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Results for “interface defects”

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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Charge transfer and mobility enhancement at CdO/SnTe heterointerfaces

We report a study of the effects of charge transfer on electrical properties of CdO/SnTe heterostructures. A series of structures with variable SnTe thicknesses were deposited by RF magnetron sputtering. Because of an extreme type III band offset with the valence band edge of SnTe located at 1.5 eV above the conduction band edge of CdO, a large charge transfer is expected at the interface of the CdO/SnTe heterostructure. The electrical properties of the heterostructures are analyzed using a multilayer charge transport model. The analysis indicates a large 4-fold enhancement of the CdO electron mobility at the interface with SnTe. The mobility enhancement is attributed to reduction of the charge center scattering through neutralization of the donor-like defects responsible for the Fermi level pinning at the CdO/SnTe interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Height stabilization of GaSb/GaAs quantum dots by Al-rich capping

GaSb quantum dots (QDs) in a GaAs matrix are investigated with cross-sectional scanning tunneling microscopy (X-STM) and photoluminescence (PL). We observe that Al-rich capping materials prevent destabilization of the nanostructures during the capping stage of the molecular beam epitaxy (MBE) growth process and thus preserves the QD height. However, the strain induced by the absence of destabilization causes many structural defects to appear around the preserved QDs. These defects originate from misfit dislocations near the GaSb/GaAs interface and extend into the capping layer as stacking faults. The lack of a red shift in the QD PL suggests that the preserved dots do not contribute to the emission spectra. We suggest that a better control over the emission wavelength and an increase of the PL intensity is attainable by growing smaller QDs with an Al-rich overgrowth.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Photo‐/Thermal‐Responsive Field‐Effect Transistor upon Blending Polymeric Semiconductor with Hexaarylbiimidazole toward Photonically Programmable and Thermally Erasable Memory Device

Abstract It is shown that the semiconducting performance of field‐effect transistors (FETs) with PDPP4T (poly(diketopyrrolopyrrole‐quaterthiophene)) can be reversibly tuned by UV light irradiation and thermal heating after blending with the photochromic hexaarylbiimidazole compound ( p ‐NO 2 ‐HABI). A photo‐/thermal‐responsive FET with a blend thin film of PDPP4T and p ‐NO 2 ‐HABI is successfully fabricated. The transfer characteristics are altered significantly with current enhanced up to 10 6 ‐fold at V G = 0 V after UV light irradiation. However, further heating results in the recovery of the transfer curve. This approach can be extended to other semiconducting polymers such as P3HT (poly(3‐hexyl thiophene)), PBTTT (poly(2,5‐bis(3‐tetradecylthiophen‐2‐yl)thieno[3,2‐b] thiophene)) and PDPPDTT (poly(diketopyrrolopyrrole‐dithienothiophene)). It is hypothesized that TPIRs (2,4,5‐triphenylimidazolyl radicals) formed from p ‐NO 2 ‐HABI after UV light irradiation can interact with charge defects at the gate dielectric–semiconductor interface and those in the semiconducting layer to induce more hole carriers in the semiconducting channel. The application of the blend thin film of PDPP4T and p ‐NO 2 ‐HABI is further demonstrated to fabricate the photonically programmable and thermally erasable FET‐based nonvolatile memory devices that are advantageous in terms of i) high ON/OFF current ratio, ii) nondestructive reading at low electrical bias, and iii) reasonably highly stable ON‐state and OFF‐state.

Liu, Yidong↗
DOE OSTI2022

Panoramic Mapping of Phonon Transport from Ultrafast Electron Diffraction and Scientific Machine Learning

Abstract One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate frequency‐resolved phonon transport. Although recent advances in computation lead to frequency‐resolved information, it is hindered by unknown defects in bulk regions and at interfaces. Here, a framework that can uncover microscopic phonon transport information in heterostructures is presented, integrating state‐of‐the‐art ultrafast electron diffraction (UED) with advanced scientific machine learning (SciML). Taking advantage of the dual temporal and reciprocal‐space resolution in UED, and the ability of SciML to solve inverse problems involving coupled Boltzmann transport equations, the frequency‐dependent interfacial transmittance and frequency‐dependent relaxation times of the heterostructure from the diffraction patterns are reliably recovered. The framework is applied to experimental Au/Si UED data, and a transport pattern beyond the diffuse mismatch model is revealed, which further enables a direct reconstruction of real‐space, real‐time, frequency‐resolved phonon dynamics across the interface. The work provides a new pathway to probe interfacial phonon transport mechanisms with unprecedented details.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Molecularly Mixed Composite Membranes for Advanced Separation Processes

Porous organic cages (POCs) are individual soluble, porous molecules. Additionally, when fabricated into mixed-matrix membranes (MMMs), the soluble POC molecules have the potential to exhibit intimate molecular-level mixing with the polymer matrix. POCs have only recently been incorporated into mixed matrix membrane materials, but this process has not yet resulted in significant improvements of membrane performance. Now, vertex-functionalized amorphous scrambled porous organic cages (ASPOCs) have been utilized as membrane performance enhancers and the amorphous ASPOC mixtures are observed to distribute throughout the matrix without any indication of particle formation or agglomeration, creating unique, molecularly mixed composite membranes. Overall, the molecularly mixed composite membrane provide significant increases in both membrane permeability and selectivity, offering new avenues for creation of membranes with unique properties in industrially relevant separations.

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

Enhancing Crystallization in Hybrid Perovskite Solar Cells Using Thermally Conductive 2D Boron Nitride Nanosheet Additive

Controlling crystallization and grain growth is crucial for realizing highly efficient hybrid perovskite solar cells (PSCs). In this work, enhanced PSC photovoltaic performance and stability by accelerating perovskite crystallization and grain growth via 2D hexagonal boron nitride (hBN) nanosheet additives incorporated into the active perovskite layer are demonstrated. Specifically, in situ X-ray scattering and infrared thermal imaging during the perovskite annealing process revealed the highly thermally conductive hBN nanosheets promoted the phase conversion and grain growth in the perovskite layer by facilitating a more rapid and spatially uniform temperature rise within the perovskite film. Complementary structural, physicochemical, and electrical characterizations further showed that the hBN nanosheets formed a physical barrier at the perovskite grain boundaries and the interfaces with charge transport layers, passivating defects, and retarding ion migration. As a result, the power conversion efficiency of the PSC is improved from 17.4% to 19.8%, along with enhanced device stability, retaining ≈90% of the initial efficiency even after 500 h ambient air storage. Here, the results not only highlight 2D hBN as an effective additive for PSCs but also suggest enhanced thermal transport as one of the pathways for improved PSC performance by 2D material additives in general.

2D materials↗
DOE OSTI2015

Irradiation-induced formation of a spinel phase at the FeCr/MgO interface

Oxide dispersion strengthened ferritic/martensitic alloys have attracted significant attention for their potential uses in future nuclear reactors and storage vessels, as the metal/oxide interfaces act as stable high-strength sinks for point defects while also dispersing helium. Here, in order to unravel the evolution and interplay of interface structure and chemistry upon irradiation in these types of materials, an atomically sharp FeCr/MgO interface was synthesized at 500 °C and separately annealed and irradiated with Ni 3+ ions at 500 °C. After annealing, a slight enrichment of Cr atoms was observed at the interface, but no other structural changes were found. However, under irradiation, sufficient Cr diffuses across the interface into the MgO to form a Cr-enriched transition layer that contains spinel precipitates. First-principles calculations indicate that it is energetically favorable to incorporate Cr, but not Fe, substitutionally into MgO. Furthermore, our results indicate that irradiation can be used to form new phases and complexions at interfaces, which may have different radiation tolerance than the pristine structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In-situ transmission electron microscopy investigation on surface oxides thermal stability of niobium

Niobium is commonly used for superconducting quantum systems as readout resonators, capacitors, and interconnects. Structural defects at the Nb/Si and air/Nb interface may be a major source of two-level systems (TLS), which are detrimental to the device's coherence time. Thus, identifying and understanding the microscopic origin of possible TLS in Nb-based devices and their relationship to processing is key to superconducting qubit performance improvement. Here this work studied the structure and thermal stability of surface oxide on physical vapor deposited Nb films on Si wafers, using aberration-corrected (scanning) transmission electron microscopy and spectroscopy. Here, all Nb films exhibit columnar growth with strong [110] textures. After in-situ heating of the heterostructure at 360 °C inside the microscope, the initial amorphous niobium surface oxides decompose into face-centered cubic Nb nanograins in the amorphous Nb-O matrix, which may reduce microwave dissipation. Despite changes in the microstructure and chemistry of the niobium oxide surface layer due to heat treatment, the interface between the Nb and the surface oxide layer remains almost unchanged. Our comprehensive study of the Nb surface oxide decomposition mechanism may guide future superconducting qubit device optimization through interfacial scattering center and TLS minimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗
DOE OSTI2017

Identification and Analysis of Partial Shading Breakdown Sites in CuIn x Ga (1-x) Se 2 Modules

In this paper, CuIn x Ga (1-x) (CIGS) mini-modules are stressed under reverse bias, resembling partial shading conditions, to predict and characterize where failures occur. Partial shading can cause permanent damage in the form of 'wormlike' defects on thin-film modules due to thermal runaway. This results in module-scale power losses. We have used dark lock-in thermography (DLIT) to spatially observe localized heating when reverse-bias breakdown occurs on various CIGS mini-modules. For better understanding of how and where these defects originated and propagated, we have developed techniques where the current is limited during reverse-bias stressing. This allows for DLIT-based detection and detailed studying of the region where breakdown is initiated before thermal runaway leads to permanent damage. Statistics of breakdown sites using current-limited conditions has allowed for reasonable identification of the as-grown defects where permanent breakdown will likely originate. Scanning electron microscope results and wormlike defect analysis show that breakdown originates in defects such as small pits, craters, or cracks in the CIGS layer, and the wormlike defects propagate near the top CIGS interface.

14 SOLAR ENERGY↗
DOE OSTI2025

Radiation-induced vacancy injection in heterogeneous multiphase materials

Understanding the synergy between corrosion and defect dynamics is a key consideration in the development of advanced materials for extreme environments. Here, we reveal a surprising phenomenon for the transport of point defects induced by irradiation in a heterogeneous multiphase structure of a metal and an oxide, similar to that formed under metal corrosion that takes place in most environments. Despite the confinement of the produced damage within the oxide, vacancies were injected into the unirradiated metal and coarsened with dose. Furthermore, the results show that the nature of the oxide layer dictates the defect evolution in the metal layer. This work reveals an interesting mechanism for point defect interactions in multiphase materials, with broad implications in many fields, while also emphasizing the complex coupling between corrosion and irradiation. Corrosion leads to the formation of multiphase materials, while irradiation enhances diffusion within the heterogeneous phases, which can impact corrosion rates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High- Q Nanophotonic Resonators on Diamond Membranes using Templated Atomic Layer Deposition of TiO 2

Integrating solid-state quantum emitters with nanophotonic resonators is essential for efficient spin-photon interfacing and optical networking applications. While diamond color centers have proven to be excellent candidates for emerging quantum technologies, their integration with optical resonators remains challenging. Conventional approaches based on etching resonators into diamond often negatively impact color center performance and offer low device yield. In this work, we developed an integrated photonics platform based on templated atomic layer deposition of TiO 2 on diamond membranes. Our fabrication method yields high-performance nanophotonic devices while avoiding etching wavelength-scale features into diamond. Moreover, this technique generates highly reproducible optical resonances and can be iterated on individual diamond samples, a unique processing advantage. Our approach is suitable for a broad range of both wavelengths and substrates and can enable high-cooperativity interfacing between cavity photons and coherent defects in diamond or silicon carbide, rare earth ions, or other material systems.

42 ENGINEERING↗
DOE OSTI2025

Nanoscale Tracking of the High-Temperature Spin-State Transition in LaCoO 3

The high-temperature spin and electronic transitions in LaCoO 3 have recently been leveraged to create neuromorphic (brain-inspired) devices. While these devices have shown the potential for impactful functionality in next-generation computing systems, the nanoscale dynamics of the spin and electronic transitions that underlie their operation are not well understood. Inhomogeneities related to interfaces, electrode contacts, strain, and crystal defects can all affect device performance, making nanoscale characterization of the transitions essential for producing consistent and reliable devices. Here, we demonstrate the first nanoscale in situ measurement of the spin transition in LaCoO 3 at device-relevant temperatures (25–325 °C) over length scales of tens of nanometers using STEM-EELS. This measurement is enabled by an Al 2 O 3 coating, which prevents unwanted reduction of the LaCoO 3 specimen at high temperature and vacuum. The detailed understanding of LaCoO 3 transition dynamics enabled by such measurements will be crucial for optimizing LaCoO 3 -based neuromorphic devices and increasing reliability for real-world application.

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

Chemical order transitions within extended interfacial segregation zones in NbMoTaW

Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide insight into the interplay between these two phenomena. Hybrid Monte Carlo and molecular dynamics simulations are performed on columnar grain models to identify equilibrium grain boundary structures. Here our results reveal extended near-boundary segregation zones that are much larger than traditional segregation regions, which also exhibit chemical patterning that bridges the interfacial and grain interior regions. Furthermore, structural transitions pertaining to an A2-to-B2 transformation are observed within these extended segregation zones. Both grain size and temperature are found to significantly alter the widths of these regions. An analysis of chemical short-range order indicates that not all pairwise elemental interactions are affected by the presence of a grain boundary equally, as only a subset of elemental clustering types are more likely to reside near certain boundaries. The results emphasize the increased chemical complexity that is associated with near-boundary segregation zones and demonstrate the unique nature of interfacial segregation in complex concentrated alloys.

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

Sources of error and methods to improve accuracy in interface state density analysis using quasi-static capacitance–voltage measurements in wide bandgap semiconductors

Characterizing interface trap states in commercial wide bandgap devices using frequency-based measurements requires unconventionally high probing frequencies to account for both fast and slow traps associated with wide bandgap materials. The C - ψs technique has been suggested as a viable quasi-static method for determining the interface trap state densities in wide bandgap systems, but the results are shown to be susceptible to errors in the analysis procedure. Here this work explores the primary sources of errors present in the C - ψs technique using an analytical model that describes the apparent response for wide bandgap MOS capacitor devices. Measurement noise is shown to greatly impact the linear fitting routine of the 1/C$^{*2}_s$ vs Ψ s plot to calibrate the additive constant in the surface potential/gate voltage relationship, and an inexact knowledge of the oxide capacitance is also shown to impede interface trap state analysis near the band edge. In addition, a slight nonlinearity that is typically present throughout the 1/C$^{*2}_s$ vs Ψ s plot hinders the accurate estimation of interface trap densities, which is demonstrated for a fabricated n-SiC MOS capacitor device. Methods are suggested to improve quasi-static analysis, including a novel method to determine an approximate integration constant without relying on a linear fitting routine.

42 ENGINEERING↗
DOE OSTI2017

On the delta-type doping of GaAs-based heterostructures with manganese compounds

Heterostructures, which incorporate GaAs/InGaAs/GaAs quantum wells and are doped with spatially remote monatomic Mn layers, are formed on GaAs(001) substrate under conditions of multilayer buildup by the method of molecular-beam epitaxy. Combined studies of the obtained samples were performed by the method of secondary-ion mass spectrometry, by measurements of X-ray diffraction, and using a transmission electron microscope. The heterostructures under study with a doping impurity concentration amounting to 0.5 single layers are elastically stressed and demonstrate planar clearly defined interfaces without visible extended or point defects. A method for visualization of the distribution of the manganese concentration in the three-dimensional GaAs matrix in the vicinity of a quantum well is suggested. According to experimental results, there is a probability for manganese diffusion into the GaAs/InGaAs/GaAs quantum well when the critical thickness of the GaAs buffer layer is decreased to a value smaller than 3 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An Analysis of Limiting Cases for the Metal Oxide Film Growth Kinetics Using an Oxygen Defects Model Accounting for Transport and Interfacial Reactions

This work was motivated by the need to understand the passivation of metal surfaces to provide resistance against chemical degradation, given that corrosion is a major limiting factor in the operational lifetime of metals and their alloys. Here, a unified analysis for an oxide growth model was presented. The oxide growth model was consistent with the literature and accounted for the transport of oxygen defects through a growing oxide film, as well as the electrochemical reactions of oxygen defects at the metal/oxide and oxide/environment interfaces. A linear potential profile across the oxide film was assumed. The model was analyzed for different rate limiting steps in the physicochemical process and perturbation techniques were utilized when necessary. In conclusion, the investigation yielded the well-known linear, parabolic, logarithmic and integral rate laws and the conditions that led to these rate laws were discussed.

36 MATERIALS SCIENCE↗