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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 109 records · Page 6

Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites

The ability of methylammonium lead triiodide (MAPbI 3 ) to achieve photoelectric conversion efficiency that is on par with crystalline silicon has led to a surge of interest in perovskite photovoltaics. However, an in-depth understanding of how the ubiquitous coupling between the fast rovibrational movements of the organic cations and the phonon vibrations of the inorganic framework affects the relaxation and recombination of hot carriers remains largely elusive. Access to such knowledge is critical to guide design and increase efficiency of new classes of perovskite solar cells. In this report, we report a time-domain ab initio investigation of temperature dependent excited state dynamics in MAPbI 3 , with particular emphasis on nuclear anharmonic effects. The observed strong anharmonicity is attributed to softness of the material and unusual dynamical coupling between the organic and inorganic components. At an elevated temperature, the hydrogen bonding between MA and iodines is weakened, enhancing rotation of MA cations, which become more dynamically disordered. As a result, thermal vibrations of the inorganic Pb–I sublattice are suppressed, and the lattice anharmonicity is decreased. Thermal fluctuations of the electronic energy levels are found to follow the trend of anharmonic motions of Pb and I atoms, with holes relaxing faster to the band edges than electrons, due to higher density of the hole states. While elevated temperature accelerates intraband carrier cooling, it slows nonradiative carrier recombination. The latter result is important for performance, since solar cells and other devices heat up during operation. The reported signatures of coupled structural dynamics of the organic cations and inorganic framework unravel the interplay between anomalous structural fluctuations and charge carrier dynamics, which is of particular importance for fundamental understanding of the structure–property relationships in hybrid metal halide perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Surface and grain boundary carbon heterogeneity in CH 3 NH 3 PbI 3 perovskites and its impact on optoelectronic properties

Rivaling state-of-the-art crystalline silicon, organic-inorganic hybrid perovskites have been intensely studied in recent years. Surface and interfacial engineering have been a focus for performance improvement. Even though significant progress has been made during the last decade in terms of the diversity and capability of perovskite-based devices, the structure-property relationship, particularly at the surface, which governs the real-world performance of these applications, is still unresolved. In the article, this issue was addressed by employing synchrotron-related experimental measurements, and a mechanism that correlates microstructure with surface chemistry was resolved. As a powerful and highly sensitive spectromicroscopy, soft x ray photoemission electron microscopy (X-PEEM) was used to probe the surface of perovskite films varying in post solvent annealing. Furthermore, static and in situ grazing incidence hard x ray diffraction (GIXD) was used to track the grain growth dynamics during the film formation process. It was found that the nature of the surfaces was dictated by the local chemistry that varied due to mass flow during the development of the microstructure. Combining optical and electronic characterizations, it was confirmed that a more homogenous chemistry, i.e., uniform chemical components and properties, along with reduced strain and grain boundary energies, yielded more defect-tolerant films. Grain boundaries were more favorable for screening carriers than those in the control film. Our findings underscore the importance of the uniformity in the surface for developing a chemistry-structure-property relationship in perovskite materials, as well as engineering local chemistry toward high-performance and stable devices.

42 ENGINEERING↗

Incorporation of GTR (generation–transport–recombination) in semiconductor simulations

With the emergence of phase change memory, where the devices experience extreme thermal gradients (~100 K/nm) during transitions between low and high resistive states, the study of thermoelectric effects at small scales becomes particularly relevant. We had earlier observed asymmetric melting of self-heated nano-crystalline silicon micro-wires, where current densities of ~10 7 A/cm 2 were forced through the wires by 1 μs, ~30 V pulses. The extreme asymmetry can be explained by the generation of considerable amount of minority carriers, transport under the electric field, and recombination downstream, a heat transfer process we termed as generation–transport–recombination, which is in opposite direction of the electronic-convective heat carried by the majority carriers. Here, we present a full semiconductor physics treatment of this carrier-lattice heat transport mechanism and the contribution of the minority carriers on the evolution of the melt–solid interface, which can be applied to various high-temperature electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Non-Equilibrium Doping of Poly-Si:Ga/SiOx Passivating Contacts Solar Cells

In this contribution, we show that Ga-hyperdoped poly-Si/SiOx contacts are realized by pulsed laser annealing and post-hydrogenation. The motivation behind this work is to improve the inferior performance of boron-doped poly- Si/SiOx contacts when compared to the phosphorus-doped contacts. Here we used Ga as a novel p-type dopant to replace B, as B is known to accumulate at the interface between the oxide and the crystalline silicon and cause recombination. Due to a high diffusivity of Ga in oxide and a much higher segregation coefficient (Si:SiOx), Ga is shown to be immune to the oxide pileup phenomenon. However, Ga has a low solid solubility limit in Si (5x10^19 cm-3), which is not enough to form a low resistivity contact. To overcome this problem, we explored pulsed laser annealing via excimer laser by varying the laser energy densities and pulses. The passivation and electrical properties are studied systematically using photoluminescence (PL), secondary ion mass spectrometry (SIMS), and Van der Pauw-Hall measurements. We show an active Ga doping concentration above 1x10^20 cm^-3, which is above the solid solubility limit of Ga in Si. Good passivation quality is demonstrated with the highest implied Voc (iVoc) of 721 mV on single side polished samples. Furthermore, a low diode contact resistivity of ~22 m..omega.. cm^2 is obtained using Ti/Ag contacts, with minimal metal-to-semiconductor contact resistivity of 0.9 m..omega.. cm^2.

non-equilibrium doping↗

Characterizing novel Indium Phosphide pad detectors with focused X-ray beams and laboratory tests

Future tracking systems in High Energy Physics experiments will require large instrumented areas with low radiation length. Crystalline silicon sensors have been used in tracking systems for decades, but are difficult to manufacture and costly to produce for large areas. We are exploring alternative sensor materials that are amenable to fast fabrication techniques used for thin film devices. Indium Phosphide pad sensors were fabricated at Argonne National Lab using commercially available InP:Fe 2-inch mono-crystal substrates. Current-voltage and capacitance-voltage characterizations were performed to study the basic operating characteristics of a group of sensors. Micro-focused X-ray beams at Canadian Light Source and Diamond Light Source were used to study the response to ionizing radiation, and characterize the uniformity of the response for several devices. Electrical test results showed a high degree of performance uniformity between the 48 tested devices. X-ray test beam results showed good performance uniformity within tested devices after accounting for spatially-local defects and edge fields. As a result, this motivates further studies into thin film devices for future tracking detectors.

47 OTHER INSTRUMENTATION↗

Resilience of High-Efficiency CdSeTe:As and CdSeTe:Cu Solar Cells to Proton Irradiation

Power generation in space is currently dominated by expensive III-V multi-junction photovoltaic (PV) devices and cheap crystalline silicon (c-Si) PV devices. Both of these technologies degrade rapidly in proton-radiation-rich space environments, such as the Van Allen belt. The present study of cadmium selenide telluride- (CdSeTe-) based PV devices exposed to 150-to-1500 keV proton irradiation with fluences up to 9 x 1013 cm-2 reveal a more radiation-hard alternative to III-V and c-Si PV technologies. We report on measurement and analysis of current density vs voltage (JV), external quantum efficiency (EQE), external radiative efficiency, and capacitance vs voltage (CV) characteristics. JV characteristics of As-doped CdSeTe devices show 80% remaining power conversion efficiency (PCE) relative to unexposed controls when exposed to 650 keV protons at a fluence of 1012 cm-2. Under these same irradiation conditions, Cu-doped CdSeTe devices demonstrate an even better 95% PCE retention compared with unirradiated control devices. Evidence of radiation-induced absorber p-type doping compensation is observed in the glass-side EQE at 0 V and CV characteristics of most of the irradiated CdSeTe:As devices, but clear compensation is evident only for the most heavily irradiated CdSeTe:Cu devices. Elevated blue-green photocurrent in the film-side 0 V EQE suggests a buried junction in the most heavily irradiated CdSeTe:As devices. Although CdSeTe:Cu devices are the more resilient of the CdSeTe structures, both CdSeTe-based technologies are radiation-hard when compared to c-Si and III-V multi-junction PV.

14 SOLAR ENERGY↗

Performance Modeling of Tandem Photovoltaics: A Yearlong Outdoor Degradation Analysis of a Ga⁢As//Si Minimodule

We present a performance modeling and degradation analysis framework for tandem photovoltaic modules, building upon established procedures for crystalline silicon devices and adapting them to account for the spectral sensitivity of multijunction technologies. The methodology employs filter criteria to select outdoor measurements close to standard test conditions (STC) under stable spectral and ambient conditions, followed by normalization of power production data with corrections for temperature, irradiance, and precipitable water vapor. We demonstrate this framework using a mechanically stacked four-terminal gallium arsenide (Ga⁢As) // silicon (Si) tandem solar minimodule deployed outdoors from October 2019 to January 2021 in Golden, Colorado, USA. We determined degradation rates of −4.1 ±0.2%/year for the Ga⁢As subcell and −2.5 ±0.9%/year for the Si subcell, with analysis of individual performance metrics indicating that packaging degradation, particularly delamination, was the dominant failure mode. Simulations using PVcircuit, an open-source equivalent-circuit solver, confirmed these findings. The presented methodology provides a reproducible foundation for performance modeling and degradation analysis of emerging tandem technologies.

14 SOLAR ENERGY↗

In 2 O 3 -Ga 2 O 3 Alloys as Potential Buffer Layers in CdTe Thin-Film Solar Cells

The efficiency of state-of-the-art Cd Te solar cells remains limited by the relatively low open-circuit voltage (V OC ). Improving the front interface is key towards realizing a higher V OC after achieving the necessary bulk carrier density and lifetime. Recent efforts in identifying buffer layers beyond Cd S have focused on Mg x Zn 1-x O, which offers tunability of the band offsets, but often suffers from high interfacial defect densities. Ga 2 O 3 -based buffer layers demonstrate tremendous improvements in interfacial defect passivation in crystalline silicon and dye-sensitized solar cells, leading to record high V OC , yet remain largely unexplored in Cd Te-based devices. Here, we perform hybrid density-functional-theory calculations to investigate pure Ga 2 O 3 and InGaO 3 alloys as a window layer in Cd Te photovoltaics. We report calculated band offsets for several pairs of solid-solid interfaces comprising transparent conducting oxide (TCO) and Cd Te heterojunctions. The results support a large conduction band offset spike of 0.67 eV for the Cd Te/Ga 2 O 3 (100) interface, while the offset is reduced to 0.18 eV for the InGaO 3 alloy and matches closely with the preferred optimum value of 0.2 eV. Device-level modeling tests of Cd Te solar cells integrating our results indicate that the highest efficiency is achieved with InGaO 3 acting both as a buffer layer and TCO. Finally, our results suggest that alloys of In 2 O 3 and Ga 2 O 3 may be attractive alternatives to Mg x Zn 1-x O for tailoring optimal conduction-band offsets of the buffer and TCO layers in high-efficiency Cd Te thin-film solar cells.

14 SOLAR ENERGY↗

Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals

The crystallization of recombinant proteins in living cells is an exciting new approach in structural biology. Recent success has highlighted the need for fast and efficient diffraction data collection, optimally directly exposing intact crystal-containing cells to the X-ray beam, thus protecting the in cellulo crystals from environmental challenges. Serial femtosecond crystallography (SFX) at free-electron lasers (XFELs) allows the collection of detectable diffraction even from tiny protein crystals, but requires very fast sample exchange to utilize each XFEL pulse. Here, an efficient approach is presented for high-resolution structure elucidation using serial femtosecond in cellulo diffraction of micometre-sized crystals of the protein HEX-1 from the fungus Neurospora crassa on a fixed target. Employing the fast and highly accurate Roadrunner II translation-stage system allowed efficient raster scanning of the pores of micro-patterned, single-crystalline silicon chips loaded with living, crystal-containing insect cells. Compared with liquid-jet and LCP injection systems, the increased hit rates of up to 30% and reduced background scattering enabled elucidation of the HEX-1 structure. Using diffraction data from only a single chip collected within 12 min at the Linac Coherent Light Source, a 1.8 Å resolution structure was obtained with significantly reduced sample consumption compared with previous SFX experiments using liquid-jet injection. This HEX-1 structure is almost superimposable with that previously determined using synchrotron radiation from single HEX-1 crystals grown by sitting-drop vapour diffusion, validating the approach. This study demonstrates that fixed-target SFX using micro-patterned silicon chips is ideally suited for efficient in cellulo diffraction data collection using living, crystal-containing cells, and offers huge potential for the straightforward structure elucidation of proteins that form intracellular crystals at both XFELs and synchrotron sources.

Lahey-Rudolph, J. Mia (ORCID:0000000152797267)↗

Effects of Photovoltaic Module Materials and Design on Module Deformation Under Load

Quasi-static structural finite-element models of an aluminum-framed crystalline silicon photovoltaic module and a glass-glass thin-film module were constructed and validated against experimental measurements of deflection under uniform pressure loading. Specific practices in the computational representation of module assembly were identified as influential to matching experimental deflection observations. Additionally, parametric analyses using Latin hypercube sampling were performed to propagate input uncertainties related to module materials, dimensions, and tolerances into uncertainties in simulated deflection. Sensitivity analyses were performed on the uncertainty quantification datasets using linear correlation coefficients and variance-based sensitivity indices to elucidate key parameters influencing module deformation. Results identified edge tape and adhesive material properties as being strongly correlated to module deflection, suggesting that optimization of these materials could yield module stiffness gains at par with the conventionally structural parameters, such as glass thickness. This exercise verifies the applicability of finite-element models for accurately predicting mechanical behavior of solar modules and demonstrates a workflow for model-based parametric uncertainty quantification and sensitivity analysis. Finally, applications of this capability include the assessment of field environment loads, derivation of representative loading conditions for reduced-scale testing, and module design optimization, among others.

42 ENGINEERING↗

Prediction of Climate-Specific Degradation Rate for Photovoltaic Encapsulant Discoloration

Encapsulant discoloration is a well-known field degradation mode of crystalline-silicon photovoltaic modules, particularly in the hot climate zones. The discoloration rate is influenced by several weathering factors, such as UV light, module temperature, and humidity, as well as the permeability of oxygen into the module. Here, a rate dependence model employing the modified Arrhenius equations to predict the degradation rate for encapsulant discoloration in different climates is presented. Two modeling approaches are introduced, which utilize the field and accelerated UV testing degradation data in conjunction with the field meteorological data to determine the acceleration factor for encapsulant browning. A novel method of accelerated UV stress testing at three simultaneous module temperatures in a single environmental chamber test run is implemented to estimate the activation energy for browning. The test was performed on three field-retrieved modules to capture the wear-out failure mechanism. The degradation in short-circuit current Isc rather than maximum power is used as a decisive parameter for the discoloration analysis. Furthermore, the developed model has been used to predict the Isc degradation rate for the Arizona field characterized by a hot and dry climate and is validated against the field-measured value. It has also been applied to other climate types, e.g., the cold and dry climate of New York.

14 SOLAR ENERGY↗

Nonlinear Photovoltaic Degradation Rates: Modeling and Comparison Against Conventional Methods

Although common practice for estimating photovoltaic (PV) degradation rate (RD) assumes a linear behavior, field data have shown that degradation rates are frequently nonlinear. This article presents a new methodology to detect and calculate nonlinear RD based on PV performance time-series from nine different systems over an eight-year period. Prior to performing the analysis and in order to adjust model parameters to reflect actual PV operation, synthetic datasets were utilized for calibration purposes. A change-point analysis is then applied to detect changes in the slopes of PV trends, which are extracted from constructed performance ratio (PR) time-series. Once the number and location of change points is found, the ordinary least squares method is applied to the different segments to compute the corresponding rates. The obtained results verified that the extracted trends from the PR time-series may not always be linear and therefore, “nonconventional” models need to be applied. All thin-film technologies demonstrated nonlinear behavior whereas nonlinearity detected in the crystalline silicon systems is thought to be due to a maintenance event. A comparative analysis between the new methodology and other conventional methods demonstrated levelized cost of energy differences of up to 6.14%, highlighting the importance of considering nonlinear degradation behavior

14 SOLAR ENERGY↗

Solder Bond Fatigue is Insensitive to Module Size

In this article, we explore the influence of module size on the rate of interconnecting solder bond thermomechanical fatigue (TMF) damage. Structural mechanics models of crystalline silicon PV models are created to solve with the finite-element method. Results conclusively demonstrate that the rate of solder bond TMF damage is independent of module size, interconnect location across the cell and cell location across the module.

14 SOLAR ENERGY↗

Turn Your Half-Cut Cells for a Stronger Module

Here, we employ an existing model of crystalline silicon photovoltaic module cell fracture to explore the effect of cell size and orientation on their probability of fracture under module uniform loading. In addition, we also apply continuum damage mechanics to modify this model to consider the effect of cell fracture on the probability of subsequent cell fracture. We elucidate that cell fracture increases the probability of subsequent cell fracture and that rectangular modules containing half-cells aligned with the module's long orientation are much more robust against cell fracture than full-cell and half-cell short orientation modules.

14 SOLAR ENERGY↗

Effects of Photovoltaic Module Materials and Design on Module Deformation Under Load

Static structural finite element models of an aluminum-framed crystalline silicon (c-Si) photovoltaic (PV) module and a glass-glass thin film PV module were constructed and validated against experimental measurements of deflection under uniform pressure loading. Parametric analyses using Latin Hypercube Sampling (LHS) were performed to propagate simulation input uncertainties related to module material properties, dimensions, and manufacturing tolerances into expected uncertainties in simulated deflection predictions. This exercise verifies the applicability and validity of finite element modeling for predicting mechanical behavior of solar modules across architectures and enables computational models to be used with greater confidence in assessment of module mechanical stressors and design for reliability. Sensitivity analyses were also performed on the uncertainty quantification data sets using linear correlation coefficients to elucidate the key parameters influencing module deformation. This information has implications on which materials or parameters may be optimized to best increase module stiffness and reliability, whether the key optimization parameters change with module architecture or loading magnitudes, and whether parameters such as frame design and racking must be replicated in reduced-scale reliability studies to adequately capture full module mechanical behavior.

14 SOLAR ENERGY↗

Cracked Solar Cell Performance Depends on Module Temperature

When cells in a crystalline silicon photovoltaic module crack, packaging materials hold the fragments together. Changes in module temperature cause cell fragments to move, allowing cracked metallization to lose and regain contact. We intentionally cracked cells in commercial PV modules and characterized the modules’ temperature-dependent electroluminescence (EL) response. Here we show that (1) metallization makes contact across cracks in a way that is temperature dependent and (2) this contact is not a function of temperature, but is hysteretic. We expect that any electro-optical characterization made at a single temperature will be misleading as to the effects of cracked cells at different temperatures. And we expect that a single temperature sweep cannot fully characterize the temperature dependence of electro-optical performance of modules with cracked cells.

crack↗

Highly Accelerated UV Stress Testing for Transparent Flexible Frontsheets

There are many photovoltaic (PV) applications where lighter weight and/or bendable PV power would be beneficial. This includes the curved surfaces of buildings, buildings with weight limitations, boats, automobiles, or other portable applications. In many of these cases, the bending will be only a single occurrence at installation or the amount of bending, even if repeated, is not dramatic. This allows for crystalline silicon modules to be used. For flexible applications, the dominant material for the frontsheet is polyethylene tetrafluoroethylene (PETFE). As a fluoropolymer it resists soiling, is UV stable, and PETFE is a more mechanically durable fluoropolymer. However, in the interests of keeping costs down, less expensive alternative polymers are desirable. In this study, highly accelerated ultraviolet light and heat stresses are applied to candidate materials and the degradation kinetics are determined to provide information to evaluate their suitability for use in a PV application.

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

Fatigue-Like Behavior of Silver Metallization Gridlines and Proposed Damage Mechanics Model

In this work, we present a novel method to evaluate the fracture and fatigue-like behavior of crystalline silicon PV cell metallization. Initial results demonstrate that silver metal gridlines are capable of bridging a ~10–20 µm gap prior to becoming electrically open and do demonstrate fatigue-like behavior under cyclic straining conditions. This later phenomenon was well fit with a traditional power law equation for high cycle fatigue and enabled the development of a damage mechanics model for gridline failure.

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