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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Magnetic phase diagram mapping in Fe 1- x Rh x composition-spread thin films

We have fabricated high-quality polycrystalline Fe 1- x Rh x composition-spread thin films by cosputtering Fe and Rh, and investigated their structural and magnetic transformations as a systematic function of composition. With increasing Rh concentration, Fe 1-x Rh x thin film undergoes from an α' phase to a disordered γ phase and also shows a magnetic transition from a ferromagnetic phase to a paramagnetic phase. Vibrating-sample magnetometry and x-ray magnetic circular dichroism measurements show an antiferromagnetic-ferromagnetic transition in the range of 0.52 < x < 0.58 in the Fe 1- x Rh x composition gradient at room temperature. Based on our structural and magnetic property mapping, we construct a thin-film phase diagram of Fe 1- x Rh x . Compared to reported results in bulk alloys, the antiferromagnetic-ferromagnetic transition in the Fe 1- x Rh x thin films was found to occur at slightly higher Rh concentrations, while the boundary between the pure γ phase and the α'/ γ mixed phase region is shifted to the lower concentration Rh.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magneto-transport study on Sn-rich Sn 1–x Ge x thin films enabled by CdTe buffer layer

α-Sn, generally known as gray tin, has attracted significant scientific interest due to its potential to host novel topological phases. Studying the transport properties of α-Sn thin films grown on the InSb substrate has been challenging, as the InSb substrate also significantly contributes to the transport properties. In this article, we report a novel approach to epitaxially grow α-Sn thin films on an InSb substrate with a resistive buffer layer of CdTe. Thin films of α–Sn 1–x Ge x (x = 0, 0.025) alloy of 15 nm thickness have been grown using molecular beam epitaxy. The high quality of the samples has been determined through high-resolution x-ray diffraction. The CdTe buffer layer has high resistance and acts as an insulating virtual substrate, which significantly suppresses contribution from InSb. Magnetotransport measurements show clear Shubnikov–de Hass oscillations in α–Sn 1–x Ge x (x = 0, 0.025) thin films. A change in oscillation frequency is observed upon alloying with Ge, implying a modification in the electronic structure and demonstrating the effectiveness of the CdTe buffer layer approach. Furthermore, this work provides a new approach that enables the electronic transport characterization of the α–Sn 1–x Ge x alloy system, which enables the study of the topological quantum states using electronic transport and their device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural, electronic, and optical-absorption properties of 2D Si thin films

Recent experimental studies highlighted the potential of thin-film crystalline silicon (Si) for high-efficiency solar cells. Using density functional theory, we investigated 2D Si thin films across various orientations, thicknesses, and surface structures to elucidate their structure–property relationships. Through surface-energy calculations and Wulff construction, we determined the crystal habit of Si, which aligns with available experimental observations. Electronic-structure calculations underscored the critical role of valence saturation on surfaces in enabling semiconducting behavior in Si thin films, essential for optical applications. From optical-absorption calculations, we identified the surface index exhibiting the highest absorption coefficients for thin films Si solar cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

From Data to Discovery: AI's Transformative Role in Thin Film Research

The advancement of thin film technologies is pivotal for progress in numerous fields, including energy, electronics, and quantum computing. However, the traditional trial-and-error approach to materials discovery is inherently slow and inefficient. This presentation will showcase how artificial intelligence (AI) is transforming thin film research by enabling a data-driven paradigm shift. We will highlight our past successes in applying AI to understand radiation damage in thin film oxides, demonstrating how graph analytics can unravel complex material behavior. Additionally, we will provide insights into our current work at the National Renewable Energy Laboratory, where we are leading the charge in autonomous materials science. Backed by a $14M investment in our characterization facility, we are developing AI-guided workflows that seamlessly integrate experimentation and AI-guided decision-making. By harnessing the power of AI, we aim to accelerate the discovery and design of high-performance thin films, propelling innovation across a multitude of industries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Theoretical Analysis of Experimental Data of Sodium Diffusion in Oxidized Molybdenum Thin Films

In this work, the diffusion process of sodium (Na) in molybdenum (Mo) thin films while it was deposited on soda lime glass (SLG) was studied. A small amount of oxygen was present in the chamber while the direct-current (DC) magnetron sputtering was used for the deposition. The substrate temperatures were varied to observe its effect. Such molybdenum films, with or without oxidations, are often used in thin film solar cells, either as back contact or as hole transport layers. Secondary ion mass spectrometry (SIMS) was used to quantify the concentration of the species. A grain diffusion mechanistic model incorporating the effect of grain and grain boundary geometrical shape and size was developed. The model was used to provide an in-depth theoretical analysis of the sodium diffusion in molybdenum thin films that lead to the measured SIMS data. It was observed that not only diffusion coefficients should be considered when analyzing diffusion processes in thin films but also the ratio of grain boundary size to grain size. Both depend on substrate temperature and directly affect the amount of diffused species in the film. The data were analyzed under the light of the film growth speed versus diffusion front speed, the effect of oxygen content, and the effect of substrate temperature on the overall diffusion process. The temperature inversely affects the ratio of grain boundary size and grain size and directly affects the diffusion coefficient, which leads to a preferable temperature at which the highest amount of alkali can be found in the film.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Retrieval of Aerosol Optical Properties under Thin Cirrus from MODIS

Retrieval of aerosol optical properties using shortwave bands from passive satellite sensors, such as MODIS, is typically limited to cloud-free areas. However, if the clouds are thin enough (i.e. thin cirrus) such that the satellite-observed reflectance contains signals under the cirrus layer, and if the optical properties of this cirrus layer are known, the TOA reflectance can be corrected for the cirrus layer to be used for retrieving aerosol optical properties. To this end, we first correct the TOA reflectances in the aerosol bands (0.47, 0.55, 0.65, 0.86, 1.24, 1.63, and 2.12 micron for ocean algorithm and 0.412, 0.47, and 0.65 micron for deep blue algorithm) for the effects of thin cirrus using 1.38 micron reflectance and conversion factors that convert cirrus reflectance in 1.38 micron band to those in aerosol bands. It was found that the conversion factors can be calculated by using relationships between reflectances in 1.38 micron band and minimum reflectances in the aerosol bands (Gao et al., 2002). Refer to the example in the figure. Then, the cirrus-corrected reflectance can be calculated by subtracting the cirrus reflectance from the TOA reflectance in the optically thin case. A sensitivity study suggested that cloudy-sky TOA reflectances can be calculated with small errors in the form of simple linear addition of cirrus-only reflectances and clear-sky reflectances. In this study, we correct the cirrus signals up to TOA reflectance at 1.38 micron of 0.05 where the simple linear addition is valid without extensive radiative transfer simulations. When each scene passes the set of tests shown in the flowchart, the scene is corrected for cirrus contamination and passed into aerosol retrieval algorithms.

MODIS↗
NASA NTRSDate not supplied

Thin Film Sensors for Fission Surface Power

Physical sensors fabricated with thin films could result a significant savings in space and weight with improved reliability for monitoring the long-term operation of fission surface power systems. Thin film sensors of 1 µm or less are attractive for FSP applications because they can be incorporated onto component surfaces with minimal machining and the additional weight to a system is minimal compared to thick film-, wire-, or foil-based sensors. The thin, surface fabrication of the sensors is also expected to make them less susceptible to deep dose effects that affect thicker sensors. An overview of thin film sensors using thermocouples and resistive elements designed, fabricated, and demonstrated at GRC for aerospace applications exceeding 900°C is presented.

Fission Surface Power↗
DOE OSTI2021

Colossal Grains for a New Structural Paradigm in Thin-Film Photovoltaics

II-VI based thin-film photovoltaics (PV) have experienced substantial commercial success on a foundation of fast large-scale deposition and processing. This type of processing, regardless of material type, nearly always results in small grain (nm to several um diameters) polycrystalline material that, if not for effective grain boundary (GB) and defect passivation, would severely limit PV performance. In the case of CdTe based PV technology, the nearly ubiquitous CdCl2 treatment is used, in part, to passivate the polycrystalline p-type absorber even though Cl is known to (and used to) compensate p-type II-VI materials. Given that VOC is still the most limited performance metric and it can only be improved through higher p-type absorber concentrations, CdCl2 treatments may be holding the technology back. In this talk, we will discuss results related to a process by which small grain CdSeTe material is rapidly transformed into very large grain material (100-1000um diameters, Fig. 1a). This explosive recrystallization, which we have termed colossal grain growth (CGG), occurs by a Cl free process with thin films (<10um) deposited using the same fast deposition techniques the industry has relied on for more than a decade. Our modeling suggests that GB recombination becomes significantly less important at these grain sizes and thus may eliminate the need for a CdCl2 treatment. This result is complimented by previous results of epitaxial growth at high rates on single crystal seed layers. Thin CdSeTe CGG seed layers can be used for rapid epitaxy of CdTe to complete a standard device stack (Fig.1b). This is an optimistic view and the current limitations and challenges related to this process and these materials will also be discussed, including alloy and substrate roughness sensitivity, intragrain material quality, and complex defect chemistry. These challenges are not insignificant but overcoming them may enable a new structural paradigm for thin-film PV.

CdTe↗
DOE OSTI2020

Chapter 1: Introduction - Motivation of Polycrystalline Thin-Film Solar Cells

Thin-film solar cell development may be conceptualized as improving processes to lower costs and improve performance, with characterization as a guide along the way. Yet, pushing the boundaries of characterization is as much at the core of thin-film solar cell development as material synthesis. As PV continues to mature, there is an endless drive to improve performance to compete. Hence, PV technology is striving for increasing levels of perfection, requiring a corresponding sophistication in characterization and understanding. Consequently, the topic of this book -advanced characterization-is timely and critical to develop the potential of thin-film solar technology.

material synthesis↗
DOE OSTI2023

Multimodal Characterization of Crystal Structure and Formation in Rubrene Thin Films Reveals Erasure of Orientational Discontinuities

Abstract Multimodal multiscale characterization provide opportunities to study organic semiconducting thin films with multiple length scales, across multiple platforms, to elucidate crystallization mechanisms of the various microstructures that impact functionality. With polarized scanning transmission X‐ray and 4D‐scanning transmission electron microscopy, hybrid crystalline structures in rubrene thin films in which large crystalline domains surround a common nucleus and transition to a spherulite morphology at larger radii is observed. These high‐resolution techniques reveal how azimuthal orientational discontinuities at smaller radii are erased as spherulite morphology takes hold. In situ crystallization in the films with optical microscopy is also captured, discovering the importance of considering the initial temperature increase of a film during thermal annealing over the crystallization timescale. This kinetic information of the radial crystallization rate and of corresponding film heating kinetics is used to estimate the temperature at which the larger crystalline regions transition into a spherulite. By combining the results obtained from the different characterization modes, it is learned that thermal conditions can sensitively affect the crystallization of rubrene and other organic thin films. The observations suggest opportunities for more complex temperature‐dependent processing to maximize hybrid structures’ functionality in organic thin films and demonstrate that multimodal studies deepen the understanding of structure‐function dynamics.

Tan, Jenna A.↗
DOE OSTI2021

Atomic Structure of the Initial Nucleation Layer in Hexagonal Perovskite BaRuO 3 Thin Films

Hexagonal perovskites are an attractive family of materials due to their various polymorphs and rich structure–property relationships. BaRuO 3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are significantly modified depending on its lattice structure. Whereas thin-film synthesis would allow the study of the diverse properties of hexagonal perovskites by epitaxially stabilizing various metastable polymorphs, the epitaxial growth of hexagonal perovskites, especially at the initial growth stage, is yet to be addressed. In this study, it is shown that an intriguing nucleation behavior takes place during the initial stabilization of a hexagonal 9R BRO thin film deposited on a (111) SrTiO 3 (STO) substrate. It is found that a nanoscale strained layer composed of different RuO 6 octahedral stacking is initially formed at the interface followed by a relaxed single crystal 9R BRO thin film. Within the interface layer, hexagonal BRO is nucleated on the (111) STO substrate by both face- and corner-sharing octahedra. More interestingly, it is found that boundaries between differently stacked nucleation layers (heterostructural boundaries) facilitate strain relaxation, in addition to the formation of conventional misfit dislocations evolved from homostructural boundaries. The observations reveal an important underlying mechanism to understand the thin-film epitaxy and strain accommodation in hexagonal perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tunable Ferromagnetism in LaCoO 3 Epitaxial Thin Films

We report ferromagnetic insulators play a crucial role in the development of low-dissipation quantum magnetic devices for spintronics. Epitaxial LaCoO 3 thin film is a prominent ferromagnetic insulator, in which the robust ferromagnetic ordering emerges owing to epitaxial strain. Whereas it is evident that strong spin-lattice coupling induces ferromagnetism, the reported ferromagnetic properties of epitaxially strained LaCoO 3 thin films are highly consistent. For example, even under largely modulated degree of strain, the reported Curie temperatures of epitaxially strained LaCoO 3 thin films lie in a narrow range of 80–85 K, without much deviation. In this study, substantial enhancement (≈18%) in the Curie temperature of epitaxial LaCoO 3 thin films is demonstrated via crystallographic orientation dependence. By changing the crystallographic orientation of the films from (111) to (110), the crystal-field energy is reduced and the charge transfer between the Co and O orbitals is enhanced. These modifications lead to a considerable enhancement of the ferromagnetic properties (including the Curie temperature and magnetization), despite the identical nominal degree of epitaxial strain. The findings of this study provide insights into facile tunability of ferromagnetic properties via structural symmetry control in LaCoO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Epitaxial Stabilization of Metastable 3C BaRuO 3 Thin Film with Ferromagnetic Non-Fermi Liquid Phase

Thin films of perovskite ruthenates of the general formula ARuO 3 (A = Ca and Sr) are versatile electrical conductors for viable oxide electronics. They are also scientifically intriguing, as they exhibit nontrivial electromagnetic ground states depending on the A-site element. Among them, realization of the cubic perovskite (3C) BaRuO 3 in thin film form has been a challenge so far, because the 3C phase is metastable with the largest formation energy among the various polymorph phases of BaRuO 3 . In this study, 3C BaRuO 3 thin films are successfully prepared employing epitaxial stabilization. Here the 3C BaRuO 3 thin films show itinerant ferromagnetism with a transition temperature of ≈48 K and a non-Fermi liquid phase. The epitaxial stabilization of the 3C BaRuO 3 further enables to make a standard comparison of perovskite ruthenates, thereby establishing the importance of the Ru-O orbital hybridization in understanding the itinerant magnetic system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influence of Protection Layers on Thermal Stability of Nitride Thin Films

Nitrides are commonly studied for their properties relevant to numerous coating applications, and have been recently used to synthesize newly predicted materials in thin film form. However, thermodynamic stability of such nitride materials is difficult to experimentally evaluate, due to limited thermal budget of thin films. Here we show that thermal stability of nitride films can be extended using protection layers. Specifically, we find that zirconium nitride (ZrN) thin films are stable up to at least 1200°C annealing temperature in N2 atmosphere, if aluminum nitride (AlN) diffusion barriers and capping layers are used. X-ray diffraction (XRD) measurements show the expected thermodynamically stable rocksalt structure of ZrN, and scanning electron microscopy (SEM) confirms compact microstructure of these ZrN films. Without such protection layers, transient bixbyite Zr2ON2 phase and high-temperature ZrSi2 phase are observed after annealing by XRD, SEM, and auger electron spectroscopy (AES), due to side reaction with native surface oxide (ZrOx) and substrate (Si) respectively. These results demonstrate that protection layers are beneficial to increase the thermal budget of nitride thin films, for evaluating thermodynamic stability of new nitride materials, for capturing transient metastable phases during crystallization, and for using functional nitride coatings in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrochemistry of Thin Films with In Situ/Operando Grazing Incidence X-Ray Scattering: Bypassing Electrolyte Scattering for High Fidelity Time Resolved Studies

Electroactive polymer thin films undergo repeated reversible structural change during operation in electrochemical applications. While synchrotron X-ray scattering is powerful for the characterization of stand-alone and ex situ organic thin films, in situ/operando structural characterization has been underutilized-in large part due to complications arising from supporting electrolyte scattering. This has greatly hampered the development of application relevant structure property relationships. Therefore, a new methodology for in situ/operando X-ray characterization that separates the incident and scattered X-ray beam path from the electrolyte is developed. As a proof of concept, the operando structural characterization of weakly-scattering, organic mixed conducting thin films in an aqueous electrolyte environment is demonstrated, accessing previously unexplored changes in the $\pi-\pi$ peak and diffuse scatter, while capturing the solvent swollen thin film structure which is inaccessible in previous ex situ studies. These in situ/operando measurements improve the sensitivity to structural changes, capturing minute changes not possible ex situ, and have multimodal potential such as combined Raman measurements that also serve to validate the true in situ/operando conditions of the cell. Finally, new directions enabled by this in situ/operando cell design are examined and state of the art measurements are compared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Profiling overstory survival trends following varying thinning and burning disturbance regimes in a mixed pine-hardwood forest in the US South

Prescribed burning as a silvicultural tool may be effective for achieving various management objectives, yet some practitioners have concerns about inadvertently increasing overstory tree mortality. Using extensive data from a long-term, ongoing study in northcentral Alabama, USA, that systematically applies a variety of thinning and prescribed burning disturbances on mixed pine-hardwood stands, we assess survival trends for different groups of trees. The primary research question is whether more frequent prescribed burns adversely affects overstory survival versus infrequent or no burns; secondary questions explore whether overstory survival trends differ based on thinning level, species group, or size class. Interest is in broad groups of trees, not individual tree survival or mortality; consequently, survival analysis methods are used, including nonparametric Kaplan-Meier (KM) techniques for examining single grouping factors, and parametric accelerated failure time models for analyzing simultaneous effects of multiple covariates. Leveraging relatively recent methodological advances, the statistical techniques are adjusted for interval censored data. KM survival curves showed that more frequent prescribed fires did not result in differing survival trends. Also, trees in unthinned stands had the lowest 14-year survival compared to thinned stands, oaks had the highest survival compared to pines and the others species group, and the smallest size class of overstory trees had the lowest survival. In conclusion, these results support managing transitional mixed pine-hardwoods using thinning and multiple prescribed fires to restore specific species composition and structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A level set approach for the computational study of a yield stress fluid filling a thin mold

Many important engineering and scientific applications such as cement slurries, foams, crude oil, and granular avalanches involve the concept of yield stress. Therefore, modeling yield stress fluids in different flow configurations, including the accurate prediction of the yield surface, is important. In this paper, we present a computational model based on the finite element method to study the flow of yield stress fluids in a thin mold and compare the results with data from flow visualization experiments. Here, we use the level set method to describe the interface between the filling fluid and air. We use polypropylene glycol as a model Newtonian fluid and Carbopol for the model yield stress fluid, as the Carbopol solution demonstrates yielding without thixotropy. To describe the yielding and shear-thinning behavior, we use a generalized Newtonian constitutive equation with a Bingham–Carreau–Yasuda form. We compare the results obtained from the mold filling experiments with the results from the three-dimensional (3D) model and from a reduced-order Hele-Shaw (HS) model that is two-dimensional, including the effect of shear-thinning along the thin direction only approximately. We show that both the 3D and the HS model can capture the experimental meniscus shape reasonably well for all the fluids considered at three different flow rates. This indicates that the shape evolution is insensitive to the dimensionality of the model. However, the viscosity and yield surfaces predicted by the 3D and HS models are different. The HS model underestimates the high viscosity and unyielded regions compared to the estimation by the 3D model.

42 ENGINEERING↗
DOE OSTI2021

Chalcogenide perovskite BaZrS 3 thin-film electronic and optoelectronic devices by low temperature processing

Owing to its superior visible light absorption and high chemical stability, chalcogenide perovskite barium zirconium sulfide (BaZrS 3 ) has attracted significant attention in the past few years as a potential alternative to hybrid halide perovskites for optoelectronics. However, the high processing temperatures of BaZrS 3 thin films at above 1000 °C severely limits their potential for device applications. Herein, we report the synthesis of BaZrS 3 thin films at temperatures as low as 500 °C, by changing the chemical reaction pathway. The single phase BaZrS 3 thin film was confirmed by X-ray diffraction and Raman spectroscopy. Atomic force microscopy and scanning electron microscopy show that crystalline size and surface roughness were consistently reduced with decreasing annealing temperature. The lower temperatures further eliminate sulfur vacancies and carbon contaminations associated with high temperature processing. The ability to synthesize chalcogenide perovskite thin films at lower temperatures removes a major hurdle for their device fabrication. The photodetectors demonstrate fast response and an on/off ratio of 80. Finally, the fabricated field effect transistors show an ambipolar behavior with electron and hole mobilities of 16.8 cm 2 /Vs and 2.6 cm 2 /Vs, respectively.

36 MATERIALS SCIENCE↗