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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Passivated Interfaces and Surface Recombination Velocities in Halide Perovskites

Surfaces and charge-extracting contacts remain major sources of non-radiative recombination loss; limiting the performance of perovskite PV compared to theoretical limits. We investigate mixed-cation mixed-halide perovskites and demonstrate that, with chemical surface passivation, they can achieve >4 μs minority carrier lifetimes, and >20% external PL quantum yields (PLQY), and nearly single-exponential decay kinetics. This high PLQY observed corresponds to ~97% of the Shockley-Queisser theoretical quasi-fermi level splitting, a first for MA-free mixed-cation mixed-halide compositions. The high PLQY and long PL lifetimes allow us to measure average surface recombination velocities (SRV) <10cm/s, with a champion low of ~1cm/s (a conservative estimate). We show how such improvements in SRV should lead to an absolute improvement in PCE of >4% even with the best of contact alignments. We investigate different MA-free high bandgap compositions, including bandgaps relevant for tandem applications (1.7-1.8eV), and demonstrate performance improvements across all these compositions with our surface passivation strategy. Lastly, using a combination of surface characterization techniques, we show Lewis base interactions of the passivating agent with the perovskite surfaces.

passivation↗
DOE OSTI2022

An immersed interface method for the 2D vorticity-velocity Navier-Stokes equations with multiple bodies

We present an immersed interface method for the vorticity-velocity form of the 2D Navier Stokes equations that directly addresses challenges posed by nonconvex immersed bodies, multiply connected domains, and the calculation of force distributions on immersed surfaces. The immersed interface method is re-interpreted as a polynomial extrapolation of flow quantities and boundary conditions into the immersed solid bodies, reducing computational cost and enabling simulations with nonconvex bodies that could not be discretized with previous immersed interface methods. In the flow, the vorticity transport equation is discretized using a conservative finite difference scheme and explicit Runge-Kutta time integration. The velocity reconstruction problem is transformed to a scalar Poisson equation that is discretized with conservative finite differences, and solved using an FFT-accelerated iterative algorithm. The use of conservative differencing throughout leads to exact enforcement of a discrete Kelvin's theorem, allowing for simulations with multiply connected domains and outflow boundaries that have challenged other immersed interface vortex methods. We also explore novel methods for recovering time-dependent pressure distributions on immersed bodies within a vorticity-based method and present a novel control volume formulation for recovering aerodynamic moments from only the vorticity and velocity fields. The method achieves second order spatial accuracy and third order temporal accuracy, and is validated on a variety of 2D flows in internal and free-space domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Physics-Informed Neural Networks for Heat Transfer Problems

Abstract Physics-informed neural networks (PINNs) have gained popularity across different engineering fields due to their effectiveness in solving realistic problems with noisy data and often partially missing physics. In PINNs, automatic differentiation is leveraged to evaluate differential operators without discretization errors, and a multitask learning problem is defined in order to simultaneously fit observed data while respecting the underlying governing laws of physics. Here, we present applications of PINNs to various prototype heat transfer problems, targeting in particular realistic conditions not readily tackled with traditional computational methods. To this end, we first consider forced and mixed convection with unknown thermal boundary conditions on the heated surfaces and aim to obtain the temperature and velocity fields everywhere in the domain, including the boundaries, given some sparse temperature measurements. We also consider the prototype Stefan problem for two-phase flow, aiming to infer the moving interface, the velocity and temperature fields everywhere as well as the different conductivities of a solid and a liquid phase, given a few temperature measurements inside the domain. Finally, we present some realistic industrial applications related to power electronics to highlight the practicality of PINNs as well as the effective use of neural networks in solving general heat transfer problems of industrial complexity. Taken together, the results presented herein demonstrate that PINNs not only can solve ill-posed problems, which are beyond the reach of traditional computational methods, but they can also bridge the gap between computational and experimental heat transfer.

Engineering↗
DOE OSTI2022

Large-Area (Ag,Cu)(In,Ga)Se 2 Thin-Film Solar Cells with Increased Bandgap and Reduced Voltage Losses Realized with Bulk Defect Reduction and Front-Grading of the Absorber Bandgap

The 1.24 eV bandgap, 18.8% power conversion efficiency Ag-alloyed chalcopyrite (Ag,Cu)(In,Ga)Se 2 (ACIGS) solar cells are characterized to relate voltage and efficiency improvements to electro-optical (EO) characteristics. Shockley-Read-Hall recombination center defect density, identified and characterized through deep level transient spectroscopy and time-resolved photoluminescence (TRPL), is reduced through potassium and copper treatment optimization. Concomitantly, longer minority carrier lifetimes are achieved, which increases open-circuit voltage (V OC ). Near-conduction band defects associated in earlier studies with light-induced current instability are also mitigated. Analysis of charge-carrier dynamics after single- and two-photon excitation is used to separate recombination at the front interface and in the absorber bulk. From TRPL decay simulations, the authors estimate ranges of key solar cell material characteristics: bulk carrier lifetime T bulk = 110-210 ns, charge-carrier mobility u = 110-160 cm 2 V -1 s -1 , and front interface recombination velocity S front = 700-1050 cm s -1 . This lowest-reported S front for ACIGS absorbers originates from the notched conduction band grading, which also makes the impact of the back interface recombination negligible. It is suggested in the results that solar cell performance enhancements can be made most readily with two distinct strategies: improving device architecture and reducing semiconductor defect densities. Using these approaches, power conversion efficiency in large-area solar cells is improved by 1.1% absolute.

14 SOLAR ENERGY↗
DOE OSTI2022

FSISPH: An SPH formulation for impacts between dissimilar materials

Here, we present an SPH formulation with several new features designed to better model the fully-compressible interaction of dissimilar materials. We developed the new method to simulate the atmospheric entry and break-up of small celestial bodies in planetary atmospheres. The formulation uses a unity-based, density-energy discretization of the hydrodynamic conservation laws with linear-corrected kernel gradients. To account for variations in compressibility, we use an HLLC approximate Riemann solver to adjust the velocity gradient at material interfaces. To handle large transverse velocity discontinuities, we introduce a simple slip interface model that limits the artificial viscosity at material interfaces. Diffusion is optionally applied through the velocity gradient and this allows the density and specific thermal energy to evolve in a manner more consistent with the first law of thermodynamics in comparison to other more direct diffusion schemes. We also introduce a material-local second-order artificial conduction scheme used to smooth the specific thermal energy field. Material damage fits neatly under this framework by treating the damage front as a material interface. The method has been implemented as a solver, FSISPH, within the code, Spheral++, and is publicly available on github. We test our new solver on a number of classic shock, mixing, and multi-material problem. The components we outline can significantly improve accuracy of SPH for problems with sharp contact discontinuities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantifying Bulk and Surface Recombination in CdTe Solar Cells Using Time-Resolved Terahertz Spectroscopy

Understanding the nature of recombination mechanisms is essential for higher power conversion efficiency in photovoltaic (PV) devices. Here we use a combination of time-resolved terahertz spectroscopy and numerical modeling to determine the bulk Shockley-Read-Hall lifetime and interface and back surface recombination velocities in CdTe thin film stacks. Furthermore, the measurement was facilitated by fabricating wire-grid device structures using conventional laser scribing. Evaluation of a glass/FTO/SnO2/CdS/CdTe stack treated with CdCl2 allowed separation of the CdTe absorber bulk lifetime, 1.6 ns, from the back surface recombination velocity, ~6x10 4 cm/s, and indicated that CdTe/CdS interface recombination velocity had no significant impact on carrier dynamics.

14 SOLAR ENERGY↗
DOE OSTI2020

The Critical Role of AlInP Window Design in III–V Rear-Emitter Solar Cells

This article highlights the critical role of window design on short circuit carrier collection in rear-emitter solar cells, as demonstrated through modeling and experiment using metamorphic GaAs y P 1-y . Ultimately, if the window design is not carefully considered, surface depletion caused by Fermi level pinning at the window/air interface can extend into regions of active collection resulting in a large increase in effective window/base interface recombination velocity. This was experimentally shown here to result in a potential AM1.5G photocurrent loss of 8.1 mA/cm 2 , or nearly 50%, based on integrated internal quantum efficiency (IQE). Associated IQE modeling and curve fitting indicate that the effective IRV at the GaAs 0.75 P 0.25 /Al 0.64 In 0.36 P interface is increased by multiple orders of magnitude when the window is not sufficiently thick or doped to fully contain the surface depletion to within the window layer. Calculations of the surface depletion depth as a function of doping and the surface Fermi pinning energy level provides insight into the fundamental limits of window thickness. As a result, this allows the estimation of the Al 0.64 In 0.36 P surface pinning level to be at least 1.25 eV below the conduction band edge, or in the bottom half of the bandgap.

14 SOLAR ENERGY↗
DOE OSTI2021

Numerical Simulations of Time-Resolved Photoluminescence in CdSexTe1-x/CdTe Solar Cells

We present initial time-resolved photoluminescence (TRPL) simulations in graded CdSexTe1-e thin-film solar cells to quantify the front-interface recombination velocity, S int,front . Our model includes several composition dependences: bandgap energy, absorption coefficient, electron affinity, and carrier lifetime. Cathodoluminescence spectrum imaging measurements on bevels provide an estimate of the bandgap and the CdSe x Te 1-x alloy composition through the absorber thickness. TRPL decays are simulated as a function of the laser power, S int,front , front-interface band offset, and bulk Shockley-Read-Hall lifetime. We find the impact of S intf,ront on the PL decay increases as the band offset shifts from a "spike" to a "cliff". Recombination rate analysis shows that back-interface recombination could potentially dictate the later part of the TRPL decay "t 2" in high-lifetime CdSe x Te 1-x cells. We briefly discuss ongoing work to determine TRPL measurement conditions that maximize sensitivity to S itnt,front.

CdTe solar cells↗
DOE OSTI2026

Understanding Recombination Pathways of CdSeTe/CdTe Devices Using Temperature Dependence of Fill Factor

Understanding the temperature dependence of photovoltaic parameters is critical for identifying performance limiting mechanisms in CdTe-based solar cells. In this study, we investigate the temperature dependence of fill factor (FF(T)) in CdSeTe/CdTe solar cells using a combination of experimental current density-voltage (JV) measurements and numerical simulations. The measured FF(T) exhibits a nonlinear response with temperature, peaking at moderate temperature values (10–30°C). Through numerical modeling, we reveal that this peaking behavior in FF(T) arises when the dominant recombination mechanism transitions from bulk to interface with increasing temperature. This transition is primarily driven by low hole mobility (0.6–1.2 cm2/V·s), while electron mobility, interface recombination velocities, and carrier lifetime also contribute to the effect. Our findings demonstrate that FF(T) analysis is a promising diagnostic tool for distinguishing recombination pathways and guiding the optimization of thin-film CdTe solar cells under real-world conditions.

CdTe photovoltaics↗
DOE OSTI2023

The reactive flow evolution of the polymer-bonded explosive PBX 9502: Experiments and model validation in extreme pressure regimes

The shock-to-detonation transition properties of the triaminotrinitrobenzene based PBX 9502 high explosive (HE) are experimentally and computationally explored in extremely high input pressure conditions. These include both slightly sub-Chapman–Jouguet and overdriven input pressure conditions, namely, ∼25 and ∼31 GPa, respectively. Our experiments capture the transient buildup of a shock-induced reaction via measurement of HE and polymethyl methacrylate window interface particle velocity profiles for a variety of sample thicknesses for this insensitive HE. These observations necessitate extremely thin explosive samples, and the high rates of reaction provide a considerable challenge to optical diagnostics. Samples at these thicknesses also provide an opportunity for evaluation of potential micro-structure effects on the resulting shock-to-detonation-transition measurements. To address this, the thin samples are also characterized via x-ray micro-computed tomography. Finally, a pair of previously established continuum-level detonation performance modeling approaches for PBX 9502 were used to analyze the experiments. The employed model variants crucially differ in their definition of each model’s empirical reaction rate functional form, utilization of shock state quantities, and local flow variable dependencies. As a result, the present experiments provide a novel platform to evaluate the quantitative and qualitative consequences stemming from these modeling choices in a challenging initiation scenario, largely beyond the chosen calibration range of either model. This new experimental information will provide a platform for both improved physics and model parameterizations for this well-studied explosive.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Demonstration of Passivation Using a Low-Temperature-Grown, Al-Containing Window Layer by HVPE

We present hydride vapor phase epitaxy (HVPE) growth of single junction GaAs solar cells with Al0.4Ga0.6As front passivation layers at a growth temperature of 650°C. Devices achieved a short circuit current density of ~27.52 mA/cm2 after anti-reflection coating, similar to devices that used GaInP windows with the same bandgap, indicating that AlGaAs provides front-surface passivation resulting in a low interface recombination velocity. The low temperature growth of Al containing III-V materials by HVPE allows for compatibility with In-containing alloys in high-efficiency III-V device structures for various applications.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

CdSexTe1-x /CdTe Devices With Reduced Interface Recombination Through Novel Back Contacts and Doping Strategies

In order to study rear interface recombination in CdSexTe1-x/CdTe solar cells, several back contact structures were fabricated using combinations of tellurium, alumina, amorphous silicon, and indium tin oxide. Film side Time-Resolved Photoluminescence measurements were taken to measure carrier lifetimes and interface recombination at the back interface. We show increasingly improved interface passivation through the subsequent use of alumina, amorphous silicon, and ITO. Additionally, we provide evidence that an arsenic-doped absorber forms a better interface with numerous back contact structures. Reductions in the back interface recombination velocity are shown to correlate with improvements in device external radiative efficiency.

13 HYDRO ENERGY↗
DOE OSTI2021

Investigating the relationship between radial pre-stress magnitude and ballistic projectile dwell in heavy confined ceramic targets

A series of bare silicon carbide ceramic armour disks were manufactured with high-strength steel containment to induce varying magnitudes of radial pre-stress. The induced radial stresses, ranging from 0 to 900 MPa, were measured via neutron diffraction and verified by comparison with numerical calculations. Four targets of each configuration, referred to as slip-fit, moderate pre-stress, and high pre-stress, were subject to ballistic testing with hemispherical-nose, tungsten heavy alloy long rod projectiles to determine the interface defeat transition velocity. In-situ diagnostics were unsuccessful in aiding the identification of interface defeat, necessitating a reliance on post-mortem assessment. A transition velocity of approx. 1000 m/s was identified for the unstressed target, increasing to approx. 1200 m/s for the pre-stressed configurations. No performance effect was discernible between the moderate (372 MPa) and high (899 MPa) pre-stress configurations, suggesting that an optimal performance may be achieved for lower pre-stress levels (i.e., <372 MPa). Additionally, the test results were compared with four semi-analytical predictions of interface defeat performance and good agreement was found, albeit with significant range in the model predictions.

42 ENGINEERING↗
DOE OSTI2021

Modeling polymer crystallisation induced by a moving heat sink

Recent experimental work has shown that polymer crystallisation can be used to “move” and organize nanoparticles (NP). As a first effort at modeling this situation, we consider the classical Stefan problem but with the modification that polymer crystallisation does not occur at a single temperature. Rather, the rate of crystallisation is proportional to its subcooling, and here we employ a form inspired by the classical Avrami model to describe this functional form. Our results for the movement of the polymer crystallisation front, as defined as the point where the crystallinity is 50%, closely track the results of the classical Stefan problem. Thus, at this level of approximation, the crystallisation kinetics of the polymer do not cause qualitative changes to the physics of this situation. Inspired by this fact we study the more interesting situation where the directional recrystallisation of a polymer melt is considered, e.g. , through the application of a moving heat sink over an initially molten polymer, reminiscent of a processing technique termed zone annealing. The polymer crystallisation shows that a steady state exists for a range of sink velocities. The solid–melt interface moves slightly ahead of the sink but at the same velocity. The steady-state distance between the sink and the interface decreases with increasing sink velocity – this is a consequence of the excess cooling provided by the sink over what is required to crystallise the melt. The most interesting new result is that the temperature of the crystal–melt interface decreases with increasing sink velocity. This is in line with the ansatz of Lovinger and Gryte who suggested that larger zone annealing velocities correspond to progressively larger effective undercoolings at which polymer crystallisation occurs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗
DOE OSTI2025

Seismic Tremors From Sea‐Landfast Ice Interactions Near Utqiaġvik, Alaska

The mechanical state of Arctic landfast sea ice remains poorly constrained due to limited observations. This study investigates interactions between drifting sea ice and the coastal landfast ice near Utqiaġvik, Alaska by integrating data from broadband seismometer, Distributed Acoustic Sensing, and marine radar. We find that decreases in sea ice velocity, marking transitions from drift to compressive contact, coincide with increased seismic energy. Tremor characteristics vary seasonally with ice conditions. In January, dense ice packs produced sustained harmonic tremors with gliding and U-shaped spectral features, consistent with repetitive stick-slip motion at the ice–ice or ice–ground interface under velocity-weakening friction. In April, smaller fragmented floes generated short-lived, chaotic tremors linked to brittle failure and spatially dispersed impacts. These findings demonstrate that seismic tremors encode the mechanical properties of interacting ice, offering a new tool to distinguish ice regimes and monitor evolving Arctic coastal dynamics under climate change.

58 GEOSCIENCES↗
DOE OSTI2025

Co‐Doping Approach for Enhanced Electron Extraction to TiO 2 for Stable Inorganic Perovskite Solar Cells

Inorganic perovskite CsPbI 3 solar cells hold great potential for improving the operational stability of perovskite photovoltaics. However, electron extraction is limited by the low conductivity of TiO 2 , representing a bottleneck for achieving stable performance. In this study, a co‐doping strategy for TiO 2 using Nb(V) and Sn(IV), which reduces the material's work function by 80 meV compared to Nb(V) mono‐doped TiO 2 , is introduced. To gain fundamental understanding of the processes at the interfaces between the perovskite and charge‐selective layer, transient surface photovoltage measurements are applied, revealing the beneficial effect of the energetic and structural modification on electron extraction across the CsPbI 3 /TiO 2 interface. Using 2D drift‐diffusion simulations, it is found that co‐doping reduces the interface hole recombination velocity by two orders of magnitude, increasing the concentration of extracted electrons by 20%. When integrated into n–i–p solar cells, co‐doped TiO 2 enhances the projected T S80 lifetimes under continuous AM1.5G illumination by a factor of 25 compared to mono‐doped TiO 2 . This study provides fundamental insights into interfacial charge extraction and its correlation with operational stability of perovskite solar cells, offering potential applications for other charge‐selective contacts.

14 SOLAR ENERGY↗