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At least 55 records · Page 3

The role of native defects and their diffusivity in CdTe

CdTe is a leading thin-film technology for solar-cell applications. Basic features such as the optimum band gap of 1.5 eV and simple manufacturing process have been driving the research on improving the current record efficiency of 22% for CdTe solar cells toward the theoretical limit of 32%. Low p-type doping and short carrier lifetimes in the CdTe absorber have been suggested as the main limiting factors and attributed to defect compensation and carrier recombination. Understanding the role of point defects and impurities in CdTe is crucial to solving these problems. Despite many years of research, the sources of compensation and the microscopic recombination mechanisms are still unclear. By using hybrid density functional calculations with spin-orbit coupling and large supercells, we investigate the electronic properties, the formation energies, and the diffusivities of the native defects in CdTe. As possible sources of compensation for p-type conductivity, we discuss the structural and electronic properties of Cd interstitial, Te vacancies, and TeCd antisites. The stability of each defect is discussed in terms of both the defect formation energy and the migration barrier. We also address possible mechanisms that lead to non-radiative recombination.

14 SOLAR ENERGY↗

Impacts of Spatial Resolution in a High-Fidelity Capacity Expansion Model: An ERCOT Case Study

Capacity expansion models are important tools in examining the evolution of the electric power sector. Embedded in these tools are many modeling choices with consequential impacts on computational burden and associated analysis. In this study, we adjust the spatial resolution of the Regional Energy Deployment System (ReEDS) to understand the implications of higher-fidelity modeling on energy system projections and model solve times. The native ReEDS regions capture the contiguous United States in 134 balancing areas whereas the regions in the higher-resolution version are defined by over 3,000 U.S. counties. Using both resolutions, we conduct a case study of the Texas Interconnection (The Electric Reliability Council of Texas [ERCOT]) to explore differences in model projections and to inform appropriate applications of high spatial resolution in a large-scale, applied capacity expansion model.

county↗

Ahtna Tribal Energy Planning and Technical Assistance Project (Final Report)

Ahtna Intertribal Resource Commission (AITRC) provided technical assistance and capacity building activities for eight (8) tribal communities in the Ahtna region to: 1. reduce energy costs; 2. improve community wildfire readiness and biomass utilization; 3. provide local food security; and 4. reduce unemployment, poverty and outmigration in the Ahtna villages. AITRC provided community education on energy needs, conservation and efficiency, issues and options, assisted the tribes in identifying appropriate renewable energy systems, and increased their capacity to implement successful energy projects that employed local tribal members. AITRC also successfully assisted the member Tribes and Alaska Native Corporations in pursuing additional funding to advance their energy goals and projects, including Tribal Resiliency Planning, community biomass heating and wood resource assessment projects, and hydroelectric.

09 BIOMASS FUELS↗

Accurate point defect energy levels from non-empirical screened range-separated hybrid functionals: The case of native vacancies in ZnO

We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect levels for thermal and optical transitions in excellent agreement with available experiments and prior calculations that use empirical hybrid functionals. Furthermore, the ability of this non-empirical first-principles framework to accurately predict quantities of relevance to both bulk- and defect-level spectroscopy enables high-accuracy DFT calculations with non-empirical hybrid functionals for defect physics, at a reduced computational cost.

Defects↗

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗

Technical Assistance for Rural Alaska Tribal Energy Solutions (Final Technical Report)

The original intent of this project was to provide technical assistance (TA) to rural Tribal communities across all regions of Alaska with a focus on public infrastructure. The Alaska Native Tribal Health Consortium (ANTHC) met this goal by providing more than 48 instances of energy-related technical assistance to rural Alaska Native communities, many of which led to them securing funding and implementing new projects that contributed to reducing the high cost of energy. Additionally, the Department of Energy (DOE) Office of Indian Energy staff saw the benefits of the energy technical assistance services being provided by ANTHC and, recognizing the value of having a trusted tribal non-profit entity providing technical support to its membership, amended the project to include standardization of TA services, internal capacity building, and regional outreach. This amended scope allowed ANTHC to streamline and standardize its technical assistance process, provide outreach to rural Alaska Native communities about DOE and ANTHC’s technical assistance program, and improve the ability of staff to provide even higher quality technical deliverables in support of energy projects. Overall, this project was successful in using technical assistance to empower both rural Alaska Native communities and the Alaska Native Tribal Health Consortium to develop and deploy energy efficiency and renewable energy solutions that will reduce the extremely high energy cost burdens facing Tribal communities in Alaska.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Calista Energy Management Assistance Initiative

The Calista Energy Management Assistance Initiative (CEMAI) provided technical assistance and capacity building for 56 Tribal communities in the Calista Region of Alaska as an effort to reduce costs, improve operational efficiency, enhance human capacity, and job opportunities. CEMAI catalyzed and guided numerous efforts into a consolidated and effective initiative that brought rural energy best practices, economies of scale, operational efficiencies, human capacity, and economic development to the forefront. Calista Corporation (Calista) is one of thirteen Alaska Native Regional Corporations created under the Alaska Native Claims Settlement Act of 1971 (ANCSA) in the settlement of aboriginal land claims. Calista was incorporated in Alaska on June 12, 1972. The Calista Region covers Alaska’s Bethel and Kusilvak (formerly Wade Hampton) Census areas and includes 56 communities. Calista partnered with Nuvista Light and Electric Cooperative (Nuvista) on the Department of Energy, Office of Indian Energy (DOE-OIE), CEMAI project. Nuvista is a non-profit that seeks to reduce energy costs and provide renewable sources of energy to the people of western Alaska. It is founded and led by a non-profit, Tribe, Native Corporations (including Calista), energy organizations, and Alaska Native stakeholders in the Yukon-Kuskokwim Delta (YK-D) Region; covering the same service boundaries and communities served by Calista. This partnership allowed Calista to direct the project work with local energy experts to respond to community needs. In this arrangement, Calista added credibility and regional accountability while Nuvista added energy-specific expertise and skill set in project management. The delivery of the CEMAI Workplan included short-term or on-demand responses to specific technical assistance requests from communities in addition to longer-term strategically directed activities such as workshops, coordinated training, and capacity development efforts across the region. CEMAI’s Workplan aimed to enhance communities’ readiness for establishing renewable energy projects and implementing energy efficiency initiatives. The CEMAI objectives included: (1) Identifying common operational needs and improvement opportunities for entities with an energy interest or responsibility. (2) Providing access to multi-level expertise to address existing challenges. (3) Developing specialized training programs to build local capacity and community readiness. (4) Nurturing the creation of regional support networks. (5) Increasing access to regional, state, and federal energy initiatives, funding, and expertise. (6) Improving technical skills, provide livable wages, and job opportunities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Defect Chemistry and Hydrogen Transport in La/Sr-Based Oxyhydrides

Oxyhydrides in the series La 2 – y Sr y LiH 1 + y O 3 – y are attractive materials for solid-state hydride electrolytes. However, their chemical stability is poor, and thus far only La 2 LiHO 3 (y = 0) has been demonstrated in a working fuel cell. Using a first-principles approach to study defect chemistry and stability, we find that La 2 LiHO 3 can be stabilized over a range of H-rich, O-poor chemical conditions, while Sr 2 LiH 3 O has low stability. Here, defects are critical for ionic transport and for stability, particularly in Sr 2 LiH 3 O, in which anion antisites and H vacancies readily form. In fact, we show that the ground-state structure of Sr 2 LiH 3 O is inherently disordered. La 2 LiHO 3 has low conductivity, which we connect to the high formation energy of defects such as VO and OH that are necessary for hydride conduction. When Sr 2 LiH 3 O is grown under carefully selected conditions, V H + defects can be made prevalent; these defects give rise to much higher ionic conductivity than can be obtained in La 2 LiHO 3 . In general, we show that the choice of synthesis conditions is vital when seeking to optimize the stability and ionic conductivity of these oxyhydrides, thereby tailoring them for use in solid-state hydrogen fuel cells.

08 HYDROGEN↗

Hybrid biophysical systems for atmospheric CO 2 capture

Negative emissions technologies will be essential for limiting anthropogenic global temperature increases to 2 °C in the later years of the 21st century. Carbonic anhydrase (CA) metalloenzymes catalyze the otherwise slow conversion of CO 2 into carbonic acid (H 2 CO 3 ), suggesting their utility in the rapid hydration and downstream capture of dissolved CO 2 in aqueous media for a variety of CO 2 capture methods, such as thermal and pH swings and mineralization. The possibility of driving the rapid capture of CO 2 by catalyzing the CO 2 hydration bottleneck carries real potential for realizing efficient direct air capture (DAC) and direct ocean capture (DOC) systems. However, scaled application of CAs will be dependent on some way of economically sourcing the enzymes at volumes relevant to scaled DAC/DOC operations. In this perspective, we consider the prospect of catalyzing CO 2 hydration using a CA that is bound to the outer membrane of a cyanobacterial host, engineered constructs we call CyCAMs. Coupling extracellular CA expression to a marine, photosynthetic cyanobacterial host results in a CO 2 hydration catalyst that is continuously refreshed during the bacterial growth cycle, without the need for enzyme purification or harvesting steps. In the case of marine cyanobacteria, sunlight and the solutes native to seawater provide the respective energy, nutrients and sources of inorganic carbon essential to maintaining the bacterial population. We consider the potential impact of CA-mediated CO 2 hydration on a variety of DAC processes, with CO 2 mineralization explored as a primary use case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient Xml Interchange (exi) For Python (expy)

EXPy provides a native Python interface into the LF Energy EVerest V2G protocol stack. The protocol stack is implemented in C/C++ and compiled into shared object libraries. EXPy provides the Python Ctypes translation of the C/C++ libraries for use with pure Python software. This project eliminates the need for integrating Python with third-party communications applications and greatly reduces the code base and improves performance. The other major benefit is the ability for EXPy to support new EXI based protocols as additional V2G standards are produced (e.g. upgrade from ISO 15118-2 to ISO 15118-20).

Rohde, Kenneth [Idaho National Laboratory (INL), I↗

Togiak Heat Recovery Project

Togiak is one of hundreds of Alaskan Native, roadless communities only accessible by boat or plane. This project constructed a heat recovery (HR) system which pipes what was previously wasted heat generated at the power plant to four nearby community buildings. The power plant houses diesel fired generators which provide electricity to the community. This project designed and constructed the system that recovers a portion of the heat produced by the generators and pipes it to the end-user buildings. The heat recovery system integrates with each building’s internal heating system. The objective is to significantly reduce the heating costs in these four community facilities. By reducing the energy use and cost in these community facilities, the local economy is strengthened by keeping the funds inside the community that were formerly used to purchase imported fuel, thereby multiplying the impact of the energy cost reduction. Energy independence is enhanced and energy resilience is increased by reducing dependence on long fuel supply chains which are easily interrupted by unpredictable natural and man-made disasters such as earthquakes, climate change, road rail and sea accidents, etc.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Huslia Tribal Council Biomass Project: A Project to Increase Sustainability and Reduce Energy Costs in Huslia, AK

The Huslia Tribal Council (HTC) and the Tanana Chiefs Conference (TCC), partnering with the City of Huslia, the Yukon-Koyukuk School District, and Alaska Native Tribal Health Consortium, applied to the U.S. Department of Energy Office of Indian Energy for funding of a community biomass boiler system. The biomass system contributes to heating three community buildings in Huslia, Alaska with locally harvested fuels: the clinic, the water treatment plant/washeteria, and the school. The remaining heating needs are supported by in-building oil-fired boilers, burning imported heating fuel. Some issues, such as control set points on the oil boilers, need to be resolved before the biomass heating system is used at full capacity. The project objectives of the community biomass boiler system were cost reduction, carbon reduction, community resilience, and economic development. Once fully operational, the cost reduction from decreased fuel oil usage due to support from the biomass boiler system is expected to more than offset the cost of purchasing locally harvested biofuel, resulting in overall savings to the community. Locally sourced wood is considered carbon-neutral, so the biomass boiler system decreases the carbon footprint of heating the community buildings. The project increases resilience by decreasing dependence on heating oil brought in from elsewhere. Lastly, it produces economic development by employing locals to gather the wood burned in the biomass boiler. This project satisfies all of the objectives that HTC set out to achieve.

09 BIOMASS FUELS↗

Igiugig Site Visit Report

The National Renewable Energy Laboratory (NREL) team conducted a site visit during January 23-25, 2019 with the Igiugig Village Council (IVC) and other stakeholders to assist the community of Igiugig in refining their long-term energy strategy. The agenda included a tour of the village, data collection, presentations, long-term visioning exercises, identification of energy scenarios, and a school presentation. Participants in the site visit activities spanned a range of local, regional, government, and industry participation. There were 24 attendees at the all-day community workshop on Thursday, January 24th, with participants from the IVC, NREL, Bristol Bay Native Association (BBNA), Bristol Bay Native Corporation (BBNC), Lake and Peninsula Borough, Alaska Energy Authority, Intergrid, ORPC, Deer Stone Consulting, the Southwest Alaska Municipal Conference, and University of Alaska Fairbanks - Alaska Center for Energy and Power. Igiugig is a well-organized rural Alaskan community, with a leadership team that appears to have broad community support. The use of consensus-based decision making is one tangible example of how the leadership team actively invokes and promotes community-focused thinking. The NREL team observed anecdotal evidence of how this approach seems to be strengthening the community: active participation in the visioning exercise, a student hosted fund-raiser dinner at the school, a clean and organized landfill, and well-maintained roads and buildings. Igiugig has wind, solar, and river hydrokinetic resources readily available within the community. Wind has shown to be a promising resource in the region, and has been integrated into microgrids around the state, but the community has had mixed success with wind technologies: some devices failed quickly and others continue to operate. The economics of solar energy are improving in Alaska, and economical solar projects are being installed around the state. Considering that economic activity in Igiugig peaks during the summer sport fishing season, solar could prove to be a valuable supplement to the electrical system. Igiugig has been a test site for two different river hydrokinetic devices, and they have began a third project to operate ORPC's RivGen device, which is delivering valuable device performance data, operations and maintenance experience, and design refinement information. Already, this device has made over 7-million revolutions, and delivered over 8 MWh of power to the community. Igiugig's river resource is fairly unique because it is available year-round and has the potential to provide reliable base-load power for months at a time. A preliminary investigation of this diverse resource mix suggests that Igiugig could achieve very high levels (70% or more) of annual renewable generation contributions. A critical step in pursuing this path is identifying the mix of energy assets (generation and storage) that best meets the community's budget, needs, and goals. The assets that a community installs early in their grid-modernization initiative can constrain the options that are economical at later stages, which may lead to sub-optimal solutions. This is where technical and economic analysis of potential scenarios (i.e., distinct mixes of energy assets) can be useful in identifying the most promising pathways so that a community can make informed and strategic decisions about the assets they install. These analyses are most accurate and informative when they are based on actual technology performance and cost data. As the RivGen project continues to operate and generate this data, we will be better prepared to evaluate the technology's long-term viability and to identify research areas that would improve it. Igiugig's energy projects are at the cutting edge of two intersecting technology areas: 1) deploying an operational river hydrokinetic turbine, and 2) integrating renewable energy sources to achieve very high percent renewables. If these projects are successful, the lessons learned and technologies developed could be valuable for other microgrids around the world. Igiugig's unique resource mix make it an ideal location for this work, and the community's organizational strength make it an ideal partner in this ground-breaking work. Ongoing support for technical assistance to manage and address technical challenges along the way will maximize the probability of project success.

13 HYDRO ENERGY↗

Chemical and Optical Control of Spin Crossover: Ultrafast XUV Spectroscopy of Molecular Magnets in Native Solvation Environments

With support from the US Department of Energy Office of Science, we have developed and utilized extreme ultraviolet (XUV) spectroscopy and sum frequency generation vibrational spectroscopy as probes of charge, spin, and solvation structure and dynamics in molecules and at interfaces. This work is crucial to advancing fundamental understanding of the processes that control the efficiency and speed of energy conversion and information processing in molecules and at interfaces. Accordingly, it has important applications for developing next generation technologies for information storage and processing with increasing data storage density and processing rates as well as developing new methods for efficient energy conversion and storage.

74 ATOMIC AND MOLECULAR PHYSICS↗

Preliminary Assessment of Potential for Wind Energy Technology on the Turtle Mountain Band of Chippewa Reservation

Wind energy can provide renewable, sustainable electricity to rural Native homes and power schools and businesses. It can even provide tribes with a source of income and economic development. The purpose of this research is to determine the potential for deploying community and utility-scale wind renewable technologies on Turtle Mountain Band of Chippewa tribal lands. Ideal areas for wind technology development were investigated, based on wind resources, terrain, land usage, and other factors. This was done using tools like the National Renewable Energy Laboratory Wind Prospector, in addition to consulting tribal members and experts in the field. The result was a preliminary assessment of wind energy potential on Turtle Mountain lands, which can be used to justify further investigation and investment into determining the feasibility of future wind technology projects.

17 WIND ENERGY↗

De novo design of proteins housing excitonically coupled chlorophyll special pairs

Natural photosystems couple light harvesting to charge separation using a ‘special pair’ of chlorophyll molecules that accepts excitation energy from the antenna and initiates an electron-transfer cascade. To investigate the photophysics of special pairs independently of the complexities of native photosynthetic proteins, and as a first step toward creating synthetic photosystems for new energy conversion technologies, we designed C 2 -symmetric proteins that hold two chlorophyll molecules in closely juxtaposed arrangements. X-ray crystallography confirmed that one designed protein binds two chlorophylls in the same orientation as native special pairs, whereas a second designed protein positions them in a previously unseen geometry. Spectroscopy revealed that the chlorophylls are excitonically coupled, and fluorescence lifetime imaging demonstrated energy transfer. The cryo-electron microscopy structure of a designed 24-chlorophyll octahedral nanocage with a special pair on each edge closely matched the design model. The results suggest that the de novo design of artificial photosynthetic systems is within reach of current computational methods.

59 BASIC BIOLOGICAL SCIENCES↗

Gold-Induced Chemical Perturbations in CdTe-Based Photovoltaic Cells

Back-contacting p-type CdTe has been identified as one of the major areas of loss in CdTe photovoltaic (PV) power conversion efficiency (PCE). In research settings, Au is a common contact material due to its ease of use and decent performance. This work provides a detailed investigation into using gold for back contacting As-doped, CdCl 2 -treated, polycrystalline CdTe that has been exposed to air after absorber processing, another routine practice. First, X-ray photoemission spectroscopy (XPS) is used to determine the native oxide to be 1.6 nm of CdTeO 3 by using a combination of angle-resolved XPS and the cadmium-modified Auger parameter. During gold metallization of CdTe, oxygen and oxidized tellurium are eliminated from the thin CdTeO 3 native oxide. The fates of the released oxygen and possibly cadmium and tellurium are not known, but these reaction byproducts can enter the absorber bulk or grain boundaries, stay at the interface, or dissolve in the Au. Interfacial hole barriers between CdTe and Au are measured for samples with and without the native oxide present prior to metallization. Results show that the thin CdTeO 3 alleviates the downward band bending by 40 meV from 470 to 430 meV even though it is consumed during interface formation. The implications of these chemical reactions on the device are assessed through photoluminescence (PL) spectroscopy, which shows losses in internal open circuit voltage (iVoc) from 820 to 795 meV, carrier lifetime from 123 to 45 ns, and PL quantum yield from 2.9 × 10 −5 to 1.2 × 10 −5 . Modeling timeresolved PL lifetimes demonstrates the back surface recombination velocity due to metallization reduces minority carrier lifetimes. These results identify the native oxide and show that it plays an important role in mediating downward band bending along with how the back interface reaction can negatively impact device-scale parameters and reduce PV PCE.

14 SOLAR ENERGY↗

The Iowa Tribe of Kansas and Nebraska: Advancing Clean, Resilient, and Sovereign Energy

The Iowa Tribe of Kansas and Nebraska (ITKN) is a federally recognized Native American Tribe located along the Missouri River on the border of northeast Kansas and southeastern Nebraska. There are over 800 residents (Tribal citizens and non-Tribal) who live on the reservation, as well as more than 500 people who visit or work on the reservation on a daily basis. The ITKN faces many energy challenges, including rising service costs and dozens of power outages annually that impact resident well-being and business activities on Tribal lands. Power service issues are made more challenging by the remoteness of the reservation, which is 20 miles from the nearest town. Despite this, the ITKN has a long history of cultural and economic resilience: Local self-reliance, environmental stewardship, respecting the carrying capacity of the land, and strengthening the community are Tribal communities' traditional strengths. Long-term energy goals for the ITKN are centered around achieving energy sovereignty. Priority actions include: (1) Establishing a Tribal Utility Authority (TUA) to promote social welfare and community development.; (2) Deploying renewable community microgrids with ground-mount solar arrays and sustainable energy storage systems to advance energy sovereignty, resilience, and reliability. To advance these goals, the ITKN partnered with the U.S. Department of Energy's (DOE's) Communities LEAP (Local Energy Action Program) pilot. From August 2022 to March 2024, the ITKN community coalition collaborated with technical assistance providers at DOE's National Renewable Energy Laboratory (NREL) and Sandia National Laboratories to evaluate TUA planning needs and microgrid deployment scenarios. This fact sheet provides an overview of the results and outcomes from the Communities LEAP technical assistance process.

Communities Leap↗