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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Atomic‐Scale Mechanisms of Nucleation and Stabilization in CuCrO 2 and CuFeO 2 Delafossite Thin Films on Al 2 O 3

Abstract Delafossite thin films exhibit a range of intriguing physical properties derived from their layered structure, which consists of alternating noble metal ( A + ) and ( B O 2 − ) sublayers in an AB O 2 stoichiometry. The integration of these properties into functional devices requires the successful epitaxial growth of delafossites as thin films on appropriate substrates. Unfortunately, their unique lattice geometry complicates growth, as different delafossites display variable behavior on the same substrate, often unrelated to lattice mismatch. This suggests the presence of yet unidentified stabilization mechanisms that enable the selective growth of certain delafossites, allowing them to be grown either as films themselves or to be used as buffer layers for subsequent deposition. In this study, advanced scanning transmission electron microscopy (STEM) is employed to investigate the nucleation mechanisms governing the stable growth of Cu‐based delafossites on Al 2 O 3 , specifically CuCrO 2 and CuFeO 2 thin films synthesized via molecular‐beam epitaxy. These findings reveal that a combination of a misfit dislocation network at the interface and monolayer‐deep chemical intermixing effectively relieves lattice mismatch strain. This mechanism, which differs fundamentally from that observed in Pd‐based delafossites, provides key insights into the controlled epitaxy of delafossite materials.

Scheid, Anna [Max Planck Institute for Solid State↗
DOE OSTI2021

Strain-relaxed tetragonal MAPbI 3 results in efficient mesoporous solar cells

In mesoporous organo-halide perovskite solar cells, the coexistence of tetragonal phase and cubic phase in the perovskite layer is found to result in strained crystal structure at the mesoporous TiO 2 (mp-TiO 2 )/perovskite heterointerface. This results in structural defects pinholes, grain boundaries, and interfacial porosity which is detrimental towards photovoltaic performance and device stability. The strain at the interface originates from the lattice mismatch between the mp-TiO 2 nanoparticles (NPs) and perovskite. Here, a transformative approach is demonstrated to realize relaxed and high purity tetragonal phase MAPbI 3 (RP) near the mp-TiO 2 interface region. This approach involves inserting a ~2 nm lattice matched buffer layer of cubic CsPbBr 3 between mp-TiO 2 NPs and MAPbI 3 , which serves as a template for epitaxial growth for top MAPbI 3 . As a result, the solar cell with relaxed MAPbI3 shows a power conversion efficiency (PCE) of 22.12% with significantly enhanced environmental, light, and thermal stability.

14 SOLAR ENERGY↗
DOE OSTI2021

Materials for controlling the epitaxial growth of photoactive layers in photovoltaic devices

There is disclosed ultrathin film material templating layers that force the morphology of subsequently grown electrically active thin films have been found to increase the performance of small molecule organic photovoltaic (OPV) cells. There is disclosed electron-transporting material, such as hexaazatriphenylene-hexacarbonitrile (HAT-CN) can be used as a templating material that forces donor materials, such as copper phthalocyanine (CuPc) to assume a vertical-standing morphology when deposited onto its surface on an electrode, such as an indium tin oxide (ITO) electrode. It has been shown that for a device with HAT-CN as the templating buffer layer, the fill factor and short circuit current of CuPc:C60 OPVs were both improved compared with cells lacking the HAT-CN template. This is explained by the reduction of the series resistance due to the improved crystallinity of CuPc grown onto the ITO surface.

Forrest, Stephen R.↗
DOE OSTI2022

High Performance SOFCs with a Superior Stability for Reliable and Durable Power Systems

Next generation of fuel cells, electrolyzers, and batteries requires higher power, faster kinetics, and larger energy density, which necessitate the use of compositionally complex oxides to achieve multifunctionalities and activity. These compositionally complex oxides may change their phases and structures during an electrochemical process – a so-called “electrochemically driven phase transformation”. The origin for such a phase change has remained obscure. More importantly, there is a need to develop high performance solid oxide fuel cells with an enhanced stability. In this work, the La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) cathode surface is modified by infiltration of Pr 6 O 11 and the power density at 0.8V and 750 °C is improved by 21%. In addition, by replacing the traditional barrier layer Gd 0.2 Ce 0.8 O 1.9 with mixed conducting Pr 0.1 Gd 0.1 Ce 0.8 O 1.9 , the power density increases by 38%. The different mechanism of promotions was investigated by electrochemical impedance spectroscopy. The ohmic resistance is dramatically reduced by applying the PGCO interlayer, and the distribution of relaxation time was used to analyze the mechanism for which the polarization resistance was decreased attributing to the mixed conduction nature in PrO x . An increase of power density at 0.8 V of 0.358 W/cm 2 (71%) is achieved with the implementation of both surface modification and buffer layer engineering. An experimental study and a theoretical analysis were then carried out on phase evolution in praseodymium nickelates. Nickelate-based electrodes show up to 60× greater phase transformation during operation when compared to thermally annealed ones. Theoretical analysis suggests that the presence of a reduced oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is the origin for the phase change in an oxygen electrode. Guided by the theory, an addition of the electronic conduction in the interface layer leads to the significant suppression of phase change, while improving cell performance and performance stability. When an oxygen electrode is under polarization, the oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is lower than that of incoming oxidant. Under a high polarization, the environment at the aforementioned interface may lead to phase transformation of the oxygen electrode. The local oxygen partial pressure is determined by the transport properties at the interfaces. An addition of the electronic conduction in the interface layer, for instance using (Pr,Gd)-doped ceria to replace Gd-doped ceria, results in improved cell performance and performance stability, while the phase transformation is significantly suppressed. This work provides a fundamental understanding of the origin for phase transformation in oxygen electrodes during operation and use this knowledge to develop a high-performance electrode that exhibits improved performance stability.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Understanding Photovoltage Deficits in Electrochemically Grown Tin Sulfide (SnS) Thin-Film Photovoltaic Devices

Tin­(II) sulfide (SnS) is an earth-abundant semiconductor with a direct optical bandgap of ca. 1.1 eV, which makes it a promising absorber material for thin-film photovoltaic (PV) devices. However, existing devices have significant photovoltage deficits, which may be related to the anisotropic structure of the layered Herzenbergite SnS crystal structure. Here, we explore electrochemical deposition as a near room temperature path to oriented SnS crystal films on Mo and FTO substrates and employ vibrating Kelvin probe surface photovoltage (SPV) spectroscopy and J–V measurements to identify conversion losses in them. According to grazing-incidence X-ray diffraction and SEM, the SnS films consist of crystalline microplates with preferred orientation in the [111] and [001] directions. The bare SnS films produce only small and irreversible surface photovoltage signals, due charge trapping and recombination at the SnS surfaces, but addition of a CdS buffer layer lowers the charge recombination rate by 2 orders of magnitude and increases both the photovoltage and its reversibility due to the formation of a p-SnS/n-CdS junction. According to SPV, the FTO/SnS back interface (but not the Mo/SnS interface) forms a detrimental p–n junction that hinders hole transfer. Additional shunting through the relatively open microcrystal SnS layers and a lower conductivity of the FTO substrate explain the low power conversion efficiencies of the final devices (0.18 and 0.10% for the Mo and FTO substrates). Altogether, this work establishes a low-temperature path for the fabrication of crystalline SnS film-based solar cells and identifies the bottlenecks that limit high photoconversion efficiency.

deposition↗
NASA NTRS1981

Four- and five-layer silicon-clad dielectric waveguides

Computer modeling studies conducted on four-layer silicon-clad dielectric waveguides indicate that the attenuation (alpha) and mode index (beta/K) behave as exponentially damped sinusoids as the silicon thickness is increased. The observed effect can be explained quite simply as a periodic coupling between the guided modes of the lossless structure and the lossy modes supported by the high-refractive index silicon. The attenuation and mode index are significantly altered by conductivity changes in the silicon; an amplitude modulator and an intensity modulator were proposed using these results. Predicted high attenuations in the device may be reduced significantly with a silicon dioxide buffer layer between the semiconductor and the polystyrene guide. Experimental confirmation of the predicted characteristics is still necessary. A number of thin-silicon film waveguides have been RF sputtered but attenuation measurements to verify the damped oscillatory behavior are forthcoming. Conductivity variations of the silicon should demonstrate the modulation capabilities.

Mcwright, G.↗
DOE OSTI2015

Emission properties of InGaAs/GaAs heterostructures with quantum wells and dots after irradiation with neutrons

The effect of neutron radiation on the luminescence of InGaAs/GaAs heterostructures with quantum wells and quantum dots is studied. It is found that neutron radiation results both in the formation of defects and in the radiation-induced annealing of growth-related defects. Quantum dots are more stable to neutron radiation in comparison with quantum wells. It is shown that the layer of InGaAs/GaAs quantum dots located near the surface is less sensitive to irradiation with neutrons compared with a similar layer located in the bulk. In the first case, one can observe an increase in the photoluminescence and electroluminescence intensities after irradiation with neutrons, which is related to the effects of radiation-induced annealing. The pronounced effect of elastic strains in the InGaAs/GaAs quantum wells on the extent of quenching of the photoluminescence intensity upon irradiation with neutrons is revealed. In heterostructures with quantum wells, the effect of radiation-induced annealing manifests itself in a shift of the photoluminescence peak to longer wavelengths as a result of a decrease in elastic strains upon irradiation with neutrons. Doping of the GaAs buffer layer with silicon also reduces the value of this spectral shift.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Amorphous indium-gallium-zinc-oxide as electron transport layer in organic photodetectors

Amorphous indium-gallium-zinc-oxide (a-IGZO) is demonstrated as an electron transport layer (ETL) in a high-performance organic photodetector (OPD). Dark current in the range of 10 nA/cm{sup 2} at a bias voltage of −2 V and a high photoresponse in the visible spectrum were obtained in inverted OPDs with poly(3-hexylthiophene) and phenyl-C{sub 61}-butyric acid methyl ester active layer. The best results were obtained for the optimum a-IGZO thickness of 7.5 nm with specific detectivity of 3 × 10{sup 12} Jones at the wavelength of 550 nm. The performance of the best OPD devices using a-IGZO was shown to be comparable to state-of-the-art devices based on TiO{sub x} as ETL, with higher rectification achieved in reverse bias. Yield and reproducibility were also enhanced with a-IGZO, facilitating fabrication of large area OPDs. Furthermore, easier integration with IGZO-based readout backplanes can be envisioned, where the channel material can be used as photodiode buffer layer after additional treatment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A Two-Step Absorber Deposition Approach To Overcome Shunt Losses in Thin-Film Solar Cells: Using Tin Sulfide as a Proof-of-Concept Material System

As novel absorber materials are developed and screened for their photovoltaic (PV) properties, the challenge remains to reproducibly test promising candidates for high-performing PV devices. Many early-stage devices are prone to device shunting due to pinholes in the absorber layer, producing “false-negative” results. We demonstrate a device engineering solution toward a robust device architecture, using a two-step absorber deposition approach. We use tin sulfide (SnS) as a test absorber material. The SnS bulk is processed at high temperature (400 °C) to stimulate grain growth, followed by a much thinner, low-temperature (200 °C) absorber deposition. At a lower process temperature, the thin absorber overlayer contains significantly smaller, densely packed grains, which are likely to provide a continuous coating and fill pinholes in the underlying absorber bulk. We compare this two-step approach to the more standard approach of using a semi-insulating buffer layer directly on top of the annealed absorber bulk, and we demonstrate a more than 3.5× superior shunt resistance R sh with smaller standard error σ Rsh . Electron-beam-induced current (EBIC) measurements indicate a lower density of pinholes in the SnS absorber bulk when using the two-step absorber deposition approach. We correlate those findings to improvements in the device performance and device performance reproducibility.

14 SOLAR ENERGY↗
DOE OSTI2013

Atomic layer deposition of zinc sulfide with Zn(TMHD){sub 2}

The atomic layer deposition (ALD) of ZnS films with Zn(TMHD){sub 2} and in situ generated H{sub 2}S as precursors was investigated, over a temperature range of 150-375 Degree-Sign C. ALD behavior was confirmed by investigation of growth behavior and saturation curves. The properties of the films were studied with atomic force microscopy, scanning electron microscopy, energy-dispersive x-ray spectroscopy, ultraviolet-visible-infrared spectroscopy, and extended x-ray absorption fine structure. The results demonstrate a film that can penetrate a porous matrix, with a local Zn structure of bulk ZnS, and a band gap between 3.5 and 3.6 eV. The ZnS film was used as a buffer layer in nanostructured PbS quantum dot solar cell devices.

36 MATERIALS SCIENCE↗
NASA NTRS1995

The Physics of Turbulence in the Boundary Layer

The geometry of the velocity field in a numerically simulated incompressible turbulent boundary layer over a flat plate at Re theta=670 has been studied using the invariants of the velocity gradient tensor. These invariants are computed at every grid point in the flow and used to form the discriminant. Of primary interest are those regions in the flow where the discriminant is positive; regions where, according to the characteristic equation, the eigenvalues of the velocity gradient tensor are complex. An observer moving with a frame of reference which is attached to a fluid particle lying within such a region would see a local flow pattern of the type stable-focus-stretching or unstable-focus-compressing. When the flow is visualized this way, continuous, connected, large-scale structures are revealed that extend from the point just below the buffer layer out to the beginning of the wake region. These structures are aligned with the mean shear close to the wall and arch in the cross-stream direction away from the wall. In some cases the structures observed are very similar to to the hairpin eddy vision of boundary layer structure proposed by Theodorsen. That the structure of the flow is revealed more effectively by the discriminant rather than by the vorticity is important and adds support to recent observations of the discriminant in a channel flow simulation. Of particular importance is the fact that the procedure does not require the use of an arbitrary threshold in the discriminant. Further analysis using computer flow visualization shows a high degree of spatial correlation between regions of positive discriminant, extreme negative pressure fluctuations and large instantaneous values of Reynolds shear stress.

Kline, Stephen↗
DOE OSTI2016

Highly Transparent Compositionally Graded Buffers for New Metamorphic Multijunction Solar Cell Designs

The development of compositionally graded buffer layers (CGBs) with enhanced transparency would enable novel five and six junction solar cells, with efficiencies approaching 50% under high concentration. Here, we demonstrate highly transparent grades between the GaAs and InP lattice constants on both A- and B-miscut GaAs substrates, employing Al x GayIn 1-x-y As and highly Se-doped Burstein-Moss (BM) shifted Ga x In 1-x P. Transparency to >810 and >890 nm wavelengths is demonstrated with BM-shifted Ga x In 1-x P on B-miscut substrates and Al x GayIn 1-x-y As/Ga x In 1-x P(Se) combined grades on A-miscut substrates, respectively. 0.74 eV GaInAs solar cells grown on these transparent CGBs exhibit Woc = 0.41 V at mA/ cm 2 , performance comparable with the state-of-the-art Ga x In 1-x P grade employed in the four-junction-inverted metamorphic multijunction (IMM) cell. A GaAs/0.74cV GaInAs tandem cell was grown with a transparent BM-shifted Ga x In 1-x P CGB to verify the CGB performance in a multijunction device structure. Quantum efficiency measurements indicate that the CGB is completely transparent to photons below the GaAs bandedge, validating its use in 4-6 junction IMM devices with a single-graded buffer. Furthermore, this tandem represents a highly efficient two-junction band gap combination, achieving 29.6% ± 1.2% efficiency under the AM1.5 global spectrum, demonstrating how the additional transparency enables new device structures.

14 SOLAR ENERGY↗
DOE OSTI2026

Defect-Limited Carrier Lifetime in Epitaxially Strained Germanium-On-Silicon Heterostructures

Epitaxially strained germanium-on-silicon (Ge-on-Si) heterostructures are central to next-generation photonic and electronic devices, yet their performance remains strongly constrained by defect-limited carrier lifetimes. In this work, we investigate the impact of defects on the carrier lifetime in relaxed Ge-on-Si and strained Ge-on-Si heterostructures. High-resolution X-ray diffraction quantifies the strain-state in Ge and reveals signatures of strain relaxation due to lattice mismatch. Cross-sectional and plan-view transmission electron microscopy analyses enable direct visualization of interfacial defects and quantification of threading dislocation densities (TDDs) within the Ge layer. However, the presence of a dense misfit dislocation network obscures the threading dislocation signatures, preventing reliable TDD determination by plan-view transmission electron microscopy in strained-Ge (..epsilon..-Ge). To assess the defect density in this case, etch-pit density measurements were performed, providing an alternative means of quantifying the TDDs in the ..epsilon..-Ge layer. Carrier lifetime measurements by microwave-reflection photoconductive decay reveal a clear relationship with TDDs ranging from 5 x 103 cm-2 to 2 x 1010 cm-2, confirming Shockley-Read-Hall recombination as the limiting mechanism at lower defect densities, with TDD-dominated recombination at higher defect densities. The Ge-on-Si relaxed heterostructure exhibited lifetimes much lower (~12 ns) than the lattice-matched Ge on gallium arsenide (GaAs) (~158 ns) heterostructure. Introducing controlled tensile strain reduces defect formation, suppresses strain-relaxation pathways, and leads to measurable improvements in minority carrier lifetime from 12 ns to 171 ns. These results establish a direct relation between defect suppression and carrier recombination dynamics in both relaxed Ge-on-Si grown directly on Si and strained Ge-on-Si heterostructures incorporating compound-semiconductor buffer layers, offering a materials-driven pathway for engineering Ge with improved carrier lifetime for photonic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Oxygen-Free Atomic Layer Deposition of Indium Sulfide

Atomic layer deposition (ALD) of indium sulfide (In2S3) films was achieved using a newly synthesized indium precursor and hydrogen sulfide. We obtain dense and adherent thin films free from halide and oxygen impurities. Self-limiting half-reactions are demonstrated at temperatures up to 200°C, where oriented crystalline thin films are obtained without further annealing. Low temperature growth of 0.89 Å/cycle is observed at 150°C while higher growth temperatures gradually reduce the per-cycle growth rate. Rutherford backscattering spectroscopy (RBS) together with depth-profiling Auger electron spectroscopy (AES) reveal a S/In ratio of 1.5 with no detectable carbon, nitrogen, halogen, or oxygen impurities. The resistivity of thin films prior to air exposure decreases with increasing deposition temperature, reaching <1 ohm-cm for films deposited at 225°C. Hall measurements reveal n-type conductivity due to free electron concentrations up to 1018 cm-3 and mobilities of order 1 cm2/(V*s). The digital synthesis of In2S3 via ALD at temperatures up to 225°C may allow high quality thin films to be leveraged in optoelectronic devices including photovoltaic absorbers, buffer layers, and intermediate band materials.

Atomic layer deposition↗
DOE OSTI2015

Trap modulated photoresponse of InGaN/Si isotype heterojunction at zero-bias

n-n isotype heterojunction of InGaN and bare Si (111) was formed by plasma assisted molecular beam epitaxy without nitridation steps or buffer layers. High resolution X-ray diffraction studies were carried out to confirm the formation of epilayers on Si (111). X-ray rocking curves revealed the presence of large number of edge threading dislocations at the interface. Room temperature photoluminescence studies were carried out to confirm the bandgap and the presence of defects. Temperature dependent I-V measurements of Al/InGaN/Si (111)/Al taken in dark confirm the rectifying nature of the device. I-V characteristics under UV illumination, showed modest rectification and was operated at zero bias making it a self-powered device. A band diagram of the heterojunction is proposed to understand the transport mechanism for self-powered functioning of the device.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ferroelectric Self-Poling, Switching, and Monoclinic Domain Configuration in BiFeO 3 Thin Films

Self-poling of ferroelectric films, i.e., a preferred, uniform direction of the ferroelectric polarization in as-grown samples is often observed yet poorly understood despite its importance for device applications. The multiferroic perovskite BiFeO 3 , which crystallizes in two distinct structural polymorphs depending on applied epitaxial strain, is well known to exhibit self-poling. This study investigates the effect of self-poling on the monoclinic domain configuration and the switching properties of the two polymorphs of BiFeO 3 (R' and T') in thin films grown on LaAlO 3 substrates with slightly different La 0.3 Sr 0.7 MnO 3 buffer layers. Our study shows that the polarization state formed during the growth acts as “imprint” on the polarization and that switching the polarization away from this self-poled direction can only be done at the expense of the sample's monoclinic domain configuration. We observed reduction of the monoclinic domain size and found that it was largely reversible; hence, the domain size is restored when the polarization is switched back to its original orientation. This is a direct consequence of the growth taking place in the polar phase (below T c ). Finally, switching the polarization away from the preferred configuration, in which defects and domain patterns synergistically minimize the system's energy, leads to a domain state with smaller (and more highly strained and distorted) monoclinic domains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Freestanding BaTiO 3 ‐Au Vertically Aligned Nanocomposite toward Flexible Multi‐Sensing Platform

Abstract Flexible and wearable sensors show enormous potential for personalized healthcare devices by real‐time monitoring of an individual's health. Typically, a single functional material is selected for one sensor to sense a particular physical signal while multiple materials will be selected for multi‐mode sensing. Vertically aligned nanocomposites (VANs) have recently demonstrated various material combinations and novel coupled multifunctionalities that are hard to achieve in any single‐phase material alone, including multiphase multiferroics, magneto‐optic coupling, and strong magnetic and optical anisotropy. Integrating these novel VANs into wearable sensors shows enormous potential in multi‐mode sensing owing to their multifunctional nature. In this work, the transfer of VANs onto polydimethylsiloxane as a novel flexible chemical and pressure sensor is demonstrated. For this demonstration, the classical BaTiO 3 ‐Au VAN with combined plasmonic and piezoelectric properties is used to demonstrate a multi‐sensing mechanism. A thin water‐soluble buffer of Sr 3 Al 2 O 6 serves as a buffer layer for the epitaxial growth and transfer process. The electrical output based on the piezoelectric responses and identifying 4‐mercaptobenzoic acid by surface‐enhanced Raman spectroscopy reveal great potential for free‐standing VANs in a wearable multifunctional sensing platform.

Tsai, Benson Kunhung [School of Materials Engineer↗
DOE OSTI2019

Surface and Interface Properties in Thin‐Film Solar Cells: Using Soft X‐rays and Electrons to Unravel the Electronic and Chemical Structure

Abstract Thin‐film solar cells have great potential to overtake the currently dominant silicon‐based solar cell technologies in a strongly growing market. Such thin‐film devices consist of a multilayer structure, for which charge‐carrier transport across interfaces plays a crucial role in minimizing the associated recombination losses and achieving high solar conversion efficiencies. Further development can strongly profit from a high‐level characterization that gives a local, electronic, and chemical picture of the interface properties, which allows for an insight‐driven optimization. Herein, the authors' recent progress of applying a “toolbox” of high‐level laboratory‐ and synchrotron‐based electron and soft X‐ray spectroscopies to characterize the chemical and electronic properties of such applied interfaces is provided. With this toolbox in hand, the activities are paired with those of experts in thin‐film solar cell preparation at the cutting edge of current developments to obtain a deeper understanding of the recent improvements in the field, e.g., by studying the influence of so‐called “post‐deposition treatments”, as well as characterizing the properties of interfaces with alternative buffer layer materials that give superior efficiencies on large, module‐sized areas.

Weinhardt, Lothar↗