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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Solution Processed Ternary Tin (II) Alloy as Hole–Transport Layer of Sn–Pb Perovskite Solar Cells for Enhanced Efficiency and Stability

Tin-lead (Sn-Pb) narrow bandgap (NBG) perovskites show great potential in both single-junction and all-perovskite tandem solar cells. Sn-Pb perovskite solar cells (PSCs) are still limited by low charge collection efficiency and poor stability. Here, we report a ternary Sn (II) alloy of SnOCl as the hole-transport material (HTM) with a work function of 4.95 eV for Sn-Pb PSCs. The solution processed SnOCl layer has a texture structure which not only reduces the optical loss of the devices but also changes grain growth of Sn-Pb perovskites and boosts the carrier diffusion length to 3.63 μm. The formation of small perovskite grains at the HTM/perovskite interface is suppressed. These result in an almost constant internal quantum efficiency of 96 ± 2% across the absorption spectrum of Sn-Pb perovskites. The SnOCl HTM significantly enhances the stability of Sn-Pb PSCs with 87% of its initial efficiency retained after 1-sun illumination for 1,200 h, and keep 85% efficiency under 85°C thermal stress for 1,500 h. Furthermore, the hybrid HTM further improve the stabilized efficiencies of single-function Sn-Pb PSCs and all-perovskite tandem solar cells to 23.2% and 25.9%, respectively. This discovery opens an avenue to the multi-component metal alloys as HTM in PSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In‐Operando Spatiotemporal Imaging of Coupled Film‐Substrate Elastodynamics During an Insulator‐to‐Metal Transition

Abstract The drive toward non‐von Neumann device architectures has led to an intense focus on insulator‐to‐metal (IMT) and the converse metal‐to‐insulator (MIT) transitions. Studies of electric field‐driven IMT in the prototypical VO 2 thin‐film channel devices are largely focused on the electrical and elastic responses of the films, but the response of the corresponding TiO 2 substrate is often overlooked, since it is nominally expected to be electrically passive and elastically rigid. Here, in‐operando spatiotemporal imaging of the coupled elastodynamics using X‐ray diffraction microscopy of a VO 2 film channel device on TiO 2 substrate reveals two new surprises. First, the film channel bulges during the IMT, the opposite of the expected shrinking in the film undergoing IMT. Second, a microns thick proximal layer in the substrate also coherently bulges accompanying the IMT in the film, which is completely unexpected. Phase‐field simulations of coupled IMT, oxygen vacancy electronic dynamics, and electronic carrier diffusion incorporating thermal and strain effects suggest that the observed elastodynamics can be explained by the known naturally occurring oxygen vacancies that rapidly ionize (and deionize) in concert with the IMT (MIT). Fast electrical‐triggering of the IMT via ionizing defects and an active “IMT‐like” substrate layer are critical aspects to consider in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development and Prospects of Halide Perovskite Single Crystal Films

Halide perovskite single crystal (HPSC) films have demonstrated extraordinary performance in solar cells, photodetectors, and lighting applications, owing to the high carrier mobility, long carrier diffusion length, tunable bandgap, and large light absorption coefficients of these materials. Here, the recent development of the major HPSC thin films is reviewed systematically, including MAPbI 3 , α-FAPbI 3 , MAPbBr 3 , CsPbBr 3 , with special emphasis on different classes of fabrication methods and thin-film characteristics. So finally, the conclusion and prospects in this field are discussed in detail. It is anticipated that the HPSC thin films will lead to a compelling future for the rising electronic applications.

MAPbI3↗
DOE OSTI2024

As‐Doped Polycrystalline CdSeTe: Localized Defects, Carrier Mobility and Lifetimes, and Impact on High‐Efficiency Solar Cells

Abstract The efficiency potential for single‐junction photovoltaics (PV) is described by the detailed balance model, which requires the elimination of nonradiative recombination and perfect minority carrier collection. Improvements in GaAs, Si, and perovskite PV follow this model. It might be more complex for CdTe, a leading thin‐film PV technology. While lifetime, passivation, and doping goals for 25% efficient CdTe solar cells are largely reached, voltage is ≈20% below the detailed balance limit. Why is that? In Se‐alloyed CdSe x Te 1‐x (Se is required for >20% efficiency) additional losses can occur due to electrostatic and bandgap fluctuations and due to electronic trap states. To understand mechanisms limiting CdSeTe solar cell performance and to suggest improvements, carrier dynamics, and transport in CdSe x Te 1‐x with variation in Se composition and as doping is analyzed. It is shown that trapping, likely due to anion‐site defects and their complexes, is correlated with low charge carrier mobility of 0.1–0.6 cm 2 (Vs) −1 . Even with 1000 ns charge carrier lifetimes, carrier diffusion length is less than the absorber thickness, reducing efficiency to ≈23%. Device simulations are used to analyze the performance of CdSe x Te 1‐x solar cells; thermodynamic models are not sufficient for absorbers with electronic disorder and trapping.

14 SOLAR ENERGY↗
DOE OSTI2021

High-efficiency perovskite photovoltaic modules achieved via cesium doping

Perovskite solar modules have been attracting increasing attention due to their market potential, yet publications concerned with theintrinsic scale-up potential of different perovskite compositions remain relatively scarce. On the other hand, while great success is being made towards improving the power conversion efficiency (PCE) of perovskite solar cells (PSCs) by cesium cation (Cs + ) doping of the perovskite, more attention is being paid to the perovskite phase stabilization effect of Cs + doping, and less to other properties that are critical to understand and futher improve the PSC's. In this work, moderately-Cs-doped MAPbI 3 was employed as a model perovskite material in order to exclude the phase stabilization effect. Our systematic study revealed the influence of Cs + in organic-inorganic hybrid perovskites on the crystal structure, crystallization process, trap state density, band structure and charge (i.e., ions or photo-carriers) transport. Markedly, it has been observed that Cs + doping can greatly increase the carrier diffusion length in the perovskite films, thus improving the potential to scale-up PSC's.The PCE of small area devices (0.09 cm 2 ) was increased to 21.72% from 19.73%, with decreased hysteresis behavior and increased operational stability (T85 = 1000 h) after Cs + doped, where T85 refers to the retention of 85% of the initial PCE. Moreover, a PCE of 21.08% was obtained for a Cs + -containing perovskite module with an active area > 30 cm 2 , which demonstrates a better "reproducibility" than the reference sample (MAPbI3-based perovskite modules, PCE = 18.26%).

14 SOLAR ENERGY↗
DOE OSTI2022

Ultra-selective membrane composed of charge-stabilized fixed carrier and amino acid-based ionic liquid mobile carrier for highly efficient carbon capture

Membrane technology has been extensively studied for CO 2 capture applications, especially for flue gas sources. In the past decades, facilitated transport membranes (FTMs) have made breakthroughs overcoming the permeance-selectivity trade-off upper bound restricting traditional CO 2 separation membranes, but are still facing challenges towards practical applications, including limited performance, such as insufficient CO 2 /N 2 selectivity to achieve 95 % CO 2 dry-base purity by one step separation, and long-term stability. Herein, we designed and fabricated a novel FTM structure containing an ionic liquid (1-ethyl-3-methylimidazolium aminoacetate, [Emim][Gly]) as mobile CO 2 -carrier and a polymeric amine (polyethyleneimine, PEI) as fixed CO 2 -carrier. In this study, the fixed carrier is confined within a carbon nanotube (CNT) framework of 230 nm thickness via electrostatic forces adjusted by a polyelectrolyte (polystyrene sulfonate, PSS), while the mobile carrier diffuses freely within the CNT framework. After optimization of the membrane recipe and spray-coating fabrication procedure, following our previous work, the resulting CNT-PSS-PEI ~ IL membranes demonstrated an ultra-high CO 2 /N 2 selectivity up to 1,000 with CO 2 permeance up to 2,400 GPU (Gas Permeation Unit, 1 GPU = 3.348 × 10 -10 mol·s -1 ·m -2 ·Pa -1 ) under vacuum operation condition. Furthermore, one 100-cm 2 flat sheet membrane sample was prepared and exhibited one-stage CO 2 enrichment from 15 % to 95 % purity (dry-base) for the first time amongst all reported CO 2 separation membranes. The membrane retained a stable performance over 50-h operation period under vacuum condition. The extraordinary CO 2 separation performance illustrates the great potential of the CNT-PSS-PEI ~ IL membranes for flue gas carbon capture application.

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

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy

Transient extreme ultraviolet (XUV) spectroscopy is becoming a valuable tool for characterizing solar energy materials because it can separate photoexcited electron and hole dynamics with element specificity. We use surface-sensitive femtosecond XUV reflection spectroscopy to separately measure photoexcited electron, hole, and band gap dynamics of ZnTe, a promising photocathode for CO 2 reduction. We develop an ab initio theoretical framework based on density functional theory and the Bethe-Salpeter equation to robustly assign the complex transient XUV spectra to the material's electronic states. Applying this framework, we identify the relaxation pathways and quantify their time scales in photoexcited ZnTe, including subpicosecond hot electron and hole thermalization, surface carrier diffusion, ultrafast band gap renormalization, and evidence of acoustic phonon oscillations.

14 SOLAR ENERGY↗
DOE OSTI2020

Cadmium Selective Etching in CdTe Solar Cells Produces Detrimental Narrow-Gap Te in Grain Boundaries

Recent advances in design and processing technology have made possible commercialization of polycrystalline (px)-CdTe as a photovoltaic absorber. Grain boundaries (GBs) are the most prominent structural defects in these devices and undergo significant changes during device fabrication. However, the effects of device fabrication processes on these GBs are not entirely understood. Prevailing models of GBs in thin-film photovoltaics consider individual GBs to have homogeneous properties in their area. Here, using an aberration-corrected scanning transmission electron microscope (STEM)-based low-loss and core-loss electron energy-loss spectroscopy (EELS), we show that back-surface etching of CdTe leads to inhomogeneity within individual grain boundaries. We observe that etching the back surface leads to the conversion of a region of GBs from CdTe to an elemental Te, which has an only 0.33 eV band gap, as deep as 1 μm from the back surface. The presence of elemental Te in GBs this deep into the absorber layer will increase recombination in the absorber layer and limit the extractable open-circuit voltage, thus reducing device efficiency. However, additive methods for back contact formation such as deposition of Te, ZnTe, or other materials preserve the CdTe stoichiometry of the GBs. Thus, especially for the next generations of CdTe-based cells having longer minority carrier diffusion length and/or thinner absorber layers, additive back contacting methods are superior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Role of Metal-Semiconductor Interface in Hybrid Perovskite Devices for High-Performance Radiation Photon Counting

Halide perovskites are promising optoelectronic semiconductors. For applications in solid-state detectors that operate in low photon flux counting mode, blocking interfaces are essential to minimize the dark current noise. Here, we investigate the interface between methylammonium lead tri-iodide (MAPbI 3 ) single crystals and commonly used high and low work function metals to achieve photon counting capabilities in a solid-state detector. Using scanning photocurrent microscopy, we observe a large Schottky barrier at the MAPbI 3 /Pb interface, which efficiently blocks dark current. Moreover, the shape of the photocurrent profile indicates that the MAPbI 3 single-crystal surface has a deep fermi level close to that of Au. Rationalized by first-principle calculations, we attribute this observation to the defects due to excess iodine on the surface underpinning emergence of deep band-edge states. The photocurrent decay profile yields a charge carrier diffusion length of 10–25 μm. Using this knowledge, we demonstrate a single-crystal MAPbI 3 detector that can count single γ-ray photons by producing sharp electrical pulses with a fast rise time of <2 μs. Overall, our study indicates that the interface plays a crucial role in solid-state detectors operating in photon counting mode.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gate-Tunable Short-Wave Infrared Polycrystalline GeSn Phototransistors on Noncrystalline Substrates

GeSn is a group-IV alloy with immense potential to advance microelectronics technology due to its intrinsic compatibility with existing Si CMOS processes. With a sufficiently high Sn composition, GeSn is classified as a direct bandgap semiconductor. Polycrystalline GeSn holds several additional advantages, including its significantly lower synthesis cost compared to its epitaxial counterpart, as well as the versatility to grow these films on a variety of substrates. Here, in this work, we present a polycrystalline thin-film GeSn phototransistor on a fused silica substrate with a Sn composition of ~10%, showing a photoresponse in the short-wave infrared wavelength range, critical for emerging sensing applications. This device shows a gate-tunable response, with responsivities approaching up to 1.7 mA/W with only a 30 nm-thick GeSn layer. Furthermore, phototransistors offer additional adaptability through gating, which allows for the reduction of dark current. This not only enhances the signal-to-noise ratio but also offers more flexible integration with various image sensor readout implementations using different substrates. The specific detectivity of this phototransistor is within an order of magnitude of those of previously reported GeSn photodetectors grown by molecular beam epitaxy and chemical vapor deposition, even though the absorber is 3 to 20× thinner while the electrode spacing for photocarrier transport is approximately 15× longer than the carrier diffusion length in this work, showing great potential benefits of extending similar device structures to epitaxial GeSn layers. As these GeSn phototransistors utilize a noncrystalline substrate, our work establishes a fundamentally more versatile path toward monolithically integrated GeSn-based photodetectors for next-generation multimodal sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Forecasting the Decay of Hybrid Perovskite Performance Using Optical Transmittance or Reflected Dark-Field Imaging

The practicality and economic viability of hybrid perovskite solar cells hinge on their operational lifetime, and methods for forecasting the performance of perovskites under different operational stresses are urgently needed. Here, we explore the evolution of material-level optoelectronic properties as MAPbI 3 degrades and discover universal behaviors where the carrier diffusion length (L D ) decays before quasi-Fermi-level splitting (ΔE F ), regardless of the specific stress protocol (oxygen, humidity, thermal stress, or a combination). We employ a machine learning greedy feature selection model that uses initially measured properties to predict the time it takes L D to decrease to 85% of its initial value with a prediction accuracy of 12.8%. This model reveals a strong correlation between the initial rate of transmittance change and the time until loss of transport. We translate this material-level finding to photovoltaic device-level forecasting by demonstrating that the rate of change of transmittance is equivalent to the rate of change of the spatial standard deviation of dark-field image intensity (i.e., scattered light intensity) collected in reflection mode (and thus applicable to devices with opaque contacts). Furthermore, this work demonstrates that transmittance and scattering methods are highly effective for accelerated material (and device) stability evaluation and forecasting.

14 SOLAR ENERGY↗
DOE OSTI2023

Defects of perovskite semiconductor CsPbBr3 investigated via photoluminescence and thermally stimulated current spectroscopies

Halide perovskites are essential materials for hard radiation detectors at ambient temperature. To improve detector performance, charge transport must be investigated and optimized. Using photoluminescence (PL) and thermally stimulated current (TSC) spectroscopies, we investigate photogenerated charge carriers in Bridgman-grown CsPbBr3 single crystals to understand the nature of charge transport. PL spectroscopy of these halide perovskites revealed the presence of strong emission bands at the band edge, which were attributed to free or bound excitons. It is shown that a wide broadening of the excitonic linewidth in these halide perovskites arises from strong exciton–phonon coupling, which is substantially dominated by longitudinal optical phonons via Fröhlich interaction. An additional contribution due to the presence of ionized impurities was also observed. Crystals with a detectable sensitivity to high-energy gamma radiation are characterized by a higher intensity and a narrower linewidth of the principal PL peak at 2.326 eV. Defect states beyond 2.214 eV have a negative impact on detector sensitivity to high-energy gamma radiation. TSC spectroscopy reveals an array of trap levels spanning 0.15–0.70 eV, attributed to intrinsic point defects and multiple extrinsic defects involving dopants or impurities. Defects identified included Cs and Br vacancies, as well as Pb interstitials with concentrations in the 1011–1016 cm−3 range. Understanding how the synthesis process impacts the types and concentrations of the defects present is currently under investigation. Elimination or suppression of the defect/trap states should result in halide perovskite materials with longer carrier diffusion lengths and improved detector characteristics.

Physics↗
DOE OSTI2025

Efficiency cliff in scaling InGaN light-emitting diodes down to submicron

The top-down submicron fabrication of blue-emitting light-emitting diodes on Qromis Substrate Technology substrates is reported. Light-emitting diodes with mesa sizes as small as 250 × 250 nm 2 show ideal forward voltage and low leakage current density. It is observed that sidewall treatment and passivation methods used in micro-light-emitting diodes (2–20 μ m) do not lead to the same level of sidewall recombination suppression for submicron ones (< 1 μ m), as evidenced by a ∼70% decrease in peak external quantum efficiencies when mesa sizes are scaled from 2 μ m down to 250 nm. This is attributed to the lateral carrier diffusion being comparable to the mesa size, regardless of the sidewall passivation and recovery. The results call for rethinking the impact of sidewalls in emerging top-down fabricated (sub)micrometer-light-emitting diodes.

42 ENGINEERING↗
DOE OSTI2023

Recent advances of two-dimensional material additives in hybrid perovskite solar cells

Perovskite solar cells (PSCs) have become one of the state-of-the-art photovoltaic technologies due to their facile solution-based fabrication processes combined with extremely high photovoltaic performance originating from excellent optoelectronic properties such as strong light absorption, high charge mobility, long free charge carrier diffusion length, and tunable direct bandgap. However, the poor intrinsic stability of hybrid perovskites under environmental stresses including light, heat, and moisture, which is often associated with high defect density in the perovskite, has limited the large-scale commercialization and deployment of PSCs. The use of process additives, which can be included in various subcomponent layers in the PSC, has been identified as one of the effective approaches that can address these issues and improve the photovoltaic performance. Among various additives that have been explored, two-dimensional (2D) materials have emerged recently due to their unique structures and properties that can enhance the photovoltaic performance and device stability by improving perovskite crystallization, defect passivation, and charge transport. In this work, we provide a review of the recent progresses in 2D material additives for improving the PSC performance based on key representative 2D material systems, including graphene and its derivatives, transitional metal dichalcogenides, and black phosphorous, providing a useful guideline for further exploiting unique nanomaterial additives for more efficient and stable PSCs in the near future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

High power density soft x-ray GaAs photodiodes with tailored spectral response

GaAs photodiode arrays have been designed for non-destructive monitoring of x-ray beam position in soft coherent beamline front ends in synchrotron light sources. A shallow p-on-n junction was employed to reduce the device photocurrent density to optimize the operation with beam power densities up to 20 W mm -2 , mainly coming from hard x-rays. With this approach, the photocurrent is primarily defined by the excess carriers generated by low-energy x-ray photons absorbed near the detector surface. The p–n junction structures were grown by molecular beam epitaxy and processed into 64-element linear photodiode arrays. The devices were characterized first in the visible range with a high-power Ar-ion laser and then tested in the soft and hard x-ray regions up to 10 keV at two beamlines of the National Synchrotron Light Source II. The responsivity was measured to be 0.16 A W -1 at 0.7 keV and 0.05 A W -1 at 6 keV in agreement with modeling. At higher x-ray energies the measured responsivity was lower than predicted in the framework of the carrier diffusion model; a possible explanation is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Direct Observation of Coherent Longitudinal and Shear Acoustic Phonons in TaAs Using Ultrafast X-Ray Diffraction

Here, using femtosecond time-resolved x-ray diffraction, we investigated optically excited coherent acoustic phonons in the Weyl semimetal TaAs. The low symmetry of the (112) surface probed in our experiment enables the simultaneous excitation of longitudinal and shear acoustic modes, whose dispersion closely matches our simulations. We observed an asymmetry in the spectral line shape of the longitudinal mode that is notably absent from the shear mode, suggesting a time-dependent frequency chirp that is likely driven by photoinduced carrier diffusion. We argue on the basis of symmetry that these acoustic deformations can transiently alter the electronic structure near the Weyl points and support this with model calculations. Our study underscores the benefit of using off-axis crystal orientations when optically exciting acoustic deformations in topological semimetals, allowing one to transiently change their crystal and electronic structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗