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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H 2 chemisorption on Si(001) surfaces

The nuclear–electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born–Oppenheimer approximation. By incorporating additional constraints to the position operator on quantum particles like protons, the NEO method enables calculation of effective potential that accounts for NQE. Here, in this work, we present a new constrained NEO (cNEO) formulation for density functional theory (cNEO-DFT) calculations in the context of extended periodic systems. Using the nudged elastic band method, we discuss an application of the cNEO-DFT approach to studying the adsorption of a hydrogen molecule on the Si(001) surfaces. The calculation shows how NQE impacts the reaction energetics. The proton density changes are computed along the reaction pathways. This work demonstrates the capability of the new cNEO-DFT method to study a wide range of chemical processes, such as surface reactions where the quantum nature of light atoms like protons is non-negligible.

Chemical processes↗
DOE OSTI2025

Zr 3 Mn 3 Sn 4 Ga: A new hetero-kagome bilayer antiferromagnet

Here, we report the magnetic and electrical transport properties of single-crystalline Zr 3 Mn 3 Sn 4 Ga, featuring two distinct kagome lattices: a non-magnetic breathing Zr 3 Sn 4 lattice and a magnetic intact Mn 3 Ga lattice. The material undergoes an antiferromagnetic phase transition at T N = 87 K, with neutron diffraction confirming commensurate ordering characterized by k = (1/3,1/3,0). Transport measurements show metallic behavior, a resistivity anomaly near T N , and 12% magnetoresistance at 2 K under 9 T. Deviations from the conventional second-order power law, along with negative magnetoresistance and nonlinear Hall slope variations near T N , suggest strong magneto-electronic coupling. Resonant photoemission spectroscopy identifies Zr 4d and Mn 3d orbitals as dominant contributors to the valence band, linking the material’s unique electronic properties to its kagome layers. Zr 3 Mn 3 Sn 4 Ga offers a valuable platform to study interactions between magnetism and topological electronic bands in hetero-kagome systems using the co- existence of magnetic and non-magnetic kagome layers and its tunable electronic structure.

Crystal structure↗
DOE OSTI2025

Dynamic Carrier Modulation via Nonlinear Acoustoelectric Transport in van der Waals Heterostructures

Dynamically manipulating carriers in van der Waals heterostructures could enable solid-state quantum simulators with tunable lattice parameters. A key requirement is the formation of deep potential wells to reliably trap excitations. Here, we report the observation of nonlinear acoustoelectric transport and dynamic carrier modulation in boron nitride-encapsulated graphene devices coupled to intense surface acoustic waves (SAWs) on LiNbO 3 substrates. SAWs generate strong acoustoelectric current densities ( J AE ), transitioning from linear to nonlinear regimes with increasing SAW intensity. In the nonlinear regime, periodic carrier (electrons, holes, or their mixtures) stripes emerge. Using counter-propagating SAWs, we create standing SAWs (SSAWs) to dynamically manipulate charge distributions without static gates. The saturation of J AE , attenuation transitions, and tunable resistance peaks confirms strong carrier localization. Finally, these results establish SAWs as a powerful tool for controlling carrier dynamics in two-dimensional (2D) materials, paving the way for the development of time-dependent quantum systems and acoustic lattices for quantum simulation.

2D materials↗
DOE OSTI2025

Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields

The increased levels of carbon dioxide (CO 2 ) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO 2 capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO 2 applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO 2 is a promising avenue for electrochemical applications due to its unique chemical and physical properties. Consequently, understanding the interactions between water and supercritical CO 2 is of great importance for future electrochemical applications. Molecular dynamics (MD) simulation is a powerful tool that enables atomistic-resolution dynamics of molecular systems, which can complement and guide future experimental investigations. This study employed atomistic MD to study the cosolubilities, codiffusivities, and structure of supercritical CO 2 and water systems, with a polarizable water model (SWM4-NDP) and a nonpolarizable CO 2 model (TraPPE). Additionally, ab initio MD simulations were used to better understand how atomistic polarizable/nonpolarizable models compare to explicit modeling of electron densities. The polarizable water model exhibited substantial improvement in water-associated properties. In conclusion, we anticipate the development of a compatible polarizable CO 2 model to yield similar improvement, providing a pathway for realizing novel high-pressure electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Inkless, dry printing nanographene via in-Situ Coordinated laser ablation and sintering processes

Printing carbon, such as graphene and other carbon structures, for flexible and printed electronics currently relies on either ink-based printing, laser-induced forward transfer (LIFT), or laser-induced graphitization (LIG) to convert carbon-rich precursor materials, such as polymers, to graphene-like carbon structures. Liquid inks contain toxic solvents, surfactants, and stabilizing additives that degrade electrical conductivity and require high-temperature post-processing. On the other hand, LIG is limited by the substrate. Here, this study introduces an additive manufacturing method for dry-printing carbon nanomaterials, ranging from amorphous carbon to crystalline graphene-like structures, on various substrates. The system utilizes laser ablation of a solid graphite target to create pure carbon nanoparticles in situ and on demand. An inert gas carries the nanoparticles onto the substrate, where they can be deposited either as amorphous structures or laser-sintered in real time to form various graphitic structures. The study of laser processing parameters, specifically fluence and pulse repetition frequency, revealed three unique regimes of nanostructure evolution that influence the morphological and electrical properties of these printed structures. Raman spectroscopy confirmed graphitization with a resistivity slightly higher than that of the bulk graphite target. The conductivity/resistivity could be tuned as a function of sintering laser power. Scanning transmission electron microscopy (STEM) revealed that turbostratic nanographene formed with an interlayer spacing of 0.40 nm. Despite ink-based printing methods, such as screen printing, inkjet printing (IJP), and aerosol jet printing (AJP), this eco-friendly and green manufacturing technique could eliminate toxic chemicals, reduce environmental impact, and enable single-step fabrication of carbon-based devices for applications in wearable sensors, energy storage, flexible electronics, and Internet of Things (IoT) devices.

Additive nanomanufacturing↗
DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

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

Cybersecurity Enhancement in Digital Substations: Hidden Markov Model-Based Smart Cyber Switching and Threat Response

The rising incidence of cyber-attacks on critical infrastructure and power grids poses significant threats to the stability and reliability of electrical substations, with potentially devastating consequences such as extended blackouts. This paper introduces an advanced cybersecurity framework aimed at safeguarding IEC 61850-based substations through the integration of software-defined networking (SDN) and digital twin (DT) technologies. The proposed DT-based framework employs smart cyber switching (SCS) for proactive threat mitigation and concurrent intelligent electronic device (CIED) for swift system restoration, thereby maintaining continuous operational integrity and robust cybersecurity defenses. Central to this framework is the adaptive port controller (APC), which enables dynamic port management to adapt to evolving threats, and an intrusion detection system (IDS) designed to detect and neutralize malicious attacks on IEC 61850-based sampled value (SV) and generic object-oriented substation event (GOOSE) messages within the substation’s communication network. Further, novel predictive intrusion detection and response (PIDR) algorithm is implemented on a digital substation (DS) to predict the best route to be taken by the attacker. The efficacy of these comprehensive cybersecurity frameworks is validated through rigorous simulations and a hardware-in-the-loop (HIL) testbed, showcasing the system’s ability to sustain substation operations amidst cyber-attacks.

Digital substation↗
DOE OSTI2024

Extraction of Vibration Data with Imaging

To date, the primary sensing technology used to measure the vibration response has been accelerometers and strain gages mounted directly to the structure and using either wired or, more recently, wireless telemetry. Cost issues with these sensors and the associated data acquisition systems typically limit the numbers that are deployed on in situ structures. Although there are a few structures with larger sensing counts that in some cases exceed over 1000 sensors, more typical numbers range from ten to one hundred sensors resulting in low spatial resolution when they are applied to physically large systems. When one considers that nuclear power plant structures usually have complex geometries, material properties, connectivity and boundary conditions, it is clear these current approaches to vibration measurements can only provide limited information about a system’s dynamics response characteristics. As an alternative, many non-contact measurement technologies have emerged, including point wise measurement methods such as Global Positioning System (GPS), microwave interferometry, and laser Doppler vibrometry (LDV), as well as simultaneous full-field measurement methods such as electronic speckle pattern interferometry, holography interferometry, and muon tomography, some of which can provide high spatial resolution measurements. Among these methods, digital video imaging techniques have emerged as a feasible solution for full-field vibration measurements that provide significantly more detailed dynamic response information because every pixel becomes a measurement point. Furthermore, recent advances in image processing and computer vision algorithms have been successfully used to process video data for experimental and operational modal analysis. Such full-field measurements have the potential to significantly improve many current structural assessment procedures including system identification (modal parameter estimation), structural health monitoring, load reconstruction, model validation, and model updating. Furthermore, more recent full-field imaging techniques can be accomplished with relatively low-cost, commercially-available off-the-shelf cameras. However, these measurement procedures have other limitations that must be considered such as the ability to only measure visibly accessible points on a structure and a more limited dynamic range and bandwidth than can be achieved with accelerometers or strain gages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Laser-Induced Enhancement of Acoustic Mode Quality Factor Revealed by Correlated Single-Particle Optical and Electron Microscopy

Acoustic modes in plasmonic nanostructures provide fundamental insights into their optomechanical behavior at the nanoscale, enabling emerging applications in plasmon-enhanced optomechanics, ultrasensitive sensing, and nanoscale energy transduction. Here we explore the modulation of acoustic phonon dynamics in lithographically fabricated gold nanodisks via laser-induced photothermal annealing. Using a correlated approach that utilizes both single-particle transient extinction spectroscopy and advanced electron microscopy, we directly link nanoscale structural transformations to changes in mechanical properties as probed through the coherence of the excited acoustic modes. Specifically, ultrafast pump–probe microscopy reveals an enhancement in the acoustic mode quality factor of annealed gold nanodisks, indicative of reduced damping and improved vibrational coherence. Structural characterization via scanning electron microscopy and electron backscatter diffraction confirms that photoinduced annealing results in smoother surface morphology and overall enhanced crystallinity. The improved crystalline order reduces defect and crystal boundary scattering, which we suggest as the reason underlying the lower quality factor before annealing. Furthermore, these findings demonstrate that targeted structural engineering at the nanoscale offers a powerful strategy for optimizing the optomechanical performance of plasmonic nanostructures, with broad implications for the design of next-generation nanophotonic and optomechanical systems.

Annealing (metallurgy)↗
DOE OSTI2025

Manufacturing Cost Analysis for PEM Electrolyzers and Perspectives for Future Cost Reduction

Electrolyzer capital costs strongly influence the total levelized cost of hydrogen production and have implications for hydrogen deployment. Current electrolyzer costs are high, and large cost reductions may be needed to achieve competitive hydrogen costs and targets. Understanding pathways for cost reduction via R&D and deployment is a critical research area for informed energy planning and enabling hydrogen use. This work presents bottom-up cost estimates of polymer electrolyte membrane (PEM) electrolyzer systems tied to design specifications and discusses perspectives for cost reduction opportunities based on ongoing research. We use a detailed manufacturing and process model for a 1 MW PEM electrolyzer stack and balance of plant (BOP) for rigorous cost estimation. This allows for robust estimates of component and manufacturing costs and examination of key cost contributors. Stack costs are dominated by material costs such as iridium and platinum catalysts, especially at high manufacturing rates; power electronics and hydrogen purification equipment are the largest contributors to BOP cost. At higher manufacturing rates, better equipment utilization could reduce stack costs significantly, and we estimate that experience and bulk purchasing will allow for cost reductions to some BOP components. Still, many well-established BOP technologies and stack material costs are less likely to see significant cost reductions at high manufacturing rates. As such, manufacturing scale is limited in how much it can reduce electrolyzer costs, and additional advances for cost reduction may be needed to achieve cost targets. It will likely take many combined strategies to achieve significant cost reductions for electrolyzers and enable low-cost hydrogen production. We can use our manufacturing cost model to quantify potential cost reductions from the considerations described above and demonstrate pathways to lower cost electrolyzers. This allows for better understanding of cost reduction strategies and enables more informed research, development, and deployment for electrolyzers.

cost↗
DOE OSTI2026

Extending Component Lifetime And Improving Inverter Reliability (ECLAIIR)

Inverter reliability remains one of the most persistent challenges limiting the performance, availability, and economic viability of utility‑scale photovoltaic (PV) plants. Industry data consistently show that inverters account for the highest share of corrective maintenance events and unplanned outages across PV fleets. These failures result in energy losses, increased O&M costs, and reduced confidence in long‑term solar asset performance. Motivated by these challenges, this project—Extending Component Lifetime and Improving Inverter Reliability (ECLAIIR)—was undertaken to systematically investigate inverter degradation and failure mechanisms, develop predictive maintenance capabilities, and establish data‑driven pathways to improve service life and reduce the Levelized Cost of Energy (LCOE) for large‑scale PV systems. The primary goal of the project was to identify pre‑failure signatures in string inverters using both lab‑based accelerated lifetime testing and field‑based data and to develop predictive maintenance algorithms that can anticipate inverter faults before they occur. Through collaboration with inverter testing laboratory, solar PV plant owner, and failure‑analysis experts, the project advanced the technical understanding of inverter reliability. By instrumenting inverters with thermistors, humidity sensors, power‑quality meters, and acoustic sensors, the research established how multiple sensing modalities can reliably detect deviations from normal behavior hours to days before failure. These findings substantially enhance scientific understanding of inverter failure kinetics and provide the PV industry with the most comprehensive cross‑OEM characterization of early‑stage failure indicators reported to date. Technically, the project demonstrated the effectiveness of predictive maintenance by developing and validating the PreDICT (Predictive Diagnostics of PV Inverters Using Condition Monitoring and Trend Analysis) framework—a multi‑layer diagnostic architecture combining peer‑to‑peer analytics, historical trend modeling, and advanced machine‑learning techniques such as the Sequential Conditional Variational Autoencoder (SCVAE). This predictive model achieved more than 90% accuracy in detecting pre‑failure conditions and provided up to four days of lead time before inverter failure in field scenarios. Economically, the project’s LCOE analysis showed that predictive maintenance can reduce lifetime energy losses and minimize corrective maintenance interventions. Modeling indicated that, depending on inverter failure rates and replacement timelines, predictive maintenance can significantly reduce LCOE impacts associated with inverter downtime: from as high as 19.4% under conventional maintenance strategies to 0.1%–10.17% when predictive analytics are adopted. These results confirm that predictive maintenance is both technically feasible and economically advantageous for utilities and plant operators. The project’s findings also have broad public benefit. By improving inverter reliability and reducing downtime, predictive maintenance directly increases electricity generation from existing PV assets. Enhanced reliability lowers operational costs for utilities, which can translate over time into lower energy costs for consumers. Furthermore, the project’s technical publications, conference presentations, and industry workshops ensure that knowledge gained is shared broadly across the solar industry, supporting workforce development and enabling utilities of all sizes to adopt modern asset‑health monitoring practices. The retrofitting case study and service‑life prediction framework further support informed decision‑making for aging PV fleets, helping operators extend system life and reduce electronic waste. In summary, the ECLAIIR project significantly advanced the state of knowledge on inverter degradation, demonstrated the technical and economic value of predictive maintenance, and delivered actionable tools and insights that support more reliable, cost‑effective, and sustainable PV plant operation. The outcomes of this project will continue to inform utility practices, guide inverter design improvements, and strengthen the long‑term performance of solar assets nationwide.

14 SOLAR ENERGY↗
DOE OSTI2025

Status of the development and testing of in-vessel and ECH-protection components for the ITER low-field side reflectometer

The ITER Low-Field Side Reflectometer (LFSR) is a critical diagnostic system designed to measure edge electron density profiles, fluctuations, and plasma rotation in ITER. This paper presents the latest developments in the design, testing, and validation of key in-vessel and Electron Cyclotron Heating (ECH) protection components. The LFSR antenna array has been optimized to provide robust coverage over expected plasma vertical displacements and a Doppler measurement for plasma rotation. Further, a comprehensive assessment of a 170-GHz diffraction grating and a novel stray-ECH power monitor demonstrates effectiveness in mitigating the impact of stray ECH power on sensitive microwave electronics. Additionally, an advancement in anti-reflective technology for millimeter waves significantly improves transmission of LFSR's vacuum window while meeting ITER's stringent safety and operational requirements. These results support the continued integration of LFSR into ITER, ensuring its diagnostic capabilities remain resilient under reactor-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Overview on Current Activities of Conduction-Cooled SRF Accelerators and their Applications

When Nb3Sn was reintroduced to the SRF community as an alternative to pure niobium, one key motivation has been to reduce the cryogenic requirements of new and existing accelerators by shifting from 2 K to 4 K operation. Meanwhile, a variety of implementations beyond research machines are being explored. The combination of Nb3Sn with conventional cryocoolers, enabling cryogen-free operation, has paved the way for the development of compact, standalone systems suitable for applications far beyond research, such as enhancing the durability of synthetics via crosslinking or sterilizing food and medical equipment, as well as environmental cleanup when it comes to decontaminating liquid and solid waste material. So, while fundamental R&D continues to refine Nb3Sn resonators, exploring improvements such as replacing the niobium substrate with copper, parallel research efforts are investigating how the increased beam power provided by SRF could expand the commercial use of electron beams. This presentation aims to deliver a comprehensive overview of ongoing research efforts to harness the benefits of SRF through Nb3Sn and conduction cooling.

Vennekate, John [Thomas Jefferson National Acceler↗
DOE OSTI2024

Investigating instabilities in magnetized low-pressure capacitively coupled RF plasma using particle-in-cell (PIC) simulations

The effect of a uniform magnetic field on particle transport in low-pressure radio frequency (RF) capacitively coupled plasma (CCP) has been studied using a particle-in-cell model. Three distinct regimes of plasma behavior can be identified as a function of the magnetic field. In the first regime at low magnetic fields, asymmetric plasma profiles are observed within the CCP chamber due to the effect of $\overrightarrow{E}$ × $\overrightarrow{B}$ drift. As the magnetic field increases, instabilities develop and form self-organized spoke-shaped structures that are distinctly seen within the bulk plasma closer to the sheath. In this second regime, the spoke-shaped coherent structures rotate inside the plasma chamber in the -$\overrightarrow{E}$ × $\overrightarrow{B}$ direction, where $\overrightarrow{E}$ × $\overrightarrow{B}$ are the DC electric and magnetic field vectors, respectively, and the DC electric field exists in the sheath and pre-sheath regions. The spoke rotation frequency is in the megahertz range. As the magnetic field strength increases further, the rotating coherent spokes continue to exist near the sheath. The coherent structures are, however, accompanied by new small-scale incoherent structures originating and moving within the bulk plasma region away from the sheath. This is the third regime of plasma behavior. The threshold values of the magnetic field between these regimes were found not to vary with changing plasma reactor geometry (e.g., area ratio between ground and powered electrodes) or the use of an external capacitor between the RF-powered electrode and the RF source. The threshold values of the magnetic field between these regimes shift toward higher values with increasing gas pressure. Analysis of the results indicates that the rotating structures are due to the lower hybrid instability driven by density gradients and electron-neutral collisions. This paper provides guidance on the upper limit of the magnetic field for instability-free operation in low-pressure CCP-based semiconductor deposition and etch systems that use the external magnetic field for plasma uniformity control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simulations of Positron Capture at Ce+BAF

We present a capture concept for the continuous wave (CW) polarized positron injector for the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab (Ce+BAF). This two-step concept is based on (1) the generation of bremsstrahlung radiation by a longitudinally polarized electron beam 1 mA, 120 MeV, 90% polarization), passing through a tungsten target, and (2) the production of e+e--pairs by these bremsstrahlung photons in the same target. To provide highly-polarized positron beams (>60% polarization) or high-current positron beams (>1 µA) with low polarization for nuclear physics experiments, the positron source requires a flexible capture system with an adjustable energy selection band. The results of beam dynamics simulations and calculations of the power deposited in the positron capture section are presented.

Ushakov, Andriy↗
DOE OSTI2024

Simulations of Positron Capture at Ce+BAF

We present a capture concept for the continuous wave (CW) polarized positron injector for the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab (Ce+BAF). This two-step concept is based on (1) the generation of bremsstrahlung radiation by a longitudinally polarized electron beam 1 mA, 120 MeV, 90% polarization), passing through a tungsten target, and (2) the production of e+e--pairs by these bremsstrahlung photons in the same target. To provide highly-polarized positron beams (>60% polarization) or high-current positron beams (>1 µA) with low polarization for nuclear physics experiments, the positron source requires a flexible capture system with an adjustable energy selection band. The results of beam dynamics simulations and calculations of the power deposited in the positron capture section are presented.

Ushakov, Andriy↗
DOE OSTI2025

First-Principles Studies on Sc 2 RuZ (Z = Si, Ge, Sn) Inverse Heusler Alloys: Structural, Electronic, and Transport Properties

The continuous demand for efficient, nontoxic, and thermally stable materials for room-temperature energy conversion motivates the exploration of novel thermoelectric systems beyond the traditional magnetic Heusler alloys. While full and half-Heusler compounds, especially Co-, Ni-, and Mn-based systems, have demonstrated promising thermoelectric properties, their typically high operating temperatures and magnetic complexities limit their applicability in ambient thermal management. In this context, we investigate whether Sc-based inverse Heusler alloys can offer a viable nonmagnetic alternative with competitive thermoelectric performance. In this work, we perform a systematic first-principles study of the inverse Heusler compounds Sc 2 RuZ (Z = Si, Ge, Sn), focusing on their structural, electronic, mechanical, and thermodynamic-thermoelectric properties. Density Functional Theory (DFT) was employed to compute optimized lattice structures and band dispersion, while dynamical stability was assessed via phonon calculations. Thermoelectric transport coefficients, including Seebeck coefficient, electrical conductivity, and thermal conductivity, were estimated using the semiclassical Boltzmann transport theory within the constant relaxation time approximation. Our results show that all Sc 2 RuZ compounds are thermodynamically stable semiconductors with indirect band gaps of 0.12–0.16 eV and exhibit high elastic moduli, especially Sc 2 RuSn, which demonstrates superior stiffness and incompressibility. Importantly, all compounds display promising room-temperature thermoelectric characteristics, including high Seebeck coefficients and power factors. These findings reveal that Sc 2 RuZ alloys represent a rare class of stable, nonmagnetic inverse Heusler semiconductors with intrinsic thermoelectric potential at room temperature, unlike many existing Heusler systems optimized for spintronics or high-temperature operation. This work expands the known design space for Heusler-based thermoelectrics and offers a theoretical basis for experimental realization of efficient, low-temperature, nonmagnetic thermoelectric materials.

alloys↗
DOE OSTI2025

Beyond the four core effects: revisiting thermoelectrics with a high-entropy design

Low-exergy waste heat, which constitutes the majority of industrial-scale thermal losses, remains largely unrecoverable with conventional technologies. Thermoelectrics offer a solid-state solution for converting this hard-to-access energy into electricity, making them attractive for decentralized power generation and sensor applications. High-entropy materials (HEMs) have gained traction as a strategy for better-performing thermoelectrics, but the mechanisms driving their benefits require further exploration. This article highlights key insights for heat and electronic transport in HEMs. For heat transport, we argue that reduced, and often ultralow, lattice thermal conductivity in HEMs—with respect to ordered counterparts—can be taken for granted, emerging naturally as a fifth core effect of high-entropy systems. While band convergence is often considered beneficial for electronic transport, its impact depends strongly on the electronic structure. We summarize the scenarios where it can be detrimental to thermoelectric performance. These insights motivate strategies that align seamlessly with advancements in artificial intelligence and data-driven approaches, helping accelerate the discovery of next-generation thermoelectric materials.

Oses, Corey [Johns Hopkins Univ., Baltimore, MD (U↗