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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Enhancing Photostability of Sn-Pb Perovskite Solar Cells by an Alkylammonium Pseudo-Halogen Additive

High-performance tin-lead perovskite solar cells (PSCs) are needed for all-perovskite-tandem solar cells. However, iodide related fast photodegradation severely limits the operational stability of Sn-Pb perovskites despite the demonstrated high efficiency and thermal stability. Herein, this work employs an alkylammonium pseudo-halogen additive to enhance the power conversion efficiency (PCE) and photostability of methylammonium (MA)-free, Sn-Pb PSCs. Density functional theory (DFT) calculations reveal that the pseudo-halogen tetrafluoroborate (BF 4 - ) has strong binding capacity with metal ions (Sn 2+ /Pb 2+ ) in the Sn-Pb perovskite lattice, which lowers iodine vacancy formation. Upon combining BF 4 - with an octylammonium (OA + ) cation, the PCE of the device with a built-in light-scattering layer is boosted to 23.7%, which represents a new record for Sn-Pb PSCs. The improved efficiency benefits from the suppressed defect density. Under continuous 1 sun illumination, the OABF 4 embodied PSCs show slower generation of interstitial iodides and iodine, which greatly improves the device photostability under open-circuit condition. Moreover, the device based on OABF 4 retains 88% of the initial PCE for 1000 h under the maximum-power-point tracking (MPPT) without cooling.

14 SOLAR ENERGY↗
DOE OSTI2024

Identifying and Amplifying the Spontaneously Formed Photo‐Charge Contribution in Opaque and Semitransparent Organic Photovoltaics

Abstract Spontaneous photo‐charge (SP) generation within the non‐fullerene (NFA) bulk helps avoid exciton (EX) related loss as compared to the traditional heterojunction route in organic solar cells (OSCs). Unfortunately, the promising SP utilization attracts little attention at this time due to the lack of knowledge on its specific contribution to the photovoltaic performance and rational optimization in high‐efficiency devices. To fill the gap, the NFAs’ SP characteristics are related with their photocurrent loss and power conversion efficiency (PCE) in state‐of‐the‐art materials. Though higher SP population is good for efficient EX utilization, it simultaneously acts as an additional photo‐charge recombination channel. The former can be further enhanced by increasing the NFAs’ crystallinity with preferred lamellar growth, and the latter can be suppressed via electric doping. With the aid of the two‐step optimization strategy, the total photocurrent loss is reduced from 14.4% to 4.8%, accompanying with PCE increment from 16.9% to 18.5%. The SP utilization strategy is finally applied in the semitransparent OSCs (ST‐OSCs), due to its less heterojunction area sensitive photo‐charge generation characteristic. A light utilization efficiency (LUE) is then increased from 3.21% to 3.77%. The findings highlight the pursue of efficient SP utilization as a new design philosophy in future OSCs’ progresses.

Chemistry↗
DOE OSTI2022

Reduction of Chlorinated Ethenes by Ag- and Cu-Amended Green Rust

Chlorinated ethenes have been used extensively as solvents, degreasers, and dry-cleaning agents in a range of commercial and industrial applications. This has created a legacy of contaminated soils and groundwater, particularly with respect to perchloroethylene (PCE; a.k.a. tetrachloroethene—C 2 Cl 4 ), and trichloroethylene (TCE; a.k.a. trichloroethene—C 2 HCl 3 ), prompting the development of a wide array of treatment technologies for remediation of chlorinated ethene-contaminated environments. Green rusts are highly redox-active layered Fe(II)-Fe(III) hydroxides that have been shown to be facile reductants for a wide range of organic and inorganic pollutants. The reduction of chlorinated ethenes [vinyl chloride (VC); 1,1-dichloroethene(11DCE), cis-1,2-dichloroethene (c12DCE), trans-1,2-dichloroethene (t12DCE), TCE, and PCE] was examined in aqueous suspensions of green rust, alone as well as with the addition of Ag(I) (AgGR) or Cu(II) (CuGR). Green rust alone was ineffective as a reductant for the reductive dechlorination for all of the chlorinated ethenes. Near-complete removal of PCE was observed in the presence of AgGR, but all other chlorinated ethenes were essentially non-reactive. Partial removal of chlorinated ethenes was observed in the presence of CuGR, particularly 11DCE (34%), t12DCE (51%), and VC (66%). Significant differences were observed in the product distributions of chlorinated ethene reduction by AgGR and CuGR. The effectiveness of Ag(I)- and Cu(II)-amended green rusts for removal of chlorinated ethenes may be improved under different conditions (e.g., pH and interlayer anion) and warrants further investigation.

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

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗
DOE OSTI2026

Achieving 20.1% Efficiency in Organic Solar Cells Through Interconnected Fibrillar Networks via Local Molecular Stacking

ABSTRACT The performance of organic solar cells (OSCs) is governed by how molecular packing evolves into interconnected networks that facilitate exciton dissociation and charge transport. Using an all‐small‐molecule blend DR3TSBDT:Y6 as a model system, we study how local molecular stacking evolves into performance‐relevant morphology during solvent vapor annealing (SVA) and subsequent thermal annealing (TA). SVA promotes end‐to‐end stacking of amorphous acceptors to form interconnected fibrils, while TA compacts inter‐fibril spacing without disrupting favorable local order. Such molecular‐to‐morphological refinements broaden light absorption, enhance charge transport, and markedly improve device efficiency. Extending this approach to additional blend systems (D18:Y6, D18:L8‐BO, and DR3TSBDT:L8‐BO) yields similar structural evolution and performance gains, with the D18:L8‐BO system achieving up to 20.10% PCE. Our study establishes control over local stacking in amorphous acceptors into fibrillar networks as a general and effective route to realize high‐performance OSCs.

Wu, Junying↗
DOE OSTI2022

Simultaneously Enhancing Exciton/Charge Transport in Organic Solar Cells by an Organoboron Additive

Efficient exciton diffusion and charge transport play a vital role in advancing the power conversion efficiency (PCE) of organic solar cells (OSCs). Here, a facile strategy is presented to simultaneously enhance exciton/charge transport of the widely studied PM6:Y6-based OSCs by employing highly emissive trans-bis(dimesitylboron)stilbene (BBS) as a solid additive. BBS transforms the emissive sites from a more H-type aggregate into a more J-type aggregate, which benefits the resonance energy transfer for PM6 exciton diffusion and energy transfer from PM6 to Y6. Transient gated photoluminescence spectroscopy measurements indicate that addition of BBS improves the exciton diffusion coefficient of PM6 and the dissociation of PM6 excitons in the PM6:Y6:BBS film. Transient absorption spectroscopy measurements confirm faster charge generation in PM6:Y6:BBS. Moreover, BBS helps improve Y6 crystallization, and current-sensing atomic force microscopy characterization reveals an improved charge-carrier diffusion length in PM6:Y6:BBS. Finally, owing to the enhanced exciton diffusion, exciton dissociation, charge generation, and charge transport, as well as reduced charge recombination and energy loss, a higher PCE of 17.6% with simultaneously improved open-circuit voltage, short-circuit current density, and fill factor is achieved for the PM6:Y6:BBS devices compared to the devices without BBS (16.2%).

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 OSTI2021

Highly Efficient Ternary Solar Cells with Efficient Förster Resonance Energy Transfer for Simultaneously Enhanced Photovoltaic Parameters

Introducing a third component into organic bulk heterojunction solar cells has become an effective strategy to improve photovoltaic performance. Meanwhile, the rapid development of non-fullerene acceptors (NFAs) has pushed the power conversion efficiency (PCE) of organic solar cells (OSCs) to a higher standard. In this study, a series of fullerene-free ternary solar cells are fabricated based on a wide bandgap acceptor, IDTT-M, together with a wide bandgap donor polymer PM6 and a narrow bandgap NFA Y6. Insights from the morphological and electronic characterizations reveal that IDTT-M has been incorporated into Y6 domains without disrupting its molecular packing and sacrificing its electron mobility and work synergistically with Y6 to regulate the packing pattern of PM6, leading to enhanced hole mobility and suppressed recombination. IDTT-M further functions as an energy-level mediator that increases open-circuit voltage ( V OC ) in ternary devices. In addition, efficient Förster resonance energy transfer (FRET) between IDTT-M and Y6 provides a non-radiative pathway for facilitating exciton dissociation and charge collection. As a result, the optimized ternary device features a significantly improved PCE up to 16.63% with simultaneously enhanced short-circuit current ( J SC ), V OC , and fill factor (FF).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solid Solvation Assisted Electrical Doping Conserves High‐Performance in 500 nm Active Layer Organic Solar Cells

Abstract Organic solar cells (OSCs) process fascinating solution‐printing capability to achieve low‐cost and large‐scale manufacture. However, the rapid power conversion efficiency (PCE) decay with active layer thickness enlargement inhibits the implement of OSCs’ potential advantages. To overcome the bottlenecks of PCE decay in thick active layer OSCs, the electrical doping with componential selectivity in bulk heterojunction (BHJ) film is achieved by introducing a solid solvation additive. Benefiting from the higher exciton splitting efficiency together with the longer drift (L dr ) and diffusion (L diff ) lengths, an OSC with 100 nm BHJ film demonstrates a PCE increment from 16.44% to 18.24% with prolonged dark and illuminated storage stabilities. Applying the solid solvation assisted (SSA) doping method in the OSCs with 500 nm active layer, the PCE significantly increases by 31.9%, from the original value of 11.79% to 15.55%. It further improves to 15.84% in a ternary blend thick‐film device, which is the record value to the best of our knowledge. Besides, the SSA doping narrows the PCE gap between the 0.04 and 1 cm 2 devices. All improvements demonstrate the great potential of SSA doping for OSC commercial manufacture, since it optimizes the photovoltaic performance under all practical conditions of long‐term, thick‐film, and large‐area.

Chemistry↗
DOE OSTI2022

An Efficient Copper-Based Redox Shuttle Bearing a Hexadentate Polypyridyl Ligand for DSCs under Low-Light Conditions

A Cu complex featuring a hexadentate ligand was synthesized and evaluated as a redox shuttle in dye-sensitized solar cell (DSC) devices, which exhibited excellent performance under low-light conditions. Cu-based redox shuttles (RSs) have been shown to perform remarkably well under low-light conditions; however, most of the known Cu-based RSs employ bidentate pyridyl ligands and often require bulky flanking groups adjacent to the nitrogen donors of these ligands to prevent distortion and binding of exogenous Lewis bases such as 4- tert -butylpyridine (TBP) that are added to enhance cell performance. Without the bulky substituents, the bidentate ligands are susceptible to ligand exchange with TBP. In this context, we have developed a Cu-based RS with a preorganized multidentate ligand designed to facilitate efficient electron transfer kinetics and high stability via the chelate effect. The Cu system, [Cu(bpyPY4)] 2+/+ , reported here is supported by the hexadentate polypyridyl ligand bpyPY4 (6,6'-bis(1,1-di(pyridine-2-yl)ethyl)-2,2'-bipyridine) and examined as a RS in DSCs. From X-ray crystallography and variable-temperature 1 H NMR studies, bpyPY4 provides a dynamic coordination environment around the metal center. Cyclic voltammetry and UV–visible and NMR spectroscopy indicate that noncoordinated pyridyl donors block binding of TBP to copper. DSC devices using [Cu(bpyPY4)] 2+/+ as the redox electrolyte gave a power conversion efficiency (PCE) value of 4.9% under 1 sun illumination (100 mW/cm 2 ). Strikingly, the device performance increased to 11.11% when irradiated with 2400 lux (0.5 mW/cm 2 ) via a fluorescent lamp light source and improved further to 15.2% PCE at 13500 lux (2.10 mW/cm 2 ). In conclusion, the Cu redox shuttle is an intriguing candidate for implementation with narrow band gap sensitizers with low oxidation potentials, which are important for high photocurrent DSC devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Data-driven projection pursuit adaptation of polynomial chaos expansions for dependent high-dimensional parameters

Uncertainty quantification (UQ) and inference involving a large number of parameters are valuable tools for problems associated with heterogeneous and non-stationary behaviors. The difficulty with these problems is exacerbated when these parameters are statistically dependent requiring statistical characterization over joint measures. Probabilistic modeling methodologies stand as effective tools in the realms of UQ and inference. Among these, polynomial chaos expansions (PCE), when adapted to low-dimensional quantities of interest (QoI), provide effective yet accurate approximations for these QoI in terms of an adapted orthogonal basis. These adaptation techniques have been cast as projection pursuits in Gaussian Hilbert space in what has been referred to as a projection pursuit adaptation (PPA) by Xiaoshu Zeng and Roger Ghanem (2023). The PPA method efficiently identifies an optimal low-dimensional space for representing the QoI and simultaneously evaluates an optimal PCE within that space. The quality of this approximation clearly depends on the size of the training dataset, which is typically a function of the adapted reduced dimension. Here, the complexity of the problem is thus mediated by the complexity of the low-dimensional quantity of interest and not the complexity of the high-dimensional parameter space.

Data-driven↗
DOE OSTI2023

A simple-structured benzo[1,2-b:4,5-b’]dithiophene-based molecule as a third component enables organic solar cells with over 18.2% efficiency

In this study, research has shown that ternary strategy is an effective tool for improving the performance of organic solar cells (OSCs) and simple-structured small molecules with low-cost and wide bandgap which broadens the scope of the choice in third components recently attracted the attention of researchers. Herein, a small molecule with benzo[1,2-b:4,5-b’]dithiophene (BDT) core named BR-C12 which mixed well with PM6 has been designed and synthesized. Incorporating BR-C12 as third component into PM6:Y6, BR-C12 exhibits a complementary absorption with PM6 and Y6, promoted exciton dissociation and charge collection, reduced bimolecular recombination, resulting in more ordered molecular packing. The PM6:Y6:BR-C12 (1:1.2:0.1, weight ratio) OSC shows an improved power conversion efficiency (PCE) of 17.02% in comparison to host binary devises (16.42%). In addition, by employing BR-C12 as third component into PM6:L8-BO, the ternary device based on PM6:L8-BO:BR-C12 also achieves significant enhancement in device photovoltaic performance with a PCE of 18.26%. In addition, BR-C12-added ternary devices exhibit improved stability than binary ones. This work presents a method for constructing high-performance ternary OSCs and enriches the abundance of materials for the third components.

14 SOLAR ENERGY↗
DOE OSTI2025

Dynamic disulfide bond networks enable self-healable and mechanically resilient intrinsically stretchable organic solar cells

A dynamic disulfide network introduced into donor/acceptor blends enables room-temperature self-healing and mechanical resilience in intrinsically stretchable organic solar cells, achieving performance recovery after high mechanical strain. The development of intrinsically stretchable organic solar cells (IS-OSCs) faces significant challenges in balancing mechanical durability and optoelectronic performance. Conventional π-conjugated polymer-based donor/acceptor blend films often exhibit limited stretchability and irreversible performance degradation under mechanical strain. To address these limitations, we propose a novel self-healable donor/acceptor blended film with a dual-network morphology, achieved by incorporating a dynamic disulfide bond-based crosslinked network into the bulk-heterojunction film. The resulting thin films demonstrate a power conversion efficiency (PCE) of 16.39% in rigid OSC devices and a fracture strain of 15.6%. Remarkably, the IS-OSCs retain 80% of their initial PCE under 30% strain and exhibit performance recovery after multiple stretch-release cycles at 40% strain through a room-temperature self-healing process. This work provides a proof-of-concept for highly stretchable and durable IS-OSCs, offering valuable insights for advancing the field of wearable energy systems, adaptive solar textiles, and sustainable electronics.

Yang, Wenyu↗
DOE OSTI2024

Machine learning enhanced characterization and optimization of photonic cured MAPbI 3 for efficient perovskite solar cells

Photonic curing (PC) can facilitate high-speed perovskite solar cell (PSC) manufacturing because it uses high-intensity light pulses to crystallize perovskite films in milliseconds. However, optimizing PC conditions is challenging due to its many variables, and using power conversion efficiency (PCE) as the optimization metric is both time-consuming and labor-intensive. This work presents a machine learning (ML) approach to optimize PC conditions for fabricating methylammonium lead iodide (MAPbI 3 ) films by quantitatively comparing their ultraviolet-visible (UV-vis) absorbance spectra to thermal annealed (TA) films using four similarity metrics. We perform Bayesian optimization coupled with Gaussian process regression (BO-GP) to minimize the similarity metrics. Refining PC conditions using active learning based on BO-GP models, we achieve a PC MAPbI3 film with an absorbance spectrum closely matching a TA reference film, which is further verified by its crystalline and morphological properties. Thus, we demonstrate that the UV-vis absorption spectrum can accurately proxy film quality. Additionally, we use an AI-based segmentation model for a more efficient grain size analysis. However, when we use the optimized PC condition to fabricate PSCs, we find that interaction between MAPbI 3 and the hole transport layer (HTL) during PC critically degrades the PSC performance. By adding a buffer layer between the HTL and MAPbI 3 , the optimized PC PSCs produce a champion PCE of 11.8%, comparable to the TA reference of 11.7%. Using UV-vis similarity metrics instead of device PCE as the objective in our BO-GP method accelerates the optimization of PC processing conditions for MAPbI 3 films.

14 SOLAR ENERGY↗
DOE OSTI2023

18.6% Efficiency All-Polymer Solar Cells Enabled by a Wide Bandgap Polymer Donor Based on Benzo[1,2-d:4,5-d']bisthiazole

The limited selection of wide bandgap polymer donors for all-polymer solar cells (all-PSCs) is a bottleneck problem restricting their further development and remains poorly studied. In this work, a new wide bandgap polymer, namely PBBTz-Cl, is designed and synthesized by bridging the benzobisthiazole acceptor block and chlorinated benzodithiophene donor block with thiophene units for application as an electron donor in all-PSCs. PBBTz-Cl not only possesses wide bandgap and deep energy levels but also displays strong absorption, high-planar structure, and good crystallinity, making it a promising candidate for application as a polymer donor in organic solar cells. When paired with the narrow bandgap polymer acceptor PY-IT, a fibril-like morphology forms, which facilitates exciton dissociation and charge transport, contributing to a power conversion efficiency (PCE) of 17.15% of the corresponding all-PSCs. Moreover, when introducing another crystalline polymer acceptor BTP-2T2F into the PBBTz-Cl:PY-IT host blend, the absorption ditch in the range of 600–750 nm is filled, and the blend morphology is further optimized with the trap density reducing. As a result, the ternary blend all-PSCs achieve a significantly improved PCE of 18.60%, which is among the highest values for all-PSCs to date.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the surface passivating principle of functional thiol towards efficient and stable perovskite nanocrystal solar cells

Inorganic halide perovskite nanocrystals (PNCs) have demonstrated promising potential for solar cell applications. However, the lability of photoactive CsPbI3 phase under ambient conditions, coupled with considerable amounts of surface defects induced during solidification process, have impeded achieving high performances and longevities of the PNC-based solar cells. Post-treatment of the PNCs with organic ligands has been proposed as an efficient strategy for surface passivation, which, however, still relies on the binding actions of typical functional groups towards surface defects (especially, carboxylates onto iodine vacancies). Herein, we uncover that thiolate, a deprotonated form of thiol, renders distinctive binding feasibility towards iodine vacancies at the CsPbI3 PNC surface, compared with those of typical functional groups. By treating the PNC solid with deprotonated cysteine as a ligand, the surface defects are comprehensively passivated. The solar cells with the modified PNC films demonstrate an excellent PCE of 15.5 % and improved device longevity (77 % of initial PCE over 2 months) under ambient conditions. Our work not only elucidates the chemical principles of thiol on the binding with PNC surface, but also corroborates the power of thiolate as a promising strategy to develop high performances and improved longevity of solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗