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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermophysical Property Measurements of HTM and CM (Final Technical Report)

The goal of this project is to gather thermophysical property data – specifically, thermal conductivity, thermal diffusivity, and specific heat – of heat transfer media (HTMs) and containment materials (CMs) used in Topic Area 1 and 2A at high temperatures (>700°C). This goal was met by completing objectives such as qualifying high temperature measurement techniques, defining allowable uncertainty metrics, reporting properties in a public database, and providing ongoing support for prioritized materials. These are described in detail across three budget periods

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluation of a high-throughput method for processing sponge-stick samples to detect viable, non-spore-forming biothreat agents

After a bioterrorism incident, surface sampling is often used to determine the extent of contamination and exposure, guiding decontamination efforts and decisions for re-occupancy of affected sites. The sponge-stick (SS) is a preferred and commonly used device for sample collection to detect both spore-forming and non-spore-forming biothreat agents from non-porous surfaces. Here, in this study, a recently developed high-throughput method (HTM) for processing SS samples to detect viable Bacillus anthracis spores was adapted for detection of non-spore-forming biothreat agents, Yersinia pestis and Francisella tularensis. The scalable HTM was used to process up to 20 SS samples simultaneously, compared to the current stomacher-based method which processes one SS at a time. Comparisons of the HTM and the stomacher-based method were statistically indistinguishable for most experiments (P > 0.05) with HTM recoveries of 37–60 % for Y. pestis inoculated at 102–103 cells/SS and held 48 h at 4 °C to mimic sample transport/storage. The HTM was integrated with Rapid Viability-Polymerase Chain Reaction (RV-PCR) analysis to detect viable Y. pestis in the presence of particulate contamination (Arizona Test Dust, ATD). This approach detected Y. pestis inoculated at 20 cells/SS and ATD did not impact detection (P > 0.05). F. tularensis showed significantly lower recoveries between no-hold time and 48-h hold time (4 °C, P < 0.05) using the HTM, which further testing showed could be due to toxicity of the neutralizing buffer used for SS pre-wetting. With modifications, this method could enhance throughput capacity while maintaining similar recovery efficiencies to current methods for other non-spore-forming bacterial pathogens.

Biological and medical sciences↗
DOE OSTI2022

Carbazole-Based Hole Transport Polymer for Methylammonium-Free Tin-Lead Perovskite Solar Cells with Enhanced Efficiency and Stability

As the most commonly used hole transport material (HTM) in tin-lead (Sn-Pb) perovskite solar cells (PSCs), poly(3,4-ethylenedioxythiophene) polystyrenesulfonate (PEDOT:PSS) limits the power conversion efficiency (PCE) and stability of the PSCs due to its acidic characteristics. Herein, an easily synthesized polymer HTM poly[(phenyl)imino[9-(2-ethylhexyl)carbazole]-2,7-diyl] (CzAn) with a shallow highest occupied molecular orbital (HOMO) level of -4.95 eV is used in a p-i-n structure, methylammonium-free, Sn-Pb PSC to replace PEDOT:PSS. Upon optimization using doping and surface engineering, high quality Sn-Pb PSCs could be successfully fabricated, boosting the PCE to 22.6% (stabilized PCE of 21.3%) compared with 21.2% for PEDOT:PSS. The perovskite films prepared on the modified CzAn HTM possess improved crystallinity, reduced trap-state density, and larger carrier mobility resulting in PSCs with greatly improved stability.

carrier mobility↗
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 OSTI2021

Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells: a spectroscopic and computational investigation

SFX-MeOTAD [2,2',7,7'-tetrakis(N,N-di(4-methoxyphenyl)amino)-spiro-(fluorene-9,9'-xanthene)] (also known as X60) has emerged as a cost-effective alternative to the ubiquitous, but excessively-expensive, spiro-MeOTAD hole transport material (HTM) in perovskite solar cells. Using its pre-oxidised dicationic salt, SFX-(TFSI) 2 , a controlled concentration dependent conductivity tuning of this HTM without the requirement of air (oxygen) exposure has been carried out. This study details the modifications in the optical and electrical properties of this low cost HTM as a function of the concentration of the dicationic salt (0–100 mol%) using UV-vis absorption and electrical conductivity measurements. X-ray absorption and photoelectron spectroscopy investigations have been carried out to elucidate the role of the dicationic salt in the enhanced electronic properties of SFX-MeOTAD. By incorporating the dicationic SFX-(TFSI) 2 it has been shown that the conductivity of SFX-MeOTAD increased by 4 orders of magnitude from 2.55 × 10 –8 S cm –1 to 9.4 × 10 –4 S cm –1 when using an optimal dopant concentration of 20.5 mol%. The degree of oxidation of SFX-MeOTAD was determined through UV-vis absorption and consolidated using the computational calculations. The XPS study reveals that doping SFX-MeOTAD with SFX(TFSI) 2 not only results in the oxidation of the HTM but also leads to a variation in the local chemistry around carbon and nitrogen which directly influences the conductivity of the doped films. NEXAFS studies indicate that doping enhances the aromatic nature of the molecule initially but increasing the dopant concentration further affects the aromaticity and possibly the π stacking, similar to the trend seen in dopant concentration dependent conductivity of the SFX-MeOTAD films. These findings have implications on the choice of dopant concentration and counterions more generally for triarylamine based HTMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solar Heat for Industrial Processes: Integration with Chemical Reactors

The integration of solar thermal systems with chemical reactors has been proposed as part of a larger effort to develop and deploy solar heat for industrial processes (SHIP) technologies. A strong motivation for SHIP processes and technologies is the potential for high thermal efficiency coupled with low-cost thermal energy storage (TES) which can enable commercial deployment of such systems. While there are different ways to categorize SHIP technologies, one important such distinction is between directly irradiated systems and indirect off-sun process driven by a SHIP system. While directly irradiated systems can provide high thermal efficiencies and high fluxes, they usually require complex engineering solutions due to the need for redesigning the established processes and unit operations. In most cases, it is also more challenging to couple such a process to a TES system, losing some of the benefits of SHIP. On the other hand, using a SHIP system to drive an industrial process off-sun can allow better integration with existing process chains, easier TES capabilities, and potential for more applications fitting a specific SHIP technology. However, the integration of SHIP systems with the industrial processes is not fully explored in detail, especially in the case of high-temperature processes such as reforming, cracking, cement manufacturing, and iron/steelmaking. Many of these systems require heating fluxes of >50 kW/m^2, supplied via combustion of hydrocarbons in a fire box and benefitting from radiative heat transfer between the flue gases and the reaction zones. As such, using SHIP systems for such processes is more complex than providing the same thermal input in the form of a heat transfer medium (HTM) entering the reactor, kiln, or furnace. Moreover, in case convective heat transfer using SHIP is envisioned, for example using supercritical CO2 as the HTM from a particle receiver, the thermal integration might be more challenging than initially envisioned: lower heat transfer coefficients and limited approach temperature might require large flow rates, causing a mismatch between the process thermal requirements and the thermal capacity of the SHIP system. In addition, even if the heat exchange between SHIP and reactor is effective, there is still a cold leg HTM at the reaction temperature or slightly below it. Chemical plants usually include a set of heat exchangers, heat recovery steam generators, and even power generation units - in a tightly integrated design - to recover the flue gases which are eventually vented. With SHIP systems mostly operating on a closed HTM loop, bottoming the cold leg is crucial. In this talk, we will present different modeling results for a variety of syngas production reactions, using catalytic and chemical looping processes, and discuss some of the challenges and design considerations for off-sun chemical reactors using SHIP systems.

14 SOLAR ENERGY↗
NASA NTRS2016

Addressing the Big-Earth-Data Variety Challenge with the Hierarchical Triangular Mesh

We have implemented an updated Hierarchical Triangular Mesh (HTM) as the basis for a unified data model and an indexing scheme for geoscience data to address the variety challenge of Big Earth Data. We observe that, in the absence of variety, the volume challenge of Big Data is relatively easily addressable with parallel processing. The more important challenge in achieving optimal value with a Big Data solution for Earth Science (ES) data analysis, however, is being able to achieve good scalability with variety. With HTM unifying at least the three popular data models, i.e. Grid, Swath, and Point, used by current ES data products, data preparation time for integrative analysis of diverse datasets can be drastically reduced and better variety scaling can be achieved. In addition, since HTM is also an indexing scheme, when it is used to index all ES datasets, data placement alignment (or co-location) on the shared nothing architecture, which most Big Data systems are based on, is guaranteed and better performance is ensured. Moreover, our updated HTM encoding turns most geospatial set operations into integer interval operations, gaining further performance advantages.

SciDB↗
DOE OSTI2021

Facile Fabrication of Self‐Assembly Functionalized Polythiophene Hole Transporting Layer for High Performance Perovskite Solar Cells

Abstract Crystallinity and crystal orientation have a predominant impact on a materials’ semiconducting properties, thus it is essential to manipulate the microstructure arrangements for desired semiconducting device performance. Here, ultra‐uniform hole‐transporting material (HTM) by self‐assembling COOH‐functionalized P3HT (P3HT‐COOH) is fabricated, on which near single crystal quality perovskite thin film can be grown. In particular, the self‐assembly approach facilitates the P3HT‐COOH molecules to form an ordered and homogeneous monolayer on top of the indium tin oxide (ITO) electrode facilitate the perovskite crystalline film growth with high quality and preferred orientations. After detailed spectroscopy and device characterizations, it is found that the carboxylic acid anchoring groups can down‐shift the work function and passivate the ITO surface, retarding the interface carrier recombination. As a result, the device made with the self‐assembled HTM show high open‐circuit voltage over 1.10 V and extend the lifetime over 4,300 h when storing at 30% relative humidity. Moreover, the cell works efficiently under much reduced light power, making it useful as power source under dim‐light conditions. The demonstration suggests a new facile way of fabricating monolayer HTM for high efficiency perovskite devices, as well as the interconnecting layer needed for tandem cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Symmetry‐Breaking Strategy Yields Dopant‐Free Small Molecule Hole Transport Materials for Inorganic Perovskite Solar Cells with 20.58% Efficiency and Outstanding Stability

Abstract Inorganic perovskites are known for their excellent photothermal stability; however, the photothermal stability of all‐inorganic n‐i‐p perovskite solar cells (PSCs) is compromised due to ion diffusion and free radical‐induced degradation caused by the use of doped spiro‐OMeTAD hole transport materials (HTMs). In this study, two isomeric donor–acceptor–donor (D–A–D) type small molecules, namely HBT and HiBT, were developed and used as dopant‐free HTMs, using 2,1,3‐benzothiadiazole or benzo[d][1,2,3]thiadiazole as acceptor moieties. The HiBT molecule, with its symmetry‐breaking features, exhibits a large dipole moment, enhanced coordination‐active sites, and a well‐aligned energy level structure, all of which contribute to passivating perovskite surface defects and improving free charge separation. As a result, inorganic CsPbI 3 PSCs with HiBT HTM achieved an impressive power conversion efficiency (PCE) of 20.58%, the highest reported for dopant‐free HTM‐based inorganic PSCs. Moreover, the enhanced hydrophobic properties of HiBT molecules, coupled with their ability to passivate perovskite surface defects, contribute to significantly improved device stability. The unencapsulated devices based on HiBT HTM retained over 83% and 80% of their initial efficiency after being stored at 85 °C for 50 days and undergoing maximum power point (MPP) tracking at 85 °C for 1100 h, respectively. These results highlight that the symmetry‐breaking strategy is an exceptionally effective approach for designing efficient, dopant‐free small molecule HTMs, significantly contributing to both the high efficiency and enhanced stability of all‐inorganic PSCs.

Chemistry↗
DOE OSTI2021

Organic Hole Transport Material Ionization Potential Dictates Diffusion Kinetics of Iodine Species in Halide Perovskite Devices

Iodine-containing volatiles are major degradation products of halide perovskite materials under irradiation, yet iodine diffusion kinetics into and throughout organic hole transport materials (HTMs) and consequent reactions are largely unexplored. In this work, we modify the Ca:O 2 corrosion test to Ag:I 2 to quantify I 2 transmission rates through common organic HTMs. We observe I 2 permeability to inversely correlate with HTM ionization energy, or the highest occupied molecular orbital (HOMO) energy. Tracking electronic conductance during exposure to I 2 confirms shallow HOMO HTMs are strongly oxidized (i.e., doped), leading to substantial I 2 uptake and increased transmission rates. Finally, relationships between HOMO level, doping, and transmission rate are maintained when methylammonium lead triiodide (MAPbI 3 ) photolysis products are the only source of iodine. While HTM energetics influence the initial performance of halide perovskite devices by selective charge extraction, our results further suggest they will affect device stability; deeper HOMO energy HTMs will suppress iodine migration and associated degradation mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Super Flexible Transparent Conducting Oxide-Free Organic–Inorganic Hybrid Perovskite Solar Cells with 19.01% Efficiency (Active Area=1 cm 2 )

Highly efficient organic-inorganic hybrid perovskite solar cells (OIHP-SCs) are often fabricated on a transparent conducting oxide (TCO) substrate such as indium tin oxide (ITO). However, the presence of TCOs is disadvantageous to the development of flexible OIHP-SCs due to the brittle nature of ITO which is easily breakable during bending. Herein, a flexible TCO-free OIHP-SC is demonstrated by using lithium bis(trifluoromethane)sulfonimide (Li-TFSI) as a codopant for the single-layer graphene transparent conducting electrode and poly(triarylamine) hole-transporting material (HTM) on a flexible polydimethylsiloxane substrate. The optical and electrical properties of the Li-TFSI-doped graphene substrate are measured by controlling the doping amount and the best conditions for charge extraction are established at a doping concentration of 20 mm Li-TFSI, thus optimizing the device photovoltaic performance. As a result, a highest power conversion efficiency of 19.01% is demonstrated by the flexible TCO-free OIHP-SC devices with an active area of 1 cm 2 . In addition, the flexible TCO-free OIHP-SCs exhibit good bending stability after 5000 bending cycles at radii of 6, 4, and 2 mm and excellent light soaking stability under 1 Sun light intensity over 1000 h as opposed to the poor stability when using poly(3,4-ethylenedioxythiophene) polystyrene sulfonate as the HTM.

14 SOLAR ENERGY↗
DOE OSTI2024

Photo-doping of spiro-OMeTAD for highly stable and efficient perovskite solar cells

A widely used component of high-efficiency perovskite solar cells (PSCs) is the molecular hole-transport material (HTM) spiro-OMeTAD. This organic solid needs to be p-doped to acquire sufficient hole conductivity. However, the conventional doping method using LiTFSI in the air is slow, sensitive to the environment, and may lead to the deterioration of the PSCs by unintended oxidation or dopant migration. It is thus highly desirable to develop fast doping approaches that avoid exposing the PSC to ambient air and easy-to-move dopant ions. Here, we report here that light absorption by spiro-OMeTAD itself triggers redox photochemistry that has so far been ignored. Strikingly, we found that Y(III) or La(III)-tBP complexes catalyze the symmetry-breaking charge separation of photo-excited spiro-OMeTAD, resulting in the efficient p-doping of the HTM. Using this photo-redox process, we realize PSCs with superior stability over cells using conventional doping that show no degradation under continuous illumination over 1,000 h.

14 SOLAR ENERGY↗
DOE OSTI2022

Experimental investigation of low velocity and high temperature solid particle impact erosion wear

Next generation Concentrating Solar Power (CSP) plants utilizing solid particles as the heat transfer medium (HTM) are expected to achieve greater operational efficiencies. However, the erosion from the solid particles can cause significant damage to component materials. Low particle speeds (1–2 m/s) are proposed as a means of preventing excessive damage to containment materials. Within the current investigation, solid particle erosion of three potential containment materials, stainless-steel grade 316L, a nickel alloy (Inconel 740H), and a refractory material (Tufcrete 60 M), are examined at a particle impact speed of 1.6 m/s. CarboBead-HSP 40/70 particles, a candidate HTM for CSP systems, impact the specimens at a relatively high impact angle of 60° based on containment design criteria. Experiments were conducted at ambient temperature and 800 °C to examine erosion of the materials at very low impact speeds and determine how temperature effects erosion. Initial results revealed surprising outcomes inconsistent with available literature: ambient temperature erosion of SS316L is an order of magnitude lower than IN740H, but erosion (erosion-corrosion) of SS316L at 800 °C surpasses IN740H by two orders of magnitude. Furthermore, results suggest removal of oxide layers (erosion-corrosion) is responsible for the significant erosion that was observed even at these low particle speeds.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tin–Lead Alloying for Efficient and Stable All-Inorganic Perovskite Solar Cells

Cesium containing all-inorganic perovskites have received considerable interest in photovoltaics research because of their potential for improved stability compared to their organic-inorganic hybrid counterparts. However, the inorganic perovskites studied thus far still suffer from lower power conversion efficiency and long-term instability, due to an unfavorable bandgap and either phase instability or air-sensitivity. Herein, A strategy to mitigate these concerns is investigated by alloying tin and lead on the B site to form tin-lead alloyed low-bandgap (~1.34 eV) inorganic CsSn 0.3 Pb 0.7 I 3 perovskites. Solar cells made using this material in an inverted full-structured architecture with a PEDOT:PSS hole transport materials (HTM) attain power conversion efficiency (PCE) up to 9.41% (stabilized PCE 7.23%). Furthermore, a simple HTM-free device without PEDOT:PSS layer is demonstrated more stable than the full-structured device and exhibits a PCE of 7.60% (stabilized PCE 7.31%) – the highest efficiency to date for an inorganic perovskite with a bandgap below 1.40 eV. This simplified device structure shows good reproducibility and stability. Finally, this work provides a possible route for fabricating low-cost, high stability devices with competitive efficiencies.

14 SOLAR ENERGY↗
DOE OSTI2020

Low Threshold Voltages Electrochemically Drive Gold Migration in Halide Perovskite Devices

The constituent ions of halide perovskite materials are mobile in the solid state and known to participate in reduction/oxidation reactions. Yet few parameters related to electrochemical processes occurring within devices have been carefully determined. Here, we characterize such reactions in model MAPbI3 perovskite devices, and we quantify threshold voltages for key reactions. Gold is oxidized and mobilized under nitrogen, in the dark, at the MAPbI3/Au interface at 0.8 V. When this interface is buffered with the organic hole transport material (HTM), 2,2',7,7'-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene, MAPbI3 begins to degrade at 1.2 V; degradation liberates ions that subsequently enable Au migration. Thresholds are insensitive to MAPbI3 thickness or choice of organic HTM or oxide cathode, which suggests that these reactions are driven electrochemically; the electric field across the device is less important. These results have profound implications for understanding in operando degradation pathways of optoelectronic perovskite devices that are varied in terms of interface structures, active material compositions, and ranges of external stressors.

42 ENGINEERING↗
DOE OSTI2022

Photoactivated p-Doping of Organic Interlayer Enables Efficient Perovskite/Silicon Tandem Solar Cells

Solution-processed organic semiconductor layers on rough surfaces tend to vary widely in thickness, significantly hindering charge extraction in relevant optoelectronic devices. Herein, we report the photoactivated p-doping of hole-transporting material (HTM) to enhance hole extraction for (textured) perovskite/silicon tandem solar cells, making the device performance less sensitive to the variation of hole transport layer thickness. We used the ionic compound 4-isopropyl-4'-methyldiphenyliodonium tetrakis(penta-fluorophenyl-borate) (DPI-TPFB) as a p-type dopant in poly(triaryl amine) (PTAA), which we used as the HTM. We observed that light soaking DPI-TPFB-doped PTAA shows approximately 22 times higher conductivity compared with an undoped PTAA film, which translated into an improved fill factor (FF) for tandem solar cells. Our tandem solar cells achieved an ~80% FF and 27.8% efficiency and operated at their maximum power point for 200 h without loss of performance, in addition to retaining ~83% of initial performance over a month of operation in an outdoor environment.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,S↗
DOE OSTI2023

A Si-Substituted Spirobifluorene Hole-Transporting Material for Perovskite Solar Cells

Hybrid organic-inorganic perovskite solar cells (PSCs) have shown promise for next-generation photovoltaics. Here, this study presents a simple approach for enhancing the performance and stability of PSCs by substituting the center carbon atom of the common hole transport material (HTM) Spiro-MeOTAD with a silicon atom. This modification, termed Si-Spiro, results in an increased hole mobility. A density functional theory simulation indicates that the enhanced hole mobility is due to the structural change of Si-Spiro. Electron beam-induced current microscopy measurements indicate improved charged extraction at the Si-Spiro/perovskite interface. A power conversion efficiency of 22.5% is achieved in Si-Spiro-based PSCs, outperforming standard Spiro-MeOTAD. Additionally, Si-Spiro-based PSCs demonstrate enhanced stability, maintaining over 90% of performance over 120 h of one-sun operation. Depth-profiling X-ray photoelectron spectroscopy revealed that Si-Spiro effectively blocks metal ion migration, which contributes to its enhanced stability. The findings suggest that Si-Spiro could be promising a HTM for high-performing, stable PSCs.

14 SOLAR ENERGY↗
DOE OSTI2024

De Novo Design of Spiro-Type Hole-Transporting Material: Anisotropic Regulation Toward Efficient and Stable Perovskite Solar Cells

2,2',7,7'-Tetrakis(N,N-di-p-methoxyphenyl)-amine-9,9'-spirobifluorene (Spiro-OMeTAD) represents the state-of-the-art hole-transporting material (HTM) in n-i-p perovskite solar cells (PSCs). However, its susceptibility to stability issues has been a long-standing concern. In this study, we embark on a comprehensive exploration of the untapped potential within the family of spiro-type HTMs using an innovative anisotropic regulation strategy. Diverging from conventional approaches that can only modify spirobifluorene with single functional group, this approach allows us to independently tailor the two orthogonal components of the spiro-skeleton at the molecular level. The newly designed HTM, SF-MPA-MCz, features enhanced thermal stability, precise energy level alignment, superior film morphology, and optimized interfacial properties when compared to Spiro-OMeTAD, which contribute to a remarkable power conversion efficiency (PCE) of 24.53% for PSCs employing SF-MPA-MCz with substantially improved thermal stability and operational stability. Note that the optimal concentration for SF-MPA-MCz solution is only 30 mg/ml, significantly lower than Spiro-OMeTAD (>70 mg/ml), which could remarkably reduce the cost especially for large-area processing in future commercialization. This work presents a promising avenue for the versatile design of multifunctional HTMs, offering a blueprint for achieving efficient and stable PSCs.

14 SOLAR ENERGY↗