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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Application of laser annealing to solar cell junction formation

The possibility of using high-energy Q-switched Nd:glass lasers to form pn junctions in solar cells by annealing ion-implanted substrates is investigated. The properties of laser annealed cells are analyzed by electrical, transmission electron microscopy, Rutherford backscattering and secondary ion mass spectrometry techniques. Tests indicate the laser annealed substrates to be damage-free and electrically active. Similar reference analysis of ion-implanted furnace-annealed substrates reveals the presence of residual defects in the form of dislocation lines and loops with substantial impurity redistribution evident for some anneal temperature/time regimes. Fabricated laser annealed cells exhibit excellent conversion efficiency. It is noted that additional improvements are anticipated once the anneal parameters for a back surface field are optimized.

Katzeff, J. S.↗
NASA NTRS2000

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Srivastava, Deepak↗
DOE OSTI2021

Modeling of flash sintering of ionic ceramics

A fundamental understanding of the influence of defects in ionic ceramics at the atomic, microstructural, and macroscopic levels, before, during, and after the flash sintering event is key to the development of ceramic processing operations that lead to fast, low cost, and environmentally safe fabrication of materials. The observed phenomenology of the flash process encompasses multiple time and length scales and have resulted on a wide variety of what sometimes appears to be contradictory explanations. Here, this article summarizes the latest developments on the modeling and simulation of flash sintering, specifically those related to the understanding of the equilibrium and kinetic properties and the corresponding microstructural evolution of ionic ceramics. Challenges and opportunities in the development of theoretical analyses that include unidentified multiphysical effects are discussed, as they pertain to the processing of technologically relevant ceramic materials for advanced structures and devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Mechanical Evaluation of CZTS Properties for Photovoltaic Applications

As a quaternary semiconductor, CZTS (Cu 2 ZnSnS 4 ) shows promise as a thin-film solar cell material. The constituent elements in CZTS are abundant and non-toxic, and CZTS has an ideal band gap (~1.5 eV) for solar cell applications, which produces a large absorption coefficient. Unfortunately, the low efficiencies and difficulties in synthesizing the desired crystallographic phase (kesterite) and the associated formation of antisite defects limit its deployment. Using theoretical and computational tools, we investigated these current limitations, explored strategies to resolve these issues, and developed design guidelines to improve the efficiency of CZTS-based sunlight absorbers. We first sought to understand the challenges associated with synthesizing the kesterite phase and proposed ways to favor kesterite growth, thus adding to the understanding of CZTS photovoltaics. We also analyzed the major limitations at the atomic scale lowering the efficiency of CZTS: the low open-circuit voltage (V oc ) and the short carrier lifetime, thus addressing the technical effectiveness of CZTS photovoltaics. We believe the latter is due to Shockley-Read-Hall (SRH) recombination centers associated with point defects. We also studied the electronic structure of interfaces and defects introducing such recombination centers, and explored doping strategies to reduce SRH recombination. Ultimately, these efforts will benefit the public by contributing to the development of cheap and efficient solar energy conversion technologies made from abundant, non-toxic materials.

14 SOLAR ENERGY↗
NASA NTRS1991

Improvement of program to calculate electronic properties of narrow band gap materials

The program was improved by reprogramming it so it will run on both a SUN and a VAX. Also it is easily transportable as it is on a disk for use on a SUN. A computer literature search resulted in some improved parameters for Hg(1-x)Cd(x)Te and a table of parameters for Hg(1-x)Zn(x)Te. The effects of neutral defects were added to the program, and it was found, as expected, that they contribute very little to the mobility at temperatures of interest. The effect were added of varying the following parameters: dielectric constants, screening parameters, disorder energies, donor and acceptor concentrations, momentum matrix element, different expressions for energy gap, and transverse effective charge.

Patterson, James D.↗
DOE OSTI2024

Large Area Transfer of Bismuth‐Based Layered Oxide Thin Films Using a Flexible Polymer Transfer Method

Magnetic and ferroelectric oxide thin films have long been studied for their applications in electronics, optics, and sensors. The properties of these oxide thin films are highly dependent on the film growth quality and conditions. To maximize the film quality, epitaxial oxide thin films are frequently grown on single-crystal oxide substrates such as strontium titanate (SrTiO 3 ) and lanthanum aluminate (LaAlO 3 ) to satisfy lattice matching and minimize defect formation. However, these single-crystal oxide substrates cannot readily be used in practical applications due to their high cost, limited availability, and small wafer sizes. One leading solution to this challenge is film transfer. In this demonstration, a material from a new class of multiferroic oxides is selected, namely bismuth-based layered oxides, for the transfer. A water-soluble sacrificial layer of Sr 3 Al 2 O 6 is inserted between the oxide substrate and the film, enabling the release of the film from the original substrate onto a polymer support layer. The films are transferred onto new substrates of silicon and lithium niobate (LiNbO 3 ) and the polymer layer is removed. These substrates allow for the future design of electronic and optical devices as well as sensors using this new group of multiferroic layered oxide films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Additive manufacturing process parameter determination for a new Fe-C-Cu alloy

As a potential replacement for stainless steel alloys commonly used to print parts with laser powder bed fusion, a new Cu precipitation strengthened ferrous alloy, with composition Fe-0.2C-6Cu (wt%), was recently developed. This material is Co- and Ni-free, printable, has mechanical properties comparable to that of high strength stainless steels (approximately 1300 MPa UTS), and is cost-advantaged relative to existing low-alloy steels for additive manufacturing of parts with complex shapes. To gain traction for broader application, optimal laser powder bed fusion (LPBF) processing conditions to produce nearly defect-free parts without compromising mechanical strength are needed. Here, an optimal processing window based upon laser speeds that achieve minimal porosity was quantified via comparisons of measured melt pool penetration, scan speeds, printed material density and laser beam energy density on a commercial LPBF unit operating at 350 W, 80 μm hatch spacing, and 50 μm layer thickness based upon optimal parameters for 17-4PH. Furthermore, the window is 300 to 500 mm/s to achieve >99.8 % dense Fe-0.2C-6Cu (wt%) specimens. Other defects such as burning, spatter, and lack of fusion were also avoided in this window. The window was validated with in-situ synchrotron X-ray imaging that enabled visualization of the vapor cavity, melting, and solidification during a single laser track scan on a miniature powder bed sample. In addition, in-situ infrared imaging provided temperature fields, cooling rate and solidification range, and confirmed minimal printing defects and spatter within the processing window.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Generating Bright Emissive States by Modulating the Bandgap of Monolayer Tungsten Diselenide

Transition metal dichalcogenides (TMDs) are essential due to their fascinating electronic and optical properties, strong exciton binding energy, and layer-dependent bandgap. They can be tuned to function as a single-photon emitter, but the quantum yield of photoluminescence of single-layer WSe 2 is low. There is some evidence that a bright emissive state can be produced by introducing local defects through functionalization. In this paper we use spin-polarized periodic density functional theory (DFT) to study the effect of functionalization for the specific case of cyclic carbenes. We find that the simplest of these molecules, cyclopentadiene carbene (Cyc), binds to the surface by a covalent bond leading to a substantial change in the bandgap (1.24 eV compared to 1.64 eV for the pristine surface). Moreover, there are semiflat bands below the Fermi level that originate from σ bonding and the interaction between the lone-pair p orbitals on the carbon of Cyc that bonds with Se on the TMD. Cyc is found to form a Type IIa heterojunction before and after contact with the surface, where the “a” refers to ordering of the energy levels where the TMD levels have the larger splitting and “b” to the reverse. The effect of various electron-withdrawing and electron-donating groups on Cyc is investigated, and it is found that the direct bandgap and heterointerfaces can be chemically tuned with covalently bound functional groups. With an electron-withdrawing group (EWG) such as –CHO, –COCl, and –CN attached to Cyc, a Type III//Type IIa interface is formed, whereas all other EWGs used in this study form a Type IIa junction, before and after contact to the surface. The electron-donating groups (EDG) form Type Ib//Type Ia junctions, and in particular, we find that the system WSe 2 + Cyc-Me band structure consists of semiflat bands at valence band maxima localized on Cyc-Me and the conduction band minimum is coupled between the surface and functional group with a direct bandgap of 0.88 eV. Hence, we predict that the Cyc-Me-functionalized monolayer WSe 2 will produce a red-shifted bright emissive state. Furthermore, we also find that carbenes with the Cyc all-carbon ring have (1) a triplet ground state and (2) form covalent bonds to WSe 2 , while heterocyclic carbenes (1) have a singlet ground state and (2) do not form covalent bonds to WSe 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

LASSO for CALPHAD Model Selection Enables Data-Efficient Thermodynamic Modeling: An Application in Thermochemical Hydrogen Production Materials

Phenomenological CALPHAD (CALculation of PHAse Diagrams) models, widely used for multicomponent materials, often contain a considerable number of parameters and require fitting using data from a relatively small number of experimental measurements or theoretical calculations. Sometimes these parameters are introduced for the purpose of improving model fits but without clear physical justification, which leads to overparametrized models with poor generalization performance. Automated approaches for optimal model selection based on the available data therefore become critical. Here, in this work, a least absolute shrinkage and selection operator (LASSO)-based approach is developed for model selection by leveraging the linearity of the CALPHAD model with respect to its parameters to convert the model selection and fitting to a LASSO minimization problem. We demonstrate its utility for thermodynamic modeling of thermochemical hydrogen (TCH) production materials using lanthanum strontium manganite (LSM) as an example. Various TCH-relevant properties, including oxygen stoichiometry as a function of oxygen partial pressure, enthalpy of reduction, and entropy of reduction, are successfully predicted with reasonable accuracy using a minimal set of model parameters. Importantly, the model selection and fitting involve minimal human decision; it can therefore be applied to high-throughput DFT defect calculations and yield efficient workflows for TCH material modeling and optimization.

CALPHAD↗
DOE OSTI2020

Engineering Surface Oxygenated Functionalities on Commercial Carbon toward Ultrafast Sodium Storage in Ether-Based Electrolytes

The pursuit of a high-capacity anode material has been urgently required for commercializing sodium-ion batteries with a high energy density and an improved working safety. In the absence of thermodynamically stable sodium intercalated compounds with graphite, constructing nanostructures with expanded interlayer distances is still the mainstream option for developing high-performance carbonaceous anodes. In this regard, a surface-functionalized and pore-forming strategy through a facile CO 2 thermal etching route was rationally adopted to engineer negligible oxygenated functionalities on commercial carbon for boosting the sodium storage process. Benefitted from the abundant ionic/electronic pathways and more active reaction sites in the microporous structure with noticeable pseudocapacitive behaviors, the functionalized porous carbon could achieve a highly reversible capacity of 505 mA h g -1 at 50 mA g -1 , an excellent rate performance of 181 mA h g -1 at 16,000 mA g -1 , and an exceptional rate cycle stability of 176 mA h g -1 at 3200 mA g -1 over 1000 cycles. These outstanding electrochemical properties should be ascribed to a synergistic mechanism, fully utilizing the graphitic and amorphous structures for synchronous intercalations of sodium ions and solvated sodium ion compounds, respectively. Finally, the controllable generation and evolution of a robust but thin solid electrolyte interphase film with the emergence of obvious capacitive reactions on the defective surface, favoring the rapid migration of sodium ions and solvated species, also contribute to a remarkable electrochemical performance of this porous carbon black.

25 ENERGY STORAGE↗
DOE OSTI2022

Quantum embedding theories to simulate condensed systems on quantum computers.

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

Vorwerk, Christian↗
DOE OSTI2021

Cation Dynamics in Hybrid Halide Perovskites

Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally distinct from traditional compound semiconductors composed of tetrahedrally coordinated elements with an average valence electron count of silicon. The additional dynamic degrees of freedom of hybrid halide perovskites underlie many of their potentially transformative physical properties. Neutron scattering and spectroscopy studies of the atomic dynamics of these materials have yielded significant insights into their functional properties. Specifically, inelastic neutron scattering has been used to elucidate the phonon band structure, and quasi-elastic neutron scattering has revealed the nature of the uncorrelated dynamics pertaining to molecular reorientations. Understanding the dynamics of these complex semiconductors has elucidated the temperature-dependent phase stability and origins of defect-tolerant electronic transport from the highly polarizable dielectric response. Furthermore, the dynamic degrees of freedom of the hybrid perovskites provide additional opportunities for application engineering and innovation.

Materials Science↗
DOE OSTI2022

On the Counter‐intuitive Heterogeneous Electron Transfer Barrier Properties of Alkanethiolate Monolayers on Gold: Smooth versus Rough Surfaces

Abstract Alkanethiolate monolayers formed on rough gold surfaces can, somewhat surprisingly, act as stronger barriers to heterogeneous electron transfer than those on smooth gold surfaces. This paper presents a possible explanation for this observation by constructing simple geometric models of a “rough” and “smooth” gold surface to examine how microscopic roughness differences can affect the nucleation/growth of the adlayer and size/density of structural defects. Expectedly, the number of defects predicted for adlayers formed on smooth gold is lower than any of those for rough gold. The counter‐intuitive result is that the sizes of a small portion of the defects in the adlayer on the smooth surface are larger than any of those found on the rough surface. The potential implications of these results are discussed.

Chemistry↗
DOE OSTI2022

Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope

From neutron user principal investigator: We kindly request the public release of three neutron imaging datasets through ONCat. All datasets were collected from two forensic specimens, B12W and M8N, sectioned from zinc-filled steel-wire sockets recovered from the collapsed Arecibo Telescope. The dataset titled “Neutron radiographs of B12W and M8N socket sections of the Arecibo telescope” contains normalized two-dimensional (2D) neutron radiographs of the specimens, showing the geometry and spatial distribution of the steel wires embedded within the zinc matrix, as well as internal features such as voids and cracks. The dataset titled “Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope” contains normalized 2D neutron projection images acquired over a range of specimen rotation angles for one selected region of each specimen. These projection images were used to reconstruct three-dimensional (3D) tomographic volumes that reveal the embedded-wire geometry and internal defects. The dataset titled “Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope” contains six time-of-flight (TOF) neutron imaging datasets, three from each specimen, acquired at regions of interest selected based on the radiographs. The spatially resolved 2D TOF images show the zinc matrix and embedded steel wires, and the wavelength-dependent neutron transmission data were used to characterize crystallographic texture within the zinc. All components and their condition are in the public domain as they are the property of the National Science Foundation (NSF). The neutron imaging data, part geometries, and detailed forensic information have been widely published in the Arecibo Telescope Collapse Forensic Report by Thornton Tomasetti Engineers and others (NASA report and NASEM report).

Bilheux, Hassina↗
DOE OSTI2020

From Defects to Degradation: A Mechanistic Understanding of Degradation in Perovskite Solar Cell Devices and Modules

Metal halide perovskite solar cells (PSCs) have risen in efficiency from just 3.81% in 2009 to over 25.2% today. While metal halide perovskites have excelled in efficiency, advances in stability are significantly more complex and have progressed more slowly. The advance of efficiency, which is readily measured, over stability, which can require literally thousands of hours to demonstrate, is to be expected given the rapid rate of innovation in the field. In the face of changing absorber composition, synthetic approaches, and device stack components it is necessary to understand basic material properties to rationalize how to enable stability in devices. In this article the aim is to present an in-depth review of the current understanding of metal halide perovskite devices and module stability by focusing on what is known retarding intrinsic and extrinsic degradation mechanisms at the material, device, and module level. Once these considerations are presented the discussion then moves to connecting different degradation mechanisms to stresses anticipated in operation and how they can impact efficiency of cells and ultimately modules over time.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Doping of Cr in Graphene Using Electron Beam Manipulation for Functional Defect Engineering

Chromium atoms in graphene have been proposed to exhibit magnetic moments and spin-selective conducting states depending on the local bonding geometry within the graphene structure, which could lead to interesting applications in spintronics. Despite this interest, there are few direct experimental reports of Cr dopants in graphene even though it is theorized to be stable. Here, we demonstrate the introduction of single Cr dopant atoms into the graphene lattice and onto graphene edges through the controlled use of a focused electron beam in a scanning transmission electron microscope. Here, we show local control of doping locations, and when coupled with targeted in situ milling during scanning of the e-beam, these strategies demonstrate an important component of the fabrication of tailored nanostructured devices in the electron microscope. The approach is validated with first-principles calculations to understand synthesis pathways during fabrication and reveal the energetics and local properties of Cr atoms embedded in graphene; for example, Cr doping can convert graphene into a magnetic and semiconducting material, which suggests Cr-doped graphene can be used as a building block for potential electronic devices and a means to construct them.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rapid Crystallization of Zeolites with Controllable Defects: Disentangling Fluoride Concentration and pH Using NH 4 F

Zeolite synthesis is typically conducted either under basic conditions or in neutral fluoride media using hydrofluoric acid (HF). While basic (OH − ) conditions generally result in faster zeolite crystallization, they can also increase the likelihood of framework defects and crystal intergrowths. In contrast, synthesis in neutral fluoride media tends to produce fewer defects because fluoride balances positive charges from structure-directing agents. However, this method often requires significantly longer crystallization times and involves the handling of dangerous HF. In the present study, we pursue the best of both synthesis conditions, rapid syntheses with controllable defect concentrations, by disentangling of mineralizing agent and chargebalancing agent using ammonium fluoride (NH 4 F) as an alternative to HF. We have investigated the use of NH 4 F in the syntheses of siliceous and aluminum-containing zeolite A (LTA, small pore), ZSM-5 (MFI, medium pore), and siliceous Beta(*BEA, large pore). The crystallization times of all four zeolites decreased substantially with an increasing NH 4 F concentration. Crystallization times were reduced from 24 to 4 h (Si-LTA), 96 to 36 h (Al-LTA), 240 to 6 h (ZSM-5), and 24 to 3 h (Si-*BEA). Additionally, increasing the NH 4 F concentration in the synthesis mixtures decreases the defect densities of siliceous zeolites. Raman spectroscopy, along with 29 Si MAS NMR, 19 F MAS NMR, 13 C MAS NMR, and fluorine elemental analysis of Si-LTA samples confirms that the reduction in charged defects (Si−O − ) is due to the higher incorporation of F − within the double four-membered ring (D4R) present in the LTA samples. We show that the accelerated crystallization is due to the role of F − in enhancing the silica mineralization rate (formation of silicon hexafluoride species) and stabilizing D4Rs under basic conditions. As a result, combining basic and fluoride-mediated synthesis could therefore be advantageous for faster zeolite production and improved control over structural properties for a wide variety of zeolite structures.

Anions↗