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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Thermal conductivity of the n = –5 and 10 members of the (SrTiO 3 ) n SrO Ruddlesden–Popper superlattices

Unlike many superlattice structures, Ruddlesden–Popper phases have atomically abrupt interfaces useful for interrogating how periodic atomic layers affect thermal properties. Here, we measure the thermal conductivity in thin films of the n = 1–5 and 10 members of the (SrTiO 3 ) n SrO Ruddlesden–Popper superlattices grown by molecular-beam epitaxy and compare the results to a single crystal of the n = 1 Ruddlesden–Popper SrLaAlO 4 . The thermal conductivity cross-plane to the superlattice layering (k 33 ) is measured using time-domain thermoreflectance as a function of temperature and the results are compared to first-principles calculations. The thermal conductivity of this homologous series decreases with increasing interface density. Characterization by x-ray diffraction and scanning transmission electron microscopy confirms that these samples have a Ruddlesden–Popper superlattice structure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Helium Bubbles and Blistering in a Nanolayered Metal/Hydride Composite

Helium is insoluble in most metals and precipitates out to form nanoscale bubbles when the concentration is greater than 1 at.%, which can alter the material properties. Introducing controlled defects such as multilayer interfaces may offer some level of helium bubble management. This study investigates the effects of multilayered composites on helium behavior in ion-implanted, multilayered ErD 2 /Mo thin film composites. Following in-situ and ex-situ helium implantation, scanning and transmission electron microscopy showed the development of spherical helium bubbles within the matrix, but primarily at the layer interfaces. Bubble linkage and surface blistering is observed after high fluence ex-situ helium implantation. These results show the ability of metallic multilayers to alter helium bubble distributions even in the presence of a hydride layer, increasing the lifetime of materials in helium environments.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Solution for Predictive Physical Modeling in CdTe and Other Thin-Film PV Technologies

The main goal of this work was to eliminate the ambiguity between the observed performance changes under stress and their physical root cause by enabling a depth of modeling that takes account of diffusion and drift at the atomistic level coupled to the electronic subsystem responsible for a PV device’s function. Development of advanced physical models describing capture/emission/ recombination phenomena relevant to multivalent dopants, amphoteric centers, and donor-acceptor pairs was also accomplished. These models, incorporating grain bulk, grain boundaries, and hetero-interface properties, were implemented in a self-contained simulation tool that drastically reduces interpretation ambiguity and, for the first time, allows for predictive design of thin-film PV devices.

14 SOLAR ENERGY↗

DOE OSTI2025

Quantifying Size Effects on Thermal Transport in CsPbBr 3 Nanocrystal Films

Colloidal lead halide perovskite nanocrystals (LHP NCs) are promising semiconductor materials for optoelectronic applications due to their strong quantum confinement, near-unity photoluminescence quantum yields, and tunable emission characteristics. However, their modest thermal stability remains a challenge, particularly at smaller core diameters due to enhanced phonon scattering at inorganic core-organic ligand interfaces. In this work, we directly quantify size-dependent thermal conductivity (κ) in lecithin-capped CsPbBr 3 NC thin films using a transducer-free, vibrational pump–visible probe (VPVP) spectroscopy technique. A mid-infrared pump thermally excites the ligand shell, while a broadband probe tracks transient reflectance change correlated to lattice temperature decay. Finite-element modeling of the decay dynamics yields κ values from 0.13 to 0.16 W·m –1 ·K –1 for NC films with sub-10 nm core diameter, significantly lower than those of its bulk counterpart. A steep κ suppression with decreasing NC size emphasizes the dominant role of ligand shells and boundary effects in thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Development and Characterization of Electrodes for Surface-Specific Attenuated Total Reflection Two-Dimensional Infrared Spectroelectrochemistry

Electrochemical interfaces still have remaining mysteries surrounding the interfacial region of the electrical double layer, despite being prevalent throughout the energy and water remediation industries. The electrical double layer is where many important dynamic processes such as catalysis and electron transfer occur. The goal of this work is to study the electrical double layer with two-dimensional infrared (2D IR) spectroscopy to experimentally access the details of the structural dynamics of this complex environment. However, there are several experimental challenges to applying 2D IR spectroscopy to this application, such as assuring the surface specificity of the spectrum, optimizing the signal strength while minimizing spectral distortions from dispersion and Fano line shapes, and selecting electrode materials that are both sufficiently IR compatible and conductive. Here we will discuss various considerations when designing 2D IR experiments of electrode interfaces utilizing several substrates and experimental configurations and demonstrate a robust method for 2D IR experiments of electrode interfaces under applied potential that combines nonconducting Si ATR wafers with conductive ITO and thin nanostructured films of plasmonically active Au functionalized with 3-mercapto-2-butanone (MCB). We show that layered electrodes on thin Si ATR wafers with MCB are sensitive to applied potential and that the distortions in the linear and 2D IR spectra are heavily dependent on the morphology of the Au surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

A review of recent advances in solid film lubrication

Thin, adherent sputtered MoS2 and ion plated metallic (Au, Ag, Pb) lubricating films are primarily used in precision contacting triboelement surfaces where wear debris formation is critical and high reliability requirements have to be satisfied. Detailed structural and compositional characterization of solid film lubricants is of prime importance. It is this information from the nano-micro-macro level which is needed to interpret and improve the frictional behavior and assure long endurance lives. The purpose of this paper is to summarize in a concise review the solid lubricant film structure and morphology and their effects on the tribological properties of the lubricant systems. The tribological performance of thin lubricating films has significantly advanced through progressive understanding of the film parameters such as adhesion, cohesion, interface formation, nucleation and microstructural growth, critical film thickness and substrate finish, and temperature. Sputtered MoS2 and ion plated Au, Ag, and Pb films are separately discussed and evaluated in terms of the above film parameters to establish the most desirable film structures and thicknesses in order to achieve effective lubrication.

Spalvins, T.↗

NASA NTRS2017

Stress Compensating Multilayers

We present in-situ stress measurement results for single and multilayer thin-films deposited by magnetron sputtering. In particular, we report on the influence of the material interfaces on the ensuing stress in both the transient and steady-state regimes of film growth. This behavior is used to determine the appropriate thicknesses of the constituent layers that will result in a net tensile stress in multilayers composed of various material combinations. These multilayers can then be used to compensate the compressive integrated stress in single and multilayer EUV and x-ray optical coatings. The use of multilayers to compensate the integrated stress might be advantageous because, unlike single layers of chromium, the roughness is not expected to increase with the total thickness of the multilayer. In this paper, we demonstrate the technique for W/Si and Mo/Si multilayers and discuss its application to other material combinations.

Multilayer↗

DOE OSTI2021

Chemical Passivation of Crystalline Si by Al 2 O 3 Deposited Using Atomic Layer Deposition: Implications for Solar Cells

The atomistic-level mechanism for the chemical passivation of the monocrystalline Si (c-Si) surface with thermally annealed Al 2 O 3 was studied using in situ infrared spectroscopy and photoconductance decay measurements. Al 2 O 3 was deposited on high-lifetime, float-zone c-Si substrates using atomic layer deposition (ALD) from trimethylaluminum (TMA), and H 2 O or O 3 . Surface-sensitive attenuated total reflection Fourier transform infrared spectroscopy was used to monitor the c-Si/Al 2 O 3 interface, as well as the bulk of the Al 2 O 3 film during the entire process. Our results show that some surface Si–H bonds are preserved after the ALD of Al 2 O 3 on H-terminated Si. During the annealing step at 400 °C, restructuring occurs at the c-Si/Al 2 O 3 interface to form interfacial SiO x . Isotope labeling was used to differentiate interfacial SiD bonds on the c-Si surface from H incorporated in Al 2 O 3 . Within the sensitivity of our infrared setup (~10 13 cm –2 ), we did not observe any net migration of atomic H or D from Al 2 O 3 to the c-Si/Al 2 O 3 interface. To isolate the effects of chemical and field-effect passivation of Al 2 O 3 thin films, we carried out surface passivation studies on c-Si/SiO 2 /Al 2 O 3 stacks. We also annealed these stacks in different atmospheres to test the influence of annealing atmospheres on the chemical passivation of c-Si by Al 2 O 3 and observed that O 2 -containing atmosphere led to the best surface chemical passivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Formation of stable submicron peptide or protein particles by thin film freezing

The present invention includes compositions and methods for preparing micron-sized or submicron-sized particles by dissolving a water soluble effective ingredient in one or more solvents; spraying or dripping droplets solvent such that the effective ingredient is exposed to a vapor-liquid interface of less than 50, 100, 150, 200, 250, 200, 400 or 500 cm−1 area/volume to, e.g., increase protein stability; and contacting the droplet with a freezing surface that has a temperature differential of at least 30° C. between the droplet and the surface, wherein the surface freezes the droplet into a thin film with a thickness of less than 500 micrometers and a surface area to volume between 25 to 500 cm−1.

Johnston, Keith P.↗

DOE OSTI2023

Formation of stable submicron peptide or protein particles by thin film freezing

The present invention includes compositions and methods for preparing micron-sized or submicron-sized particles by dissolving a water soluble effective ingredient in one or more solvents; spraying or dripping droplets solvent such that the effective ingredient is exposed to a vapor-liquid interface of less than 50, 100, 150, 200, 250, 200, 400 or 500 cm −1 area/volume to, e.g., increase protein stability; and contacting the droplet with a freezing surface that has a temperature differential of at least 30° C. between the droplet and the surface, wherein the surface freezes the droplet into a thin film with a thickness of less than 500 micrometers and a surface area to volume between 25 to 500 cm −1 .

Johnston, Keith P.↗

DOE OSTI2025

Operando Infrared Nanospectroscopy of the Silicon/Electrolyte Interface during Initial Stages of Solid-Electrolyte-Interphase Layer Formation

The solid electrolyte interphase (SEI) is a critical component in Li-ion batteries; however, its nanoscale structure and composition and unstable nature make it difficult to characterize and ascertain primary functional mechanisms. We use operando nanoscale Fourier transform infrared spectroscopy (nano-FTIR) with a broadband synchrotron IR source to study the SEI formation on a thin-film Si electrode at nanometer-scale spatial resolution as a function of time and voltage. By probing the Si/carbonate electrolyte interface through a 25 nm-thick amorphous Si window/electrode, we detect molecular vibrational modes within a 10s of nanometers region adjacent to the Si surface and observe that PF6 – anions react to form LiF at 0.5 V. Spatially resolved nano-FTIR spectra showcase subtle nanoscale heterogeneities in the initial solid/liquid interface and the resulting deposited LiF. With its nanoscale resolution and high chemical specificity, operando nano-FTIR provides unique insights into the dynamics and heterogeneous formation of SEIs and opens opportunities for connecting nanoscale interfacial properties to bulk performance metrics.

Dopilka, Andrew↗

NASA NTRS1980

Intensity analysis of XPS spectra to determine oxide uniformity - Application to SiO2/Si interfaces

A simple method of determining oxide uniformity is derived which requires no knowlege of film thickness, escape depth, or film composition. The method involves only the measurement of oxide and substrate intensities and is illustrated by analysis of XPS spectral data for thin SiO2 films grown both thermally and by low-temperature chemical vapor deposition on monocrystalline Si. A region 20-30 A thick is found near the SiO2/Si interface on thermally oxidized samples which has an inelastic mean free path 35% less than that found in the bulk oxide. This is interpreted as being due to lattice mismatch resulting in a strained region which is structurally, but not stoichiometrically, distinct from the bulk oxide.

Vasquez, R. P.↗

DOE OSTI2022

Absorption of transverse spin current in ferromagnetic NiCu: Dominance of bulk dephasing over spin-flip scattering

In ferromagnetic metals, transverse spin currents are thought to be absorbed via dephasing—i.e., destructive interference of spins precessing about the strong exchange field. Yet, due to the ultrashort coherence length of ≈1 nm in typical ferromagnetic thin films, it is difficult to distinguish dephasing in the bulk from spin-flip scattering at the interface. Here, to assess which mechanism dominates, we examine transverse spin-current absorption in ferromagnetic NiCu alloy films with reduced exchange fields. We observe that the coherence length increases with decreasing Curie temperature, as weaker dephasing in the film bulk slows down spin absorption. Moreover, nonmagnetic Cu impurities do not diminish the efficiency of spin-transfer torque from the absorbed spin current. Our findings affirm that the transverse spin current is predominantly absorbed by dephasing inside the nanometer-thick ferromagnetic metals, even with high impurity contents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2021

Probing the Origin of the Open Circuit Voltage in Perovskite Quantum Dot Photovoltaics

Perovskite quantum dots (PQDs) have many properties that make them attractive for optoelectronic applications, including expanded compositional tunability and crystallographic stabilization. While they have not achieved the same photovoltaic (PV) efficiencies of top-performing perovskite thin films, they do reproducibly show high open circuit voltage (VOC) in comparison. Further understanding of the VOC attainable in PQDs as a function of surface passivation, contact layers, and PQD composition will further progress the field and may lend useful lessons for non-QD perovskite solar cells. Here, we use photoluminescence-based spectroscopic techniques to understand and identify the governing physics of the VOC in CsPbI3 PQDs. In particular, we probe the effect of the ligand exchange and contact interfaces on the VOC and free charge carrier concentration. The free charge carrier concentration is orders of magnitude higher than in typical perovskite thin films and could be tunable through ligand chemistry. Tuning the PQD A-site cation composition via replacement of Cs+ with FA+ maintains the background carrier concentration but reduces the trap density by up to a factor of 40, reducing the VOC deficit. These results dictate how to improve PQD optoelectronic properties and PV device performance and explain the reduced interfacial recombination observed by coupling PQDs with thin-film perovskites for a hybrid absorber layer.

perovskite quantum dot↗

DOE OSTI2023

Thin-film TaAs: Developing a platform for Weyl semimetal devices

MX monopnictide compounds (M = Nb,Ta, X = As,P) are prototypical 3D Weyl semimetals (WSMs) that have been shown in bulk single crystal form to have potential for a wide variety of novel devices due to topologically protected band structures and high mobilities. However, very little is known about thin-film synthesis, which is essential to enable device applications. We synthesize TaAs(001) epilayers by molecular beam epitaxy on GaAs(001) and provide an experimental phase diagram illustrating conditions for single-phase, single-crystal-like growth. We investigate the relationship between nanoscale defects and electronic structure using angle-resolved photoemission spectroscopy, kelvin probe force microscopy, and transmission electron microscopy. Our results provide a roadmap and platform for developing 3D WSMs for device applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Understanding and Advancing Bifacial Thin Film Solar Cells

Because bifacial solar cells increase the power generated per area, their market share is projected to increase over the next decade. While silicon technologies have implemented bifacial technology, little progress has occurred in bifacial thin film (BTF) solar cells. Understanding the factors that limit performance is critical to advancing BTF cells. We show that recombination at the back interface has limited device performance of fabricated BTF devices. Improved BTF performance will require decreasing recombination at the back interface, through passivation or by reducing downward band-bending at this interface. Increasing carrier lifetimes improves performance, but increasing hole density has little effect.

14 SOLAR ENERGY↗

DOE OSTI2023

Deposition-controlled phase separation in CuNb metallic alloys

Vapor co-deposited metal nanocomposites with immiscible components have shown to have several superior properties including mechanical performance, radiation tolerance, and enhanced functionalities. The morphology and structural design of these nanocomposites are important in determining the expression of these properties. The conditions used to deposit thin film nanocomposites are the governing factors in determining the final nanostructure. In this work, we link the effects of process gas pressure, substrate temperature, and sputtering target power on resultant Cu/Nb thin film nanostructures. Here, we find that for films with equiatomic phase fractions of Cu and Nb, inhomogeneous precipitate segregation dominated the structure at lower substrate temperature depositions while higher temperatures distributed the Cu and Nb phases more uniformly. Increasing process gas pressure during deposition lead to a spatially homogeneous, nanocrystalline structure of Cu/Nb. In situ annealing of this sample shows that the phase separated morphology of the two immiscible materials depends on the initial composition. Finally, compositions of Cu and Nb that were highly disparate lead to interface segregation of the minority phase. The morphological evolution observed in the Cu/Nb system is compatible with modified structural zone models for immiscible thin film systems.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Thin-film lithium niobate on diamond as a platform for efficient spin-phonon coupling

Negatively charged silicon vacancy (SiV − ) centers in diamond are leading candidates for solid-state quantum memory that can be controlled using electromagnetic or acoustic waves. The latter are particularly promising due to the strong strain response of SiV − , enabling large spin-phonon interaction strengths. Indeed, coherent spin control via surface acoustic waves (SAWs) has been demonstrated and is essential for developing on-chip phononic quantum networks. However, the absence of piezoelectricity in diamond requires an interface with a piezoelectric material for efficient transduction and delivery of acoustic waves to spins in diamonds. Here, we demonstrate a heterogeneously integrated phononic platform that combines thin-film lithium niobate with diamond to enable acoustic control of single SiV − spins. Additionally, leveraging large SAW-induced strain at the location of SiV − , we achieve coherent acoustic control of an electron spin with more than twofold improvement in Rabi frequency compared to state-of-the-art devices based on aluminum nitride on diamond. Furthermore, this work represents a crucial step towards realizing phonon-based quantum information processing systems.

Optically detected magnetic resonance↗