations at the target NEO. One of the significant advantages of this type of mission is that it strengthens and validates the foundational infrastructure for the Vision for Space Exploration (VSE) and Exploration Systems Architecture Study (ESAS) in the run up to the lunar sorties at the end of the next decade (approx.2020). Sending a human expedition to a NEO, within the context of the VSE and ESAS, demonstrates the broad utility of the Constellation Program s Orion (CEV) crew capsule and Ares (CLV) launch systems. This mission would be the first human expedition to an interplanetary body outside of the cislunar system. Also, it will help NASA regain crucial operational experience conducting human exploration missions outside of low Earth orbit, which humanity has not attempted in nearly 40 years.

Abell, Paul A.↗
NASA NTRS2006

New Directions for NASA's Advanced Life Support Program

Advanced Life Support (ALS), an element of Human Systems Research and Technology s (HSRT) Life Support and Habitation Program (LSH), has been NASA s primary sponsor of life support research and technology development for the agency. Over its history, ALS sponsored tasks across a diverse set of institutions, including field centers, colleges and universities, industry, and governmental laboratories, resulting in numerous publications and scientific articles, patents and new technologies, as well as education and training for primary, secondary and graduate students, including minority serving institutions. Prior to the Vision for Space Exploration (VSE) announced on January 14th, 2004 by the President, ALS had been focused on research and technology development for long duration exploration missions, emphasizing closed-loop regenerative systems, including both biological and physicochemical. Taking a robust and flexible approach, ALS focused on capabilities to enable visits to multiple potential destinations beyond low Earth orbit. ALS developed requirements, reference missions, and assumptions upon which to structure and focus its development program. The VSE gave NASA a plan for steady human and robotic space exploration based on specific, achievable goals. Recently, the Exploration Systems Architecture Study (ESAS) was chartered by NASA s Administrator to determine the best exploration architecture and strategy to implement the Vision. The study identified key technologies required to enable and significantly enhance the reference exploration missions and to prioritize near-term and far-term technology investments. This technology assessment resulted in a revised Exploration Systems Mission Directorate (ESMD) technology investment plan. A set of new technology development projects were initiated as part of the plan s implementation, replacing tasks previously initiated under HSRT and its sister program, Exploration Systems Research and Technology (ESRT). The Exploration Life Support (ELS) Project, under the Exploration Technology Development Program, has recently been initiated to perform directed life support technology development in support of Constellation and the Crew Exploration Vehicle (CEV). ELS) has replaced ALS, with several major differences. Thermal Control Systems have been separated into a new stand alone project (Thermal Systems for Exploration Missions). Tasks in Advanced Food Technology have been relocated to the Human Research Program. Tasks in a new discipline area, Habitation Engineering, have been added. Research and technology development for capabilities required for longer duration stays on the Moon and Mars, including bioregenerative system, have been deferred.

Barta, Daniel J.↗