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DOE OSTI2024

Developing a Database of Bio-based Materials for Building Envelope Applications

Oak Ridge National Laboratory (ORNL) has been funded by the Department of Energy (DOE) to help accelerate the introduction of building envelope materials that would reduce the carbon footprint of the buildings sector. The DOE’s Building Technologies Office has historically sought to resolve the knowledge gaps regarding the energy efficiency and moisture durability of building envelope systems and to develop the data, guidance, and tools needed to facilitate rapid industry adoption of high-performance, moisture-managed envelope systems. This project will help accelerate the widespread acceptance of a new generation of building materials developed specifically with the intent of reducing the carbon footprint of buildings. We have produced a database of hygrothermal transport properties on low embodied carbon building materials that can be added to energy and durability simulation tools. Properties that were measured include density, heat capacity, thermal conductivity as a function of temperature and relative humidity, moisture dependent permeance, and sorption isotherms as a function of relative humidity. These data sets were measured following consensus national standards using state-of-the-art facilities. The data has been compiled and is being made available to building designers who require these data to assess these new materials in their designs. We will publish the data and seek its addition to reference databases such as the ASHRAE Handbook of Fundamentals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

The Integration and Mapping of an Open-Source National Well Resource to Inform Geologic Carbon Storage Site Selection and Risk Prevention: The CO2-Locate Database

Geologic carbon storage (GCS) offers a way to capture and permanently store CO₂ from fossil fuel operations in underground geologic structures, aiding in the transition to a carbon-neutral energy economy. However, CO₂ injection sites can experience gas leakage through existing wells that penetrate storage reservoirs, making knowledge of well locations and characteristics crucial for permitting, infrastructure reusability, and risk assessment in GCS. Currently, public wellbore data from state, federal, and tribal entities are inconsistent and fragmented, with gaps and redundancies. To address this, the National Energy Technology Laboratory (NETL) developed CO2-Locate, an open-source, geospatial database and online application. CO2-Locate integrates over 50 data sources from federal, state, and tribal entities, creating a standardized national well database. Funded by the Bipartisan Infrastructure Law, the database is publicly available through the Energy Data eXchange (EDX) and viewable via the CO2-Locate web mapping application. This tool allows users to query, filter, and visualize well data to support GCS planning, permitting, and risk assessments. This presentation covers the methods used to create CO2-Locate, including data acquisition, processing, attribute mapping, and integration, much of which is automated for future updates. The web mapping application and its role in GCS site selection will also be discussed.

Tetteh, Daniel A.↗
DOE OSTI2024

Fiscal Year 2024 Software Quality Assurance Activities for the ARC Software

The continued goal of the ARC SQA project in the Advanced Reactor Technologies program of DOE is to resolve the QA gaps for the ARC software that limit, or prevent, commercialization of the software for industry users. This project started in earnest in fiscal year 2023 which saw the entire code system moved from a SVN repository to a GitLab repository and an associated software quality assurance plan (SQAP) developed and ratified. Most of the QA gaps in the ARC software were identified in collaboration with industry partners and work begin in fiscal year 2023 and continued in 2024. The primary documentation that is missing includes user manuals, user guides, software verification reports, and code coverage assessments. The SUMMAR manual was completed this fiscal year and work was started on creating manuals for SE2ANL, SE2RCT, and DASSH. Software verification work was carried out for DIF3D and REBUS in a previous program and the current fiscal year saw the completion of software verification reports for GAMSOR, GAMSRC, VARPOW, EvaluateFlux, and SUMMAR. The goal for the next fiscal year is to complete the PERSENT software verification work and begin planning the software verification work for DASSH, SE2ANL, and SE2RCT. The code coverage reports for DIF3D and MC2-3 were completed in the previous fiscal year and the goal is to generate code coverage reports for REBUS, GAMSOR, PERSENT, and DASSH in the coming fiscal year. A considerable amount of effort was spent in the current fiscal year working on the continuous integration capability for automated regression testing in GitLab. The first version of the testing was created in the previous fiscal year and applied to DIF3D and its utility programs. That testing was extended this year to cover GAMSOR, REBUS, and PERSENT. To accomplish this, the first version of the new testing methodology had to be updated to make a single output checking methodology viable for all of the ARC software. This will result in a single document to detail the automated regression testing methodology and minor documents to detail the tolerance settings that have been applied to the output for each ARC code. The previous methodology put into place with SVN would have required a separate document for each ARC code to detail the output checking methodology and the tolerance settings for the output from each code. Because some of our industry partners are providing funds to add new capabilities to the ARC software to meet their needs, all of which must be reviewed and approved by the SQA program funded by this project, a summary of that development work is detailed in this report. Overall progress on resolving the QA gaps has been good this year with the most impactful improvement for our industry partners in capability being the creation of a threaded version of DIF3D-VARIANT that allows the DIF3D, REBUS, and GAMSOR run times to be reduced by a factor of 4-6. The most impactful QA gap that was resolved was the software verification of GAMSRC and VARPOW.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Hydrophobic Carbon Nanosheets as Passivation Layer for Perovskite Solar Cells with High Efficiency and Stability (Final Technical Report)

Hybrid organic-inorganic metal halide perovskites have continually demonstrated competitive advantages for photovoltaic applications due to their high light absorption coefficient, tunable bandgaps, ambipolar charge mobility and high tolerance of defects. However, there are many challenges yet to overcome to bring this technology to the market. For instance, bridging the ‘scaling gap’ and transitioning PSCs from a lab scale to an industrial scale is a serious challenge. This project developed a high stability and inexpensive perovskite solar cell (PSC) by incorporating hydrophobic carbon nanosheets as counter electrodes (CEs). We demonstrated that the hydrogenated carbon nanosheets with tunable hydrophobic properties as CEs can improve life-time stability of PSCs in operating conditions (i.e. humid air) while achieving impressive power conversion efficiency (PCE).

14 SOLAR ENERGY↗
DOE OSTI2025

Fiscal Year 2025 Software Quality Assurance Activities for the ARC Software

The continued goal of the ARC SQA project in the Advanced Reactor Technologies program of DOE is to resolve the QA gaps for the ARC software that limit, or prevent, commercialization of the software for industry users. This project started in earnest in fiscal year 2023 which saw the entire code system moved from a SVN repository to a GitLab repository and an associated software quality assurance plan (SQAP) developed and ratified. Most of the QA gaps in the ARC software were identified in collaboration with industry partners and work begin in fiscal year 2023 and continued through 2024 and 2025. The continuous integration testing was extended to RCT, DASSH, and SE2ANL. Minor changes were required to the original continuous integration methodology to make this happen. When full confidence in the methodology is complete, a report will be created to detail the automated regression testing methodology and minor reports will be created to detail the tolerance settings that have been applied to the output for each ARC code. The primary documentation that is missing includes user manuals, user guides, software verification reports, and code coverage assessments. The DASSH, SE2ANL, and SE2RCT manuals were completed this fiscal year. A review of the SE2ANL software identified that it is unrealistic to include updated correlations or different geometry models and it was scheduled for deprecation in favor of DASSH. The SE2ANL manual is essential for SE2RCT as they are similar but quite different in purpose. The only piece of software missing a manual consistent with the source code is NUBOW-3D which is a focus of the coming year. The code coverage report for DIF3D was updated and code coverage reports were created for REBUS, RCT, PERSENT, GAMSRC, and DASSH. Minor coverage issues were identified for all of these pieces of software which did not prevent the work done to transition them to the OneAPI compiler. Because SE2ANL was scheduled for deprecation, it was not transitioned, but it was successfully tested with the OneAPI compiler. This leaves SE2RCT and NUBOW-3D as the only pieces of software not transitioned to OneAPI and further work is required to get SE2RCT to work properly. The SE2RCT software transition will begin early next year while the NUBOW-3D software requires a manual before it can begin. Software verification work has been completed for DIF3D, REBUS, GAMSOR, GAMSRC, VARPOW, EvaluateFlux, and SUMMAR. The PERSENT software verification work was completed this year which was somewhat delayed because of unexpected bugs in the software. The PERSENT manual was updated to detail some of the issues and discuss the bowing reactivity worth feature added in the previous fiscal year. The RCT, DASSH, SE2RCT, and NUBOW-3D software are the only maintained pieces of software without verification reports. The software verification work for DASSH will be a focus in the upcoming fiscal year and it is hoped that some of the test cases created can serve as verification tests for SE2RCT. The NUBOW-3D work will begin when the manual and requirements report are completed. Only minor industry partner software development funds were provided this year. The DASSH software was updated to handle general axial geometry for each assembly and the NUBOW-3D software was updated to incorporate a new input format and better output. Overall progress on resolving the QA gaps has been good this year.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Fiscal Year 2025 Software Quality Assurance Activities for the ARC Software

The continued goal of the ARC SQA project in the Advanced Reactor Technologies program of DOE is to resolve the QA gaps for the ARC software that limit, or prevent, commercialization of the software for industry users. This project started in earnest in fiscal year 2023 which saw the entire code system moved from a SVN repository to a GitLab repository and an associated software quality assurance plan (SQAP) developed and ratified. Most of the QA gaps in the ARC software were identified in collaboration with industry partners and work begin in fiscal year 2023 and continued through 2024 and 2025. The continuous integration testing was extended to RCT, DASSH, and SE2ANL. Minor changes were required to the original continuous integration methodology to make this happen. When full confidence in the methodology is complete, a report will be created to detail the automated regression testing methodology and minor reports will be created to detail the tolerance settings that have been applied to the output for each ARC code. The primary documentation that is missing includes user manuals, user guides, software verification reports, and code coverage assessments. The DASSH, SE2ANL, and SE2RCT manuals were completed this fiscal year. A review of the SE2ANL software identified that it is unrealistic to include updated correlations or different geometry models and it was scheduled for deprecation in favor of DASSH. The SE2ANL manual is essential for SE2RCT as they are similar but quite different in purpose. The only piece of software missing a manual consistent with the source code is NUBOW-3D which is a focus of the coming year. The code coverage report for DIF3D was updated and code coverage reports were created for REBUS, RCT, PERSENT, GAMSRC, and DASSH. Minor coverage issues were identified for all of these pieces of software which did not prevent the work done to transition them to the OneAPI compiler. Because SE2ANL was scheduled for deprecation, it was not transitioned, but it was successfully tested with the OneAPI compiler. This leaves SE2RCT and NUBOW-3D as the only pieces of software not transitioned to OneAPI and further work is required to get SE2RCT to work properly. The SE2RCT software transition will begin early next year while the NUBOW-3D software requires a manual before it can begin. Software verification work has been completed for DIF3D, REBUS, GAMSOR, GAMSRC, VARPOW, EvaluateFlux, and SUMMAR. The PERSENT software verification work was completed this year which was somewhat delayed because of unexpected bugs in the software. The PERSENT manual was updated to detail some of the issues and discuss the bowing reactivity worth feature added in the previous fiscal year. The RCT, DASSH, SE2RCT, and NUBOW-3D software are the only maintained pieces of software without verification reports. The software verification work for DASSH will be a focus in the upcoming fiscal year and it is hoped that some of the test cases created can serve as verification tests for SE2RCT. The NUBOW-3D work will begin when the manual and requirements report are completed. Only minor industry partner software development funds were provided this year. The DASSH software was updated to handle general axial geometry for each assembly and the NUBOW-3D software was updated to incorporate a new input format and better output. Overall progress on resolving the QA gaps has been good this year.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

National Hydropower Fish Passage Database User's Guide and Methodology

Fish passage facilities are used to mitigate the impacts of hydropower dams on migratory fish in rivers, but information on the location, types, and characteristics of this infrastructure is incomplete at a national scale. Researchers at Oak Ridge National Laboratory partnered with federal agency and industry stakeholders to create the first national-scale database of fish passage infrastructure at U.S. hydropower developments. This database contains information of great value to a broad range of stakeholders; it includes fish passage facility engineering characteristics, targeted fish species, operational schedules, and costs. This data resource addresses a large gap in knowledge of the deployment of fish passage technology and is freely available to members of the hydropower community, including federal and state regulators and resource agencies, non-governmental organizations, industry, and other user groups to support project planning and regulatory (re)licensing activities. This database supports the U.S. Department of Energy Water Power Technologies Office objective to develop decision support tools and data resources that improve environmental performance and ensure hydropower’s long-term value to the American public.

13 HYDRO ENERGY↗
DOE OSTI2025

NRIC Annual Report FY 2025

The National Reactor Innovation Center (NRIC), established in August 2019, is a national United States (U.S.) Department of Energy (DOE) program. NRIC’s mission is to partner with industry and national laboratories to bridge the gap between concept, demonstration, and commercialization of advanced nuclear technology. NRIC accomplishes this through building or enhancing existing DOE infrastructure to support testing of components and systems that are key to successfully deploying advanced nuclear technology. NRIC’s vision is that by 2028, NRIC will be partnered with industry and accelerating the demonstration and deployment of advanced nuclear technology using DOE national laboratory infrastructure and expertise. NRIC will establish four new experimental facilities and two large reactor test beds for integrated technology demonstrations and experimentation by 2028 and complete two advanced nuclear technology tests by 2030. Achieving this vision will enable urgently needed abundant and affordable clean energy both domestically and internationally. NRIC’s success will inspire our nation and the global community to embrace the promising contribution of innovative nuclear reactor technologies to the clean energy economy and re-establish the U.S. as the global leader in advanced nuclear energy. NRIC is tasked with expediting the development of advanced nuclear energy technologies by bringing together private-sector technology developers and the world-class capabilities of the DOE national laboratory system. Through this program, the U.S. private sector is given access to the physical infrastructure available at DOE national laboratories to test and demonstrate their reactor concepts. NRIC works closely with the DOE-Nuclear Energy (NE) program that grants access to technical, regulatory, and financial support for commercializing nuclear energy. NRIC builds upon these new reactor concepts and technology successes to effectively strengthen U.S. nuclear leadership.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

NRIC FY 2025 Collaboration Initiatives Annual Report

The National Reactor Innovation Center (NRIC) is a national program established by the U.S. Department of Energy (DOE) in 2019 and led by Idaho National Laboratory (INL). Its mission is to work with industry and national laboratories to bridge the gap between concept, demonstration, and commercialization of advanced nuclear technology. NRIC works to inspire stakeholders and the public, empower innovators, and deliver successful outcomes through efficient collaboration and coordination with partners. NRIC is partnered with industry to accelerate the demonstration and deployment of advanced nuclear technology using DOE’s national laboratory infrastructure and expertise. NRIC’s vision is to establish four new experimental facilitates and two large reactor test beds for integrated technology demonstrators and experimentation by 2028 and complete two advanced nuclear technology tests by 2030.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

ORNL National Hydropower Fish Passage Database

Fish passage facilities are used to mitigate impacts of hydropower dams to migratory fish in rivers, but information on the location, types, and characteristics of this infrastructure is incomplete at a national scale. Researchers at Oak Ridge National Laboratory (ORNL) partnered with fish passage engineers and hydropower experts from the US Fish and Wildlife Service (USFWS), the National Oceanic Atmospheric Administration’s National Marine Fisheries Service (NOAA NMFS), and the Low Impact Hydropower Institute (LIHI) to create the first national scale database of fish passage infrastructure at US hydropower developments. This database consists of the ORNL_Fish_Passage_Dataset.zip file with 13 individual .csv files that contain information on fish passage facility engineering characteristics, targeted fish species, operational schedule, and costs. which is of great value to a diverse range of stakeholders. This information was collected between December 2023 and July 2025 from project partners, other hydropower stakeholders, online datasets available for download, and a stakeholder questionnaire Information. This data resource addresses a large gap in knowledge of the deployment of fish passage technology and is freely available to members of the hydropower community, including federal and state regulators and resource agencies, non-governmental organizations (NGOs), industry, and other user groups to support project planning and regulatory (re)licensing activities. This database supports the US Department of Energy Water Power Technologies Office objective to develop decision support tools and data resources that improve environmental performance and ensure hydropower’s long-term value to the American public.

Matson, Paul [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2025

Evaluating Direct and Indirect Influence on EV Charging Stations Across the US

The adoption of new technology for electric vehicles (EV) and mobility applications can bring underappreciated vulnerabilities to the power grid. One area of potential fraud and adversarial influence is through the business ecosystem of startups that own and deploy EV technology. Yet, there are no models or analyses that map the network of organizations and people that have direct and indirect influence over technologies currently deployed in the grid. To fill this gap, we develop a multilayer network model to measure direct and indirect influence on EV charging stations. First, we create and adversarial socio-technical network (ASTN) model via a data fusion pipeline for different US regions of interest (ROI). Then, we develop an integrated ASTN for Chicago, Los Angeles, New York, and Philadelphia. We rank EV charging companies direct influence within each geographic region as well as indirect influence via social network analysis. While some companies have strong direct and indirect influence (i.e., ChargePoint) others show a mismatch between their influence over charging stations and their position within the social network. For example, Tesla has strong direct influence on stations and weak indirect influence over competitors. In contrast, 7Charge has weak direct influence over stations, but strong indirect influence over competitors.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗
DOE OSTI2021

Supply Chain Sustainability Analysis of Renewable Hydrocarbon Fuels via Indirect Liquefaction, Ex Situ Catalytic Fast Pyrolysis, Hydrothermal Liquefaction, Combined Algal Processing, and Biochemical Conversion: Update of the 2020 State-of-Technology Cases

The Department of Energy’s (DOE) Bioenergy Technologies Office (BETO) aims to develop and deploy technologies to transform renewable biomass resources into commercially viable, high-performance biofuels, bioproducts, and biopower through public and private partnerships (U.S. Department of Energy, 2016). BETO and its national laboratory teams conduct in-depth techno-economic assessments (TEA) of biomass feedstock supply and logistics and conversion technologies to produce biofuels. There are two general types of TEAs: A design case outlines a target case (future projection) for a particular biofuel pathway. It enables identification of data gaps and research and development needs and provides goals and benchmarks against which technology progress is assessed. A state of technology (SOT) analysis assesses progress within and across relevant technology areas based on actual results at current experimental scales relative to technical targets and cost goals from design cases, and includes technical, economic, and environmental criteria as available. In addition to developing a TEA for a pathway of interest, BETO also performs a supply chain sustainability analysis (SCSA). The SCSA takes the life-cycle analysis approach that BETO has been supporting for about 20 years. It enables BETO to identify energy consumption, environmental, and sustainability issues that may be associated with biofuel production. Approaches to mitigate these issues can then be developed. Additionally, the SCSA allows for comparison of energy and environmental impacts across biofuel pathways in BETO’s research and development portfolio. This technical report describes the SCSAs for the production of renewable hydrocarbon transportation fuels via a range of conversion technologies in the 2020 SOTs: (1) renewable high octane gasoline (HOG) via indirect liquefaction (IDL) of woody lignocellulosic biomass (note that the IDL pathway in this SCSA represents the syngas conversion design [Harris et al. 2021]); (2) renewable gasoline (RG) and diesel (RD) blendstocks via ex situ catalytic fast pyrolysis of woody lignocellulosic biomass [Abhijit et al. 2021]; (3) RD via hydrothermal liquefaction (HTL) of wet sludge from a wastewater treatment plant; (4) renewable hydrocarbon fuels via biochemical conversion of herbaceous lignocellulosic biomass (Davis et al. 2021; Lin et al. 2021); (5) renewable diesel via HTL of a blend of algae (Davis and Klein, 2021) and woody biomass (Hartley et al. 2020); and (6) renewable diesel via combined algae processing (CAP) (Wiatrowski and Davis, 2021). This technical report focuses on the environmental performance of these six biofuel production pathways in their 2020 SOT cases. The results of these renewable hydrocarbon fuel pathways in these SCSA analyses update those for the respective 2019 SOT cases (Cai et al. 2020). They also provide an opportunity to examine the impact of technology improvements in both biomass feedstock production and biofuel production that have been achieved in 2020 SOTs on the sustainability performance of these renewable transportation fuels. The SCSA results also reflect updates to Argonne National Laboratory’s Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model, which was released in October 2020 (Wang et al. 2020). These GREET updates include the production of natural gas, electricity, and petroleum-based fuels that can influence biofuels’ supply chain greenhouse gas (GHG) (CO 2 , CH 4 , and N 2 O) emissions, water consumption, and air pollutant emissions. GHG emissions, water consumption, and nitrogen oxides (NO x ) emissions are the main sustainability metrics assessed in this analysis. In this analysis, we define water consumption as the amount of water withdrawn from a freshwater source that is not returned (or returnable) to a freshwater source at the same level of quality. Life-cycle fossil energy consumption and net energy balance, which is the life-cycle fossil energy consumption deducted from the renewable biofuel energy produced, are also assessed.

09 BIOMASS FUELS↗
DOE OSTI2021

Wide-Gap Perovskite via Synergetic Surface Passivation and Its Application toward Efficient Stacked Tandem Photovoltaics

Superior bandgap tunability enables solution-processed halide perovskite a promising candidate for multi-junction photovoltaics (PVs). Particularly, optically coupling wide-gap perovskite by stacking with commercially available PVs such as silicon and CIGS (also known as 4-terminal tandem) simplifies the technology transfer process, and further advances the commercialization potential of perovskite technology. However, compared with matured PV materials and the phase-pure FAPbI 3 , wide-gap perovskite still suffers from huge voltage deficits. Here, the authors take advantage of the synergetic effect behind a sequential fluoride and organic ammonium salt surface passivation strategy to control non-radiative energy losses, and obtained a 17.7% efficiency in infrared-transparent wide-gap perovskite solar cells (21.1% for opaque device), and achieved efficiencies of over 25% when stacked with commercial Si and CIGS products with original PCEs of 18–20% under a 4-terminal working condition.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Smart Building Technology Training Modules for Academic and Professional Education

Smart building technologies are a new suite of resources that improve building energy efficiency and resilience, reduce carbon emissions, and provide load flexibility to the grid. However, in both college curricula and building professionals’ continuing education, there is a lack of systematic instruction on smart building technologies–topics that include smart building concepts, key components, smart building controls, “Internet of Things” (IoT) devices, and how to integrate multiple energy systems including distributed energy resources (DER). This major gap in smart building education prevents stakeholders from understanding and adopting smart building technologies in building design and operations. Slipstream leads a DOE-funded project developing a semester-long smart building curriculum for college students and adapting the contents into 16 training videos for building professionals and the general public. The education and training cover the drivers and benefits of smart building technologies, key building energy systems, the latest sensor technologies and IoT devices, and focus on topics related to smart building controls (i.e., energy management information systems, smart building control platforms, cybersecurity, grid-interactive-efficient buildings (GEBs), smart building control methods, and occupant-centric control. This paper describes the project approach, provides outlines of the training materials, and identifies lessons learned in creating the content. We also suggest ways to scale the instruction of smart building concepts to empower the workforce to accelerate the adoption of smart building technologies in the real world.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Demonstration of the Human and Technology Integration Guidance for the Design of Plant-Specific Advanced Automation and Data Visualization Techniques

Nuclear power continues to be a safe, reliable, and carbon-free electricity generating source for the United States, though the cost of operating and maintaining the current United States nuclear power plant fleet has become uncompetitive with other sources. This gap is attributed to the advent of new digital instrumentation and control technologies that other electricity generating industries are currently leveraging to streamline work and greatly reduce operating, maintenance, and support costs. Digital instrumentation and control systems and control room modernization offers significant opportunities to reduce operating and maintenance costs to ensure the continued operation of the existing United States light-water reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

JUST-R metrics for considering energy justice in early-stage energy research

We report achieving sustainable decarbonization of the energy sector requires implementing and improving energy technologies while simultaneously managing sources of social inequity in the energy system. Centering energy justice, which has "the goal of achieving equity in both the social and economic participation in the energy system, while also remediating social, economic, and health burdens on those historically harmed by the energy system," in the transition to clean energy has become an increasingly urgent priority for social scientists, policymakers, and community activists alike. However, late-stage consideration of social impacts of energy technologies may result in identifying inequities only after substantial time, money, and effort have been expended on research and development (R&D). This issue is exemplified by concerns over environmental and human health impacts related to cobalt in lithium-ion batteries, which has spurred research into alternatives only after decades of R&D and the establishment of supply chains, infrastructure, and markets for cobalt-containing chemistries. Other examples include issues with land use and resource consumption related to first-generation biofuel feedstocks as well as occupational hazards and pollution associated with photovoltaics manufacturing. In all these cases, subsequent R&D to improve technologies or processes cannot undo the effects already experienced. Incorporating energy justice from the earliest stage of R&D will enable more just technology implementation, but integrating justice considerations into early-stage research is a challenge due to a lack of tools to assess and manage them. To fill this gap, we center early-stage research to develop the Justice Underpinning Science and Technology Research (JUST-R) metrics framework - energy justice metrics specifically targeted at early-stage researchers to assess their work on an immediate timescale. By applying these metrics to a case study focused on materials for next-generation photovoltaics, we highlight potential benefits and barriers to implementing this framework in early-stage research and discuss necessary institutional and individual actions needed for researchers to effectively leverage the tool to incorporate justice-focused criteria into R&D decision making.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Perovskites constitute an exceptionally tunable materials family with diverse applications in electronics, optoelectronics, energy, and quantum technologies. Out of the thousands of known perovskites, the majority of compounds are oxides, halides, and chalcogenides. In contrast, only two nitride perovskites are currently known. In this work we perform a thorough ab initio computational screening of possible nitride perovskites, and we identify two new compounds, CeNbN 3 and CeTaN 3 , with band gaps in the near-infrared to visible range, depending on temperature. In their room-temperature orthorhombic phase, we predict that both compounds exhibit direct or quasidirect band gaps in the range 1.1–2.0 eV, with the Pnma phases matching the Shockley–Queisser limit for photovoltaic energy conversion efficiency. Further, these compounds are also predicted to be strong light absorbers, with absorption coefficients surpassing those of high-performance semiconductors such as GaAs and CH 3 NH 3 PbI 3 . The present findings reveal a potentially new class of nitride semiconductors with promise for electronics, optoelectronics, and light harvesting and for integration with existing nitride-based lighting technology.

36 MATERIALS SCIENCE↗