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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bottom-up assessment of industrial heat pump applications in U.S. Food manufacturing

Decarbonization of the industrial process heat supply through electrification could contribute significantly to climate change mitigation efforts. In the U.S. industry, thermal processes accounted for more than two-thirds of the total final energy demand in 2021. Cross-cutting electrification technologies like industrial heat pumps are suitable for the process heat supply to several industrial unit operations in a sustainable way while also improving overall energy efficiency. This study employs a bottom-up approach to investigate the techno-enviro-economic potentials of deploying high-temperature and steam-generating heat pumps in the major U.S. food manufacturing sectors in different timeframes. The results show that the annual technical potential energy and CO 2 savings by electrifying process heat supply are 325 PJ (or approximately 20% of the total final energy demand in U.S. food manufacturing) and 31 MtCO 2 (equivalent to the annual CO 2 emissions from over 6 million cars in the U.S.) in 2050, respectively; however, these incur additional costs in each sector. Although there may be individual cost-effective opportunities for electrifying heat supply in specific industrial sites, the overall costs are estimated to be high in the food sectors due to the large disparity between electricity and natural gas prices and low heat source temperatures. To overcome the identified techno-economic barriers, comprehensive action plans for different stakeholders are needed. In conclusion, this study provides novel insights that should inform policymakers’ and executives’ decisions about the electrification of the current and future U.S. industrial heat supply in relevant industrial sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

(3-Aminopropyl)trimethoxysilane Surface Passivation Improves Perovskite Solar Cell Performance by Reducing Surface Recombination Velocity

We demonstrate reduced surface recombination velocity (SRV) and enhanced power-conversion efficiency (PCE) in mixed-cation mixed-halide perovskite solar cells by using (3-aminopropyl)trimethoxysilane (APTMS) as a surface passivator. We show the APTMS serves to passivate defects at the perovskite surface, while also decoupling the perovskite from detrimental interactions at the C 60 interface. We measure a SRV of ~125 ± 14 cm/s, and a concomitant increase of ~100 meV in quasi-Fermi level splitting in passivated devices compared to the controls. We use time-resolved photoluminescence and excitation-correlation photoluminescence spectroscopy to show that APTMS passivation effectively suppresses non-radiative recombination. We show that APTMS improves both the fill factor and open-circuit voltage (V OC ), increasing V OC from 1.03 V for control devices to 1.09 V for APTMS-passivated devices, and leads to a PCE increase from 15.90% to 18.03%. Here, we attribute the enhanced performance to reduced defect density resulting in suppressed nonradiative recombination and lower SRV at the perovskite/transport layer interface.

14 SOLAR ENERGY↗
NASA NTRS2006

Studies of acoustic-electric feed-throughs for power transmission through structures

There are numerous engineering design problems where the use of wires to transfer power and communicate data thru the walls of a structure is prohibitive or significantly difficult that it may require a complex design. Using physical feedthroughs in such systems may make them susceptible to leakage of chemicals or gasses, loss of pressure or vacuum, as well as difficulties in providing adequate thermal or electrical insulation. Moreover, feeding wires thru a wall of a structure reduces the strength of the structure and makes the structure prone to cracking due to fatigue that can result from cyclic loading and stress concentrations. One area that has already been identified to require a wireless alternative to electrical feedthroughs is the container of the Mars Sample Return Mission, which will need wireless sensors to sense a pressure leak and to avoid potential contamination. The idea of using elastic or acoustic waves to transfer power was suggested recently by [Y. Hu, et al., July 2003]. This system allows for the avoidance of cabling or wiring. The technology is applicable to the transfer of power for actuation, sensing and other tasks inside any sealed container or vacuum/pressure vessel. An alternative approach to the modeling presented previously [Sherrit et a., 2005] used network analysis to solve the same problem in a clear and expandable manner. Experimental tests on three different designs of these devices were performed. The three designs used different methods of coupling the piezoelectric element to the wall. In the first test the piezoelectric material was bolted using a backing structure. In the second test the piezoelectric was clamped after the application of grease and finally the piezoelectric element was attached using a conductive epoxy. The mechanical clamp with grease produced the highest measured efficiency of 53% however this design was the least practical from a fabrication viewpoint. The power transfer efficiency of conductive epoxy joint was 40% and the stress bolts (12%).

ultrasonics↗
DOE OSTI2021

Vehicle Technologies and Hydrogen and Fuel Cell Technologies Research and Development Programs Benefits Assessment Report for 2020

The U.S. Department of Energy’s Vehicle Technologies and Hydrogen and Fuel Cell Technologies Offices (VTO and HFTO) support research and development of efficient and sustainable transportation technologies that will improve energy efficiency, minimize emissions, and enable America to use less petroleum. VTO and HFTO regularly revisit and update relevant research and development goals and areas of emphasis in response to the latest technological advancements and in alignment with current national priorities. As such, analyses of expected benefits resulting from VTO and HFTO investments and anticipated goal achievements are updated periodically and will be again for 2021 in the context of the latest national-level transportation decarbonization goals. The analysis in the present report is based on technical progress goals established in VTO and HFTO in the years immediately prior to and including 2020, and it summarizes the estimated energy and emissions benefits corresponding to achievement of those goals. The goals span research activities on batteries, electric drive technologies (EDT), combustion, lightweight materials, fuel cells, and hydrogen storage. The evaluation includes detailed analyses into the benefits of technology improvements on the U.S. light-duty (LD) vehicle fleet and separately on the U.S. medium- and heavy-duty (MDHD) vehicle fleet. This report summarizes the outcomes from each of these analyses both independently and in combination.

08 HYDROGEN↗
DOE OSTI2025

Advanced Processing of Coal and Coal Waste to Produce Graphite for Fast-Charging Lithium-Ion Battery Anode

The University of North Dakota (UND) Energy & Environmental Research Center (EERC), in collaboration with the UND Center for Process Engineering Research (CPER), conducted a project to validate two technologies capable of converting North Dakota lignite and lignite coal waste to high-quality graphite for fast-charging lithium-ion battery (LIB) anode. The project was conducted over about 3 years from April 7, 2022, to July 6, 2025. The two technological paths pursued in this project include path A – direct conversion of coal or coal waste to graphite by the upgraded carbon ores to products (UCOP) process being developed at the EERC and path B – lignite-derived coal tar pitch (CTP) conversion to graphite (CTP2G) process being developed at CPER. The results from this project validate the two technological approaches and are expected to be an integral part of a portfolio of emerging technologies for making high-quality graphite not only from North Dakota lignite, but from all ranks of U.S. domestic coal and coal waste resources. The quality of the graphite produced by these technologies is high enough for various applications, including batteries for the fast-growing electric vehicle industry, energy storage applications, electric arc furnace electrodes for steel production, and graphene production, among others. Although the two technologies can produce high-quality graphite, they are fundamentally different in that the UCOP technology provides a direct path to transform coal to graphite, while the CTP2G technology needs to go through a CTP intermediate and a coking process for the intermediate, which requires a special facility to accomplish. For application in the industry, the UCOP process is designed to be more flexible, with feedstock to include potentially any carbonaceous material such as all coal ranks and biochar, while the CTP2G process is designed to utilize CTP as the starting precursor. The key project accomplishments include the following: • Successful preparation of high-quality synthetic graphite from North Dakota lignite coal/coal wastes and lignite-derived CTP. • Patent application has been filed for the UCOP process and an internal invention disclosure has been filed for the CTP2G process. • The produced graphite performs better than a commercial battery-grade sample in LIB coin cells, especially fast-charging capability, stability, and long-duration cycling. • Coin-type Li-ion half-cells with CTP2G graphite showed excellent performance, with >370 mAh/g capacity, >90% initial coulombic efficiency, and 93%/67% retention at 1C/2C rate, which outperforms commercial graphite in charging speed, stability, and cycling. • Results of fabricated 18650 cells were consistent with the observations in coin cells. • Preliminary techno-economic analysis (TEA) estimates for the UCOP technology indicate a manufacturing cost of about $\$$39/kg based on 50-metric ton/year capacity. • Preliminary TEA estimates for the CTP2G technology indicate a market price of about $\$$7107/ton ($\$$7/kg) based on 22,000-ton/year production capacity.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Metal-Supported Ceria Electrolyte-based SOFC Stack for Scalable, Low-Cost, High-Efficiency and Robust Stationary Power Systems (Final Report)

This is the end of project report for the DOE Project DE-FE-0027844 “Metal-Supported Ceria Electrolyte-based SOFC Stack for Scalable, Low-Cost, High-Efficiency and Robust Stationary Power Systems”. The objectives of the project were to develop several technologies required for the mass adoption of Solid Oxide Fuel Cell systems for medium to large power generation applications. The key achievements of this project were: 1) Development of fuel cells with complete internal fuel reforming capability. 2) Fuel cell power scale up with production of cells with larger active areas. 3) Assembly of an integrated 5 kW modular stack platform capable of installation into medium to large power systems. 4) Demonstration of a 10 kW Fuel Cell Power System utilizing the integrated 5 kW modular stack platform. 5) Cost modelling to show system cost of $1,500/kW are achievable at production volumes. 6) Development of cathode air poison getters for reduced degradation and extended fuel cell life. 7) Assessment of fuel poison on anode degradation, particularly poisons frequently produced from the process of gasification of coal. The Cummins led Voice of Customer (VOC) work identified several significant markets for natural gas powered fuel cell systems, where the end customer is interested in reducing energy consumption and emissions, or increasing reliability of electrical supply. Data centers and truck Auxiliary Power Units (APU) were highlighted as 2 key future markets for fuel cell systems.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Optimal Efficiency and Operational Cost Savings: A Framework for Automated Rooftop PV Placement

Residential energy consumers are charged based on a utility rate structure, such as net metering or feed-in tariff. To lower consumers' electricity bills, expensive batteries are deployed to reduce the electricity fed from the grid during peak hours. However, strategic photovoltaic (PV) panel placement enables the reduction of operational energy cost while considering the spatial feasibility and efficiency for hosting rooftop PV. In this paper, we present a framework to automatically identify the optimal location of rooftop PV panels on residential buildings. Our framework integrates multiple workflows, including energy and environmental simulation, parametric modeling, and optimization to identify the ideal location of PV panels to balance the demand and supply at a building and community scale. These workflows are linked using the Grasshopper plug-in for Rhinoceros CAD software. The framework includes two different workflows, each satisfying a target for optimal PV placement: (a) maximizing PV panel efficiency, where users aim to maximize energy generation, and (b) minimizing operational energy cost, where "best'' panels are selected considering utility rates for operational energy cost. Our framework is demonstrated in a residential community in Fort Collins, Colorado, to generate the optimal PV placement for each of the two aforementioned targets. Results from the two workflows are compared to illustrate the effect of PV location and orientation on solar energy production efficiency and operational energy cost. The developed workflows are introduced as tools within the Grasshopper plug-in to investigate the solar potential of rooftop PV panels while taking into account factors such as contextual shading, utility rate structures, and buildings' energy demand profiles.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Thermal Conversion of Ultrathin Nickel Hydroxide for Wide Band Gap 2D Nickel Oxides

Wide band gap (WBG) semiconductors (E g > 2.0 eV) are integral to the advancement of next-generation electronics, optoelectronics, and power industries owing to their capability for high-temperature operation, high breakdown voltage, and efficient light emission. Enhanced power efficiency and functional performance can be attained through miniaturization, specifically via the integration of device fabrication into a two-dimensional (2D) structure enabled by WBG 2D semiconductors. However, as an essential subgroup of WBG semiconductors, 2D transition metal oxides (TMOs) remain largely underexplored in terms of physical properties and applications in 2D optoelectronic devices, primarily due to the scarcity of sufficiently large 2D crystals. Thus, our goal is to develop synthesis pathways for 2D TMOs possessing large crystal domains (e.g., >10 μm), expanding the 2D TMO family and providing insights for future engineering of 2D TMOs. Here, we demonstrate the synthesis of WBG 2D nickel oxide (NiO) (E g > 2.7 eV) thermally converted from 2D nickel hydroxide (Ni(OH) 2 ) with a lateral domain size larger than 10 μm. Moreover, the conversion process is investigated using various microscopic techniques, such as atomic force microscopy, Raman spectroscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy, providing significant insights into morphology and structural variations under different oxidative conditions. The electronic structure of the converted Ni x O y is further investigated using multiple soft X-ray spectroscopies, such as X-ray absorption and emission spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Short-circuit current density imaging of crystalline silicon solar cells via lock-in thermography: Robustness and simplifications

Spatially resolved determination of solar cell parameters is beneficial for loss analysis and optimization of conversion efficiency. One key parameter that has been challenging to access by an imaging technique on solar cell level is short-circuit current density. This work discusses the robustness of a recently suggested approach to determine short-circuit current density spatially resolved based on a series of lock-in thermography images and options for a simplified image acquisition procedure. For an accurate result, one or two emissivity-corrected illuminated lock-in thermography images and one dark lock-in thermography image have to be recorded. The dark lock-in thermography image can be omitted if local shunts are negligible. Furthermore, it is shown that omitting the correction of lock-in thermography images for local emissivity variations only leads to minor distortions for standard silicon solar cells. Hence, adequate acquisition of one image only is sufficient to generate a meaningful map of short-circuit current density. Beyond that, this work illustrates the underlying physics of the recently proposed method and demonstrates its robustness concerning varying excitation conditions and locally increased series resistance. Experimentally gained short-circuit current density images are validated for monochromatic illumination in comparison to the reference method of light-beam induced current.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2013

High-Efficiency Nested Hall Thrusters for Robotic Solar System Exploration

This work describes the scaling and design attributes of Nested Hall Thrusters (NHT) with extremely large operational envelopes, including a wide range of throttleability in power and specific impulse at high efficiency (>50%). NHTs have the potential to provide the game changing performance, powerprocessing capabilities, and cost effectiveness required to enable missions that cannot otherwise be accomplished. NHTs were first identified in the electric propulsion community as a path to 100- kW class thrusters for human missions. This study aimed to identify the performance capabilities NHTs can provide for NASA robotic and human missions, with an emphasis on 10-kW class thrusters well-suited for robotic exploration. A key outcome of this work has been the identification of NHTs as nearly constant-efficiency devices over large power throttling ratios, especially in direct-drive power systems. NHT systems sized for robotic solar system exploration are predicted to be capable of high-efficiency operation over nearly their entire power throttling range. A traditional Annular Hall Thruster (AHT) consists of a single annular discharge chamber where the propellant is ionized and accelerated. In an NHT, multiple annular channels are concentrically stacked. The channels can be operated in unison or individually depending on the available power or required performance. When throttling an AHT, performance must be sacrificed since a single channel cannot satisfy the diverse design attributes needed to maintain high thrust efficiency. NHTs can satisfy these requirements by varying which channels are operated and thereby offer significant benefits in terms of thruster performance, especially under deep power throttling conditions where the efficiency of an AHT suffers since a single channel can only operate efficiently (>50%) over a narrow power throttling ratio (3:1). Designs for 10-kW class NHTs were developed and compared with AHT systems. Power processing systems were considered using either traditional Power Processing Units (PPU) or Direct Drive Units (DDU). In a PPU-based system, power from the solar arrays is transformed from the low voltage of the arrays to the high voltage needed by the thruster. In a DDU-based system, power from the solar arrays is fed to the thruster without conversion. DDU-based systems are attractive for their simplicity since they eliminate the most complex and expensive part of the propulsion system. The results point to the strong potential of NHTs operating with either PPUs or DDUs to benefit robotic and human missions through their unprecedented power and specific impulse throttling capabilities. NHTs coupled to traditional PPUs are predicted to offer high-efficiency (>50%) power throttling ratios 320% greater than present capabilities, while NHTs with direct-drive power systems (DDU) could exceed existing capabilities by 340%. Because the NHT-DDU approach is implicitly low-cost, NHT-DDU technology has the potential to radically reduce the cost of SEP-enabled NASA missions while simultaneously enabling unprecedented performance capability.

Hofer, Richard R.↗
DOE OSTI2015

Highly efficient nonprecious metal catalyst prepared with metal–organic framework in a continuous carbon nanofibrous network

Fuel cell vehicles, the only all-electric technology with a demonstrated >300 miles per fill travel range, use Pt as the electrode catalyst. The high price of Pt creates a major cost barrier for large-scale implementation of polymer electrolyte membrane fuel cells. Nonprecious metal catalysts (NPMCs) represent attractive low-cost alternatives. However, a significantly lower turnover frequency at the individual catalytic site renders the traditional carbon-supported NPMCs inadequate in reaching the desired performance afforded by Pt. Unconventional catalyst design aiming at maximizing the active site density at much improved mass and charge transports is essential for the next-generation NPMC. We report here a method of preparing highly efficient, nanofibrous NPMC for cathodic oxygen reduction reaction by electrospinning a polymer solution containing ferrous organometallics and zeolitic imidazolate framework followed by thermal activation. The catalyst offers a carbon nanonetwork architecture made of microporous nanofibers decorated by uniformly distributed high-density active sites. In a single-cell test, the membrane electrode containing such a catalyst delivered unprecedented volumetric activities of 3.3 A∙cm -3 at 0.9 V or 450 A∙cm -3 extrapolated at 0.8 V, representing the highest reported value in the literature. Improved fuel cell durability was also observed.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

A Straightforward Model for Quantifying Local pH Gradients Governing the Oxygen Evolution Reaction

The production and consumption of protons by an electrocatalyst will, under certain conditions, generate localized microenvironments with properties distinct from those of the bulk solution. These local properties are particularly impactful for reactions involving proton-coupled electron transfer, where the generation of locally basic or acidic environments may significantly influence the energy efficiency and reaction selectivity of the electrocatalyst. Whereas local pH environments have been observed and characterized in reductive half-reactions, including the CO 2 reduction and hydrogen evolution reactions, the incompatibility of conventional techniques and materials has limited studies in oxidative half-reactions, including the oxygen evolution reaction (OER), which provides the reducing equivalents for solar-to-fuels electrolysis. With the straightforward parameters bulk pH, buffer composition and pK a , and mass transport, we develop a model for describing local pH as a function of current density regardless of the microscopic details of the mechanism. Using an acid-stable PbO x OER catalyst, we observe the formation and dissipation of pH gradients during the OER and validate the model with voltammetric and potentiometric studies. Here, the model predicts how local acidic environments can develop over a narrow OER current density window, thus providing further motivation for the development of OER catalysts that are stable to acid, even when operating in basic aqueous conditions. More generally, the model is not restricted to the OER and is useful for determining the onset of local pH gradients for other electrocatalytic reactions that involve the consumption or generation of protons in energy conversion reactions.

Anions↗
DOE OSTI2023

Hydrogen Fuel Cell Electric Bus (FCEB) Evaluations in US Public Transit Service

The National Renewable Energy Laboratory (NREL) is a Department of Energy (DOE) national laboratory focused on renewable energy and energy efficiency. NREL has evaluated alternative fuel and advanced propulsion transit buses for DOE and the U.S. Department of Transportation's Federal Transit Administration (FTA). These evaluations are focused on determining the status of fuel cell systems and the corresponding infrastructure in transit applications to help DOE and FTA assess the progress toward technology readiness. For the last 19 years NREL has evaluated FCEBs in service around the United States and in Canada. The results of these evaluations have been published in numerous reports that compare FCEB performance to conventional technology as well as document the implementation experience and lessons learned by the transit agencies and their demonstration teams. Currently, 70 fuel cell buses are in active service in the US and 66 FCEBs are in development. NREL is evaluating a subset of the active FCEBs that includes three transit agencies demonstrating 25 fuel cell electric buses in California. One bus has exceeded 35,000 hours in service and 12 have exceeded 25,000 hours. Fuel economy for the current generation of FCEBs has improved 35% over the previous generation and is double that of conventional buses. Maintenance cost for FCEBs is equivalent to diesel and BEBs. The most up-to-date performance results will be presented, including fuel economy, availability, reliability, and operational costs.

bus↗
DOE OSTI2017

Collimated thermal radiation transfer via half Maxwell's fish-eye lens for thermophotovoltaics

Thermophotovoltaics (TPV) convert heat into electricity by capturing thermal radiation with a photovoltaic (PV) cell, ideally at efficiencies of 50% or more. However, excess heating of the PV cell from close proximity to the emitter substantially reduces the system efficiency. In this paper, we theoretically develop and numerically demonstrate an approach to fundamentally improving TPV systems that allow for a much greater separation of an emitter and a receiver. Thus, we solve the excess heating dilemma, required for achieving theoretically high efficiencies. It consists of a spherically graded index lens known as Maxwell's Fish-Eye (MFE) structure, capable of collimating hemispherical emission into a much narrower range of angles, close to the normal direction. To fully characterize the power radiation profile of the MFE, we perform finite-difference time-domain simulations for a quarter MFE and then map it onto a Gaussian beam approximation. The modeled beam properties are subsequently used to study a half MFE. In an optimized half MFE design, 90% of all thermal photons reach a receiver at a distance of 100 λ; by comparison, only 15.6% of a blackbody emitter reach a receiver in the same geometry. It is also shown that the emission achieved by a half MFE can lead to a photon recycling rate above 95% for below bandgap photons at an emitter-receiver separation of 100 λ. Finally, by applying a half MFE, the absolute TPV efficiency can be improved from 5.74% to 37.15%, which represents a significant step forward in realizing high-efficiency TPV systems.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al{sub 2}O{sub 3}

The greatest challenge for improving the power conversion efficiency of Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (V{sub OC}). Probable leading causes of the V{sub OC} deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al{sub 2}O{sub 3} layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al{sub 2}O{sub 3} interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased V{sub OC} resulting from the modification of the heterojunction interface as a result of ALD-Al{sub 2}O{sub 3} treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced V{sub OC} even in such devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Novel High Efficient Organic Photovoltaic Materials

In man's mission to the outer space or a remote site, the most abundant, renewable, nonpolluting, and unlimited external energy source is light. Photovoltaic (PV) materials can convert light into electrical power. In order to generate appreciable electrical power in space or on the Earth, it is necessary to collect sunlight from large areas due to the low density of sunlight, and this would be very costly using current commercially available inorganic solar cells. Future organic or polymer based solar cells seemed very attractive due to several reasons. These include lightweight, flexible shape, ultra-fast optoelectronic response time (this also makes organic PV materials attractive for developing ultra-fast photo detectors), tunability of energy band-gaps via molecular design, versatile materials synthesis and device fabrication schemes, and much lower cost on large-scale industrial production. It has been predicted that nano-phase separated block copolymer systems containing electron rich donor blocks and electron deficient acceptor blocks will facilitate the charge separation and migration due to improved electronic ultrastructure and morphology in comparison to current polymer composite photovoltaic system. This presentation will describe our recent progress in the design, synthesis and characterization of a novel donor-bridge-acceptor block copolymer system for potential high-efficient organic optoelectronic applications. Specifically, the donor block contains an electron donating alkyloxy derivatized polyphenylenevinylene, the acceptor block contains an electron withdrawing alkyl-sulfone derivatized polyphenylenevinylene, and the bridge block contains an electronically neutral non-conjugated aliphatic hydrocarbon chain. The key synthetic strategy includes the synthesis of each individual block first, then couple the blocks together. While the donor block stabilizes the holes, the acceptor block stabilizes the electrons. The bridge block is designed to hinder the electron-hole recombination. Thus, improved charge separation is expected. In addition, charge migration will also be facilitated due to the expected nano-phase separated and highly ordered block copolymer ultrastructural. The combination of all these factors will result in significant overall enhancement of photovoltaic power conversion efficiency.

Sun, Sam↗
DOE OSTI2015

Influence of PbCl{sub 2} content in PbI{sub 2} solution of DMF on the absorption, crystal phase, morphology of lead halide thin films and photovoltaic performance in planar perovskite solar cells

In this paper, the influence of PbCl{sub 2} content in PbI{sub 2} solution of DMF on the absorption, crystal phase and morphology of lead halide thin films was systematically investigated and the photovoltaic performance of the corresponding planar perovskite solar cells was evaluated. The result revealed that the various thickness lead halide thin film with the small sheet-like, porous morphology and low crystallinity can be produced by adding PbCl{sub 2} powder into PbI{sub 2} solution of DMF as a precursor solution. The planar perovskite solar cell based on the 300-nm-thick CH{sub 3}NH{sub 3}PbI{sub 3−x}Cl{sub x} thin film by the precursor solution with the mixture of 0.80 M PbI{sub 2} and 0.20 M PbCl{sub 2} exhibited the optimum photoelectric conversion efficiency of 10.12% along with an open-circuit voltage of 0.93 V, a short-circuit photocurrent density of 15.70 mA cm{sup −2} and a fill factor of 0.69. - Graphical abstract: The figure showed the surface and cross-sectional SEM images of lead halide thin films using the precursor solutions: (a) 0.80 M PbI{sub 2}, (b) 0.80 M PbI{sub 2}+0.20 M PbCl{sub 2}, (c) 0.80 M PbI{sub 2}+0.40 M PbCl{sub 2}, and (d) 0.80 M PbI{sub 2}+0.60 M PbCl{sub 2}. With the increase of the PbCl{sub 2} content in precursor solution, the size of the lead halide nanosheet decreased and the corresponding thin films gradually turned to be porous with low crystallinity. - Highlights: • Influence of PbCl{sub 2} content on absorption, crystal phase and morphology of thin film. • Influence of perovskite film thickness on photovoltaic performance of solar cell. • Lead halide thin film with small sheet-like, porous morphology and low crystallinity. • Planar solar cell with 300 nm-thick perovskite thin film achieved PCE of 10.12%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dissipation Pathways in a Photosynthetic Complex

Determining how energy flows within and between molecules is crucial for understanding chemical reactions, material properties, and even vital processes such as photosynthesis. While the general principles of energy transfer are well established, elucidating the specific molecular pathways by which energy is funneled remains challenging, as it requires tracking energy flow in complex molecular environments. Here, we demonstrate how photon excitation energy is partially dissipated in the light-harvesting Fenna–Matthews–Olson (FMO) complex, mediating the excitation energy transfer from light-harvesting chlorosomes to the photosynthetic reaction center in green sulfur bacteria. Specifically, we isolate the contribution of the protein and specific vibrational modes of the pigment molecules to the energy dynamics. For this, we introduce an efficient computational implementation of a recently proposed theory of dissipation pathways for open quantum systems, based on second-order perturbation theory in the electronic couplings. Using it and a state-of-the-art FMO model with highly structured and chromophore-specific spectral densities, we demonstrate that energy dissipation is dominated by low-frequency modes (<800 cm –1 ) as their energy range is near-resonance with the energy gaps between electronic states of the pigments. We identify the most important modes for dissipation to be in-plane breathing modes (∼200 cm –1 ) of the bacteriochlorophylls in the complex. Conversely, far-detuned intramolecular vibrations with higher frequencies (>800 cm –1 ) play no role in dissipation. Interestingly, the FMO complex first needs to borrow energy from the environment to release excess photonic energy, indicating that the energy exchange between the system and thermal environment is not strictly unidirectional in time but involves a transient thermally activated step. Beyond their fundamental value, these insights can guide the development of artificial light-harvesting devices and, more broadly, engineer environments for chemical and quantum control tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗