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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Stabilizing Nickel‐Rich Cathodes in Aqueous Process through Nanocellulose as Water Barrier

Nickel-rich LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC 811) cathode offers high voltage and high specific capacity, making it promising for high energy density batteries. However, large-scale manufacturing of aqueous-processed NMC 811 electrodes remains challenging due to proton exchange causing material decomposition and capacity loss. This work addresses this issue by constructing an in situ nanocellulose protective layer for NMC 811 particles via electrostatic interactions during the slurry preparation. For the first time, the interatomic spacing between inter-chains of nanocellulose is measured through wide-angle X-ray scattering and demonstrate the ability to effectively confine interlayer water using atomistic simulations. Moreover, this nanocellulose coverage simultaneously minimizes Li + surface segregation and mitigates water infiltration. Owing to less material decomposition during the aqueous processing, nanocellulose-protected NMC electrodes exhibit higher initial coulombic efficiency (83% vs 62% at 0.1C) and capacity (133 vs 59 mAh g −1 at 6C) than unprotected electrodes. Additionally, optimized aqueous-processed NMC electrodes offer comparable or even superior electrochemical properties compared to the electrodes fabricated using the conventional toxic organic solvent, N-methyl-2-pyrrolidone. Consequently, the developed approach enables affordable, sustainable aqueous processing for Nickel-rich NMC 811 cathodes with excellent electrochemical performances.

25 ENERGY STORAGE↗
DOE OSTI2025

Silylsilane‐Substituted Polymers: Fluorine‐Free, Liquid Repellent, and Hydrolytically Stable Alternatives to Siloxanes

Abstract Per‐ and polyfluoroalkyl substances (PFAS) are omniphobic and exceptionally stable, making them ideal for a wide range of materials applications. However, as “forever chemicals”, their exceptional persistence and bioaccumulation have generated an increasing amount of environmental and health concerns, prompting the search for fluorine‐free alternatives. Siloxane‐based materials are therefore interesting to examine as PFAS alternatives due to their low surface energy and hydrophobicity but suffer from hydrolytic instability of Si─O linkages. To address this challenge, a novel methacrylate monomer, 3‐[tris(trimethylsilyl)silyl]propyl methacrylate (M‐silyl), is designed containing Si─Si bonds rather than Si─O bonds of siloxanes. Polymers derived from M‐silyl (P‐silyl) is prepared by controlled free radical polymerization and compared with their siloxane analogues after coating on silicon wafers. Contact angle (CA) measurements confirmed P‐silyl to be hydrophobic (advancing/receding water CA = 109.7°/83.0°), with a low‐hysteresis for oil (lyophobic) (hexadecane CA hysteresis = 2.0°), comparable to its siloxane‐based counterpart. Importantly, P‐silyl maintained these surface properties after exposure to acidic or basic conditions, while siloxane analogues lost hydrophobicity. Consequently, the incorporation of Si ─ Si linkages into the design of the polymer enables chemically stable, fluorine‐free alternatives for water‐repellent and low hysteresis surface coatings and advances the design of fluorine‐free functional materials.

fluorine-free↗
DOE OSTI2026

Production of High Yield, Ultra‐Shallow Nitrogen‐Vacancy Centre Ensembles Through High Purity Forming gas Annealing

Dense, ultra‐shallow (<10 nm from the surface) ensembles of nitrogen‐vacancy (NV) centers in diamond are sought‐after for realising practical quantum sensing at the nanoscale. However, these ensembles typically suffer from reduced NV creation efficiency and spin coherence compared to their deeper and bulk counterparts. Consequently, most demonstrations in the literature to date have been restricted to using single NV centers with atypical coherence and charge stability properties not achievable across entire ensembles. Here, in this work, we demonstrate that controlled annealing in a high purity forming gas atmosphere improves near‐surface NV formation efficiency to over 20%. This environment preserves a high quality hydrogen termination throughout the anneal, avoiding material etching over many hours at temperatures up to 1100°C and possibly helping to suppress vacancy out‐diffusion. We show that high temperature annealing is especially vital for improving spin properties in high density, ultra‐shallow implanted samples due to the localised damage profiles produced. By allowing the formation of high yield NV ensembles with improved spin properties, the optimised forming gas anneal can facilitate the reliable production of more sensitive diamond sensors than have previously been accessible.

Healey, Alexander J. [Royal Melbourne Institute of↗
DOE OSTI2026

Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction-Driven Restructuring

Conventional preparation of supported bimetallic catalysts relies on solution-mediated metal salt immobilization and pre-formation of alloy nanoparticles before reaction. Here, we report a fundamentally different synthesis strategy of using a physical mixture of salt precursors to generate an active catalyst during reaction. The catalytic structure is generated in situ from Pd3(OAc)6, Au(OH)3, and KOAc through H2 treatment and reaction-driven restructuring under vinyl acetate monomer (VAM) synthesis conditions. Ascertained from in situ X-ray diffraction and operando infrared spectroscopy analyses, reduction treatment produces segregated Pd and Au domains, and subsequent exposure to a VAM reaction mixture triggers dynamic extraction of Pd from the metal surface. This latter process, mediated by acetate-assisted redox cycles, facilitates Pd migration toward Au domains to form a near-surface localized Pd50Au50 alloy phase. Monometallic Pd domains serve as a reservoir of Pd to the alloy phase, leading to and sustaining a more Pd-enriched active surface and a higher population of accessible Pd sites, compared to a conventionally prepared K-PdAu/SiO2 catalyst. Consequently, this leads to a twofold increase in the VAM formation rate, demonstrating highly active bimetallic catalysts can be generated through the gas-phase treatment of physically mixed ionic precursors.

Cha, Byeong Jun [Rice University]↗
DOE OSTI2024

Multilaminate Energy Storage Films from Entropy‐Driven Self‐Assembled Supramolecular Nanocomposites

Abstract Composite materials comprising polymers and inorganic nanoparticles (NPs) are promising for energy storage applications, though challenges in controlling NP dispersion often result in performance bottlenecks. Realizing nanocomposites with controlled NP locations and distributions within polymer microdomains is highly desirable for improving energy storage capabilities but is a persistent challenge, impeding the in‐depth understanding of the structure–performance relationship. In this study, a facile entropy‐driven self‐assembly approach is employed to fabricate block copolymer‐based supramolecular nanocomposite films with highly ordered lamellar structures, which are then used in electrostatic film capacitors. The oriented interfacial barriers and well‐distributed inorganic NPs within the self‐assembled multilaminate nanocomposites effectively suppress leakage current and mitigate the risk of breakdown, showing superior dielectric strength compared to their disordered counterparts. Consequently, the lamellar nanocomposite films with optimized composition exhibit high energy efficiency (>90% at 650 MV m −1 ), along with remarkable energy density and power density. Moreover, finite element simulations and statistical modeling have provided theoretical insights into the impact of the lamellar structure on electrical conduction, electric field distribution, and electrical tree propagation. This work marks a significant advancement in the design of organic–inorganic hybrids for energy storage, establishing a well‐defined correlation between microstructure and performance.

Li, He↗
DOE OSTI2024

The Defects Genome of Janus Transition Metal Dichalcogenides

2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (V S and V Se ) and double chalcogen vacancy (V S −V Se ), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. Finally, the overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.

2D materials↗
DOE OSTI2024

Mechanochemically Robust LiCoO 2 with Ultrahigh Capacity and Prolonged Cyclability

Pushing intercalation-type cathode materials to their theoretical capacity often suffers from fragile Li-deficient frameworks and severe lattice strain, leading to mechanical failure issues within the crystal structure and fast capacity fading. This is particularly pronounced in layered oxide cathodes because the intrinsic nature of their structures is susceptible to structural degradation with excessive Li extraction, which remains unsolved yet despite attempts involving elemental doping and surface coating strategies. Herein, a mechanochemical strengthening strategy is developed through a gradient disordering structure to address these challenges and push the LiCoO 2 (LCO) layered cathode approaching the capacity limit (256 mAh g -1 , up to 93% of Li utilization). This innovative approach also demonstrates exceptional cyclability and rate capability, as validated in practical Ah-level pouch full cells, surpassing the current performance benchmarks. Comprehensive characterizations with multiscale X-ray, electron diffraction, and imaging techniques unveil that the gradient disordering structure notably diminishes the anisotropic lattice strain and exhibits high fatigue resistance, even under extreme delithiation states and harsh operating voltages. Consequently, this designed LCO cathode impedes the growth and propagation of particle cracks, and mitigates irreversible phase transitions. In conclusion, this work sheds light on promising directions toward next-generation high-energy-density battery materials through structural chemistry design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In Situ Conversion of Artificial Proton‐Rich Shell to Inorganic Maskant Toward Stable Single‐Crystal Ni‐Rich Cathode

Single-crystal high-nickel oxide with an integral structure can prevent intergranular cracks and the associated detrimental reactions. Yet, its low surface-to-volume ratio makes surficial degradation a more critical factor in electrochemical performance. Herein, artificial proton-rich (ammonium bicarbonate) shell is successfully introduced on the nickel-rich LiNi 0.92 Co 0.06 Mn 0.02 O 2 single crystals for in situ electrochemically conversing into inorganic maskant to enhance stability of cathode. The process is that the surficial enriched proton, once released from the ammonium bicarbonate shell (proton reservoir) during 1st charge, is immediately captured by LiPF 6 , in situ electrochemically conversing to LiF and Li 3 PO 4 sub-nano particle dense maskant (sub-nano F-&P-maskant). The in situ formed compact nano F-&P-maskant significantly resists the cathode against electrolyte attack and improves the surface stability of particles during long-term cycling. Consequently, this surface modification enables 95% capacity retention after 100 cycles at a high voltage of 4.5 V in the half cell and 83% capacity retention after 800 cycles in the full cell. In conclusion, this work demonstrates a strategy for reconstructing the protective layer using the rational design of surficial enriched proton shells for advanced lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Ferromagnetic Atomic d ‐ p Orbital Hybridization for Promoting Al‐S Batteries

Rechargeable aluminum‐sulfur batteries (Al‐S) are emerging as a promising alternative energy storage system beyond lithium‐ion batteries due to their high energy density, abundant material resources, and economic efficiency. However, their practical application remains challenged by sluggish conversion kinetics, polysulfide shuttling, and low sulfur cathode utilization. While extensive studies have focused on enhancing polysulfide adsorption through catalytic strategies, the roles of electronic structure in dictating catalytic performance remain underexplored. Here, this work unveils the critical effect of unpaired electronic structure on the catalytic performance of single atom ferromagnetic transition metals through a systematic evaluation of three typical atomically dispersed ferromagnetic single atoms—Fe, Co, and Ni—supported on porous carbon (denoted as PC‐SAFAs). Comprehensive characterizations and density functional theory (DFT) calculations reveal that the PC‐SAFe catalysts, exhibiting the highest spin polarization arising from unpaired electrons, demonstrate the strongest interactions with polysulfide, thereby facilitating rapid and reversible polysulfide conversion reactions. Consequently, Al‐S batteries incorporating the optimized PC‐SAFe cathode achieve an impressive specific capacity of 508.8 mAh g −1 at 1.0 A g −1 after 500 cycles, along with much improved rate capability. In conclusion, this work provides a deeper understanding of the role of electronic structure in catalytic chemistry, and offers new insights for developing high‐performance Al‐S batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailoring the Reaction Heterogeneity for Robust Li‐Rich Cathodes

The practical application of Li-rich Mn-based layered oxides (LLO) cathode is hindered by severe capacity and voltage degradation resulting from severe oxygen release and irreversible phase transition. In this work, the reaction heterogeneity, which describes the spatially resolved electrochemical divergence within individual cathode particles, is engineered through compositional gradient design to couple Li + transport kinetics and the anion redox activity between particle interiors and surfaces. It is revealed that Co/Mn concentration gradient within particles creates heterogeneous phase content distribution and structural ordering, inducing surface-bulk reaction heterogeneity that significantly impacts the overall electrochemical performance. Specifically, Li 2 MnO 3 -poor and Co-enriched surface effectively mitigates the oxygen loss and enhances electrochemical reaction kinetics, benefited from the reduced surface redox reactivity and induced highly ordered intra-layered cationic arrangement. Meanwhile, the Li 2 MnO 3 -enriched core with slight Li/Ni intermixing provides high reversible capacity and strong mechanical stability. Consequently, the greatly enhanced anion redox reversibility, Li + diffusion dynamics, and structure stability endow LLO with exceptional electrochemical properties, showing a capacity retention of 86.0% and a reduced voltage decay of 0.518 mV per cycle after 500 cycles at 1 C. This work provides a valuable strategy to tailor the redox chemistry and achieve robust LLO.

25 ENERGY STORAGE↗
DOE OSTI2025

Lifting Triplet Degeneracy Through Organic‐Cation Driven Structural Perturbation to Modulate Luminescence of Sb 3+ ‐Doped Double Perovskite

The spin-orbit coupling (SOC) and the Jahn-Teller effect (JTE) alter the orbital degeneracy in materials, leading to unique optical, electronic, and magnetic properties essential in spintronics, quantum computing, and light-emitting diodes (LEDs). Here, the study employs luminescent p-xylylenediammonium (PXA) instead of Cs+ in Cs2NaInCl6 to yield 2D Sb3+-doped (PXA)2NaInCl8 double perovskite and demonstrates a non-degenerate triplet state resulting from enhanced JTE in the strong SOC regime, featuring distinct emission centers. Consequently, a broadband emission from both PXA and [SbCl6]3− spans the entire spectrum (350–750 nm), representing a rare single-source multi-emissive 2D perovskite. With in-depth comparative structural, temperature-dependent photo-physical, and theoretical studies, it is elucidated that the synergistic effect of SOC and JTE on the Eg and T2g lattice modes modulate the electronic structure of [SbCl6]3− by splitting the doubly degenerate E levels of 3 T$^{*}_{1u}$ into non-degenerate states. The physical model, supported by theoretical studies, explains the energy level splitting required to realize two kinds of radiative minima in the relaxed excited state.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Operando Neutron Imaging of Lithium Flux and Gradient Cathode Design for Enhanced Kinetics in High‐Loading All‐Solid‐State Li─S Batteries

All-solid-state Li–sulfur batteries (ASSLSBs) are considered promising candidates for next-generation energy storage owing to their inherent safety, high energy density, and abundant sulfur resources. However, slow redox kinetics greatly limit sulfur utilization during solid-solid sulfur reactions, leading to significant challenges to achieve efficient performance in high-mass-loading ASSLSBs. Here, operando neutron image is employed to directly visualize, for the first time, that sluggish Li + transport kinetics and the uneven distribution of Li + during cathodic reactions are critical factors limiting sulfur conversion. To address this issue, gradient cathode architectures comprising three and five layers are designed, in which catholyte concentrations are strategically varied to optimize Li-ion flux and enhance ionic conductivity of the whole composite cathode electrode. Operando neutron imaging distinctly visualizes and confirms that three-layer gradient approach significantly enhances Li-ion mobility, resulting in more uniform redox reactions and greatly improved sulfur utilization compared to traditional non-gradient structures. Consequently, the three-layer gradient cathode achieves superior rate performance and reduced electrode polarization at high sulfur mass loadings of 4.5 and 6.0 mg cm −2 . Furthermore, the applicability and scalability of this design are demonstrated in a five-layer gradient cathode architecture, achieving an impressive discharge specific capacity increase from 656 mAh g −1 (three-layer gradient) to 1232 mAh g −1 at 1/20 C for ultra-high sulfur loading of 7.5 mg cm −2 . In conclusion, this innovative gradient cathode design offers substantial advancements in understanding and overcoming Li-ion transport limitations, paving the way toward practical, high-energy-density ASSLSBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Observation of Topological Chirality Switching Induced Freezing of a Skyrmion Crystal

Magnetic skyrmions are topologically protected quasi-particles with a well-defined chirality. Control over their chirality is proposed as an additional feature for encoding data bits or as qubits in quantum computing due to their high efficiency and stability against achiral magnetic textures. Here it is shown that an in-plane magnetic field can be utilized to reshape the energy barriers between different skyrmionic bubbles (e.g., Bloch type, type-II) enabling spontaneous chirality fluctuations with a frequency that increases with the strength of the in-plane field. The insulating van der Waals ferromagnet CrBr3 is used as an archetypal system for low damping, reduced energy dissipation and a high number of magnetic phases to capture the chirality dynamics in real time through cryo-Lorentz transmission electron microscopy. It is observed that the interplay between the intrinsic Dzyaloshinskii–Moriya interaction and out-of-plane field biased the chirality dynamics, favoring one handedness over the other. A remarkable consequence of the spontaneous chirality switching mechanism is that it induces a freezing (or crystallization) process in the skyrmion lattice. As the bubbles fluctuate between Bloch and type-II they elongate and shrink parallel to the in-plane field. Subsequently, the overall lattice crystallizes along the in-plane field direction, inducing a phase transition from a disordered liquid state to a hexatic phase where skyrmions are highly ordered resembling that of a solid. The results indicate chirality as an active element in the creation of topologically protected skyrmion crystals unveiling pathways toward chiral spintronic device platforms with tunable embedded configuration.

2D Phase Transition↗
DOE OSTI2026

Phase Synergy Enables Low‐Power Ferroelectric Switching in HfO 2 Epitaxial Films

HfO 2 -based ferroelectric materials have emerged as leading candidates for next-generation non-volatile memory technologies, owing to their nanoscale robust ferroelectricity and complementary metal–oxide–semiconductor (CMOS) compatibility. However, challenges and debates persist in advancing and comprehensively understanding their ferroelectric behavior. In particular, conventional approaches typically regard non-ferroelectric phases as detrimental and primarily focus on suppressing their formation, yet overlooking their potentially synergistic contributions—particularly those of the tetragonal (T) phase. Here, we unambiguously clarify the beneficial role of the T-phase and introduce a phase-boundary engineering strategy that deliberately harnesses it to enhance ferroelectricity in HfO 2 films. By stabilizing optimal coherent boundaries between ferroelectric orthorhombic (O) and T phases in epitaxial La-doped HfO 2 films, we achieve significant improvements in ferroelectric properties—doubling the remanent polarization (P r ∼ 30 µC/cm 2 ) and substantially reducing the coercive field (E c ∼ 3 MV/cm) by 30% compared to low-La doped samples without such boundaries. Atomic-scale electron microscopy reveals the structural nature of the atomically sharp, coherent O–T boundaries. Combined with deep-learning enhanced molecular dynamics simulations, our results unravel that these boundaries facilitate intermediate polarization states that lower the switching energy barrier. Consequently, phase coexistence shifts from an inherent drawback to a tunable design element, offering a broadly applicable route to ultra-low-power HfO 2 -based nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Orientation Control in Epitaxial PdO Thin Films Grown on MgO (001) – Role of Oxygen Chemical Potential

Control of crystal orientations in thin films of functional materials allowsedictive tuning of their strain states, electronic properties, and surface chemical reactivity. Here, conditions for orientation control in epitaxial PdO films are investigated. Due to its tetragonal structure, PdO can form two orientational relationships with the MgO (001). It is shown that, under an oxygen-rich environment provided by oxygen-plasma-assisted molecular beam epitaxy, both (00l)- and (100)-oriented PdO domains form on MgO (001). Subsequent thermal annealing in a vacuum promotes film restructuring to a predominantly (100)-oriented PdO with improved crystallinity. Ab initio calculations reveal that the (001) orientation has lower strain energy but weaker interfacial interactions and serves as an oxygen vacancy sink, whereas the (100) orientation benefits from significantly stronger MgO─PdO bonding. Consequently (100)-oriented domains become favored under oxygen-poor conditions. A mechanism is proposed whereby vacuum annealing drives orientation transformation by generating oxygen vacancies that destabilize the (001) domains and promote (100) ordering. These findings deepen the understanding of how oxygen content impacts interfacial stability and reorganization, thereby offering a route to tune domain orientations in oxide thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

All‐Solid‐State Batteries With Mechanically Stable Interfaces Consisting of a Zero‐Strain Cation‐Disordered Rocksalt Cathode

Interface stabilization is critical to the development of working all‐solid‐state batteries. Rigid cathode/solid electrolyte interfaces often disintegrate due to anisotropic volume change of cathode‐active materials, resulting in irreversible capacity loss. Herein, we demonstrate that Li 1.211 Mo 0.467 Cr 0.3 O 2 (LMCO), a pioneering cation‐disordered rocksalt oxide (DRX) cathode that has intrinsically small volume change upon lithium intercalation, can be integrated with a thiophosphate‐based solid electrolyte for all‐solid‐state batteries. Interface stability of the all‐solid LMCO cell was investigated by electrochemical impedance spectroscopy, X‐ray micro‐computed tomography, and electron microscopy. Since LMCO was initially synthesized as a layered phase exhibiting a large volume change, interface disintegration can be observable in the early cycles. As layered LMCO phase‐transformed into DRX LMCO in subsequent cycles, reintegration of the interfaces occurs within a pressurized cell as a result of its zero‐stain behavior. Consequently, the DRX LMCO cathode maintains interface integrity, and thus electrical wiring, over an extended number of cycles, leading to improved capacity retention with small internal cell resistance.

DRX↗
DOE OSTI2026

Understanding Operando Water Management in Hydroxide‐Exchange‐Membrane Fuel Cells

The water balance in hydroxide-exchange-membrane fuel cells (HEMFCs) is a key challenge for improved performance and durability, intimately linked with the various interfaces and coupled phenomena. For every 4 electrons produced, 4 water molecules are generated in the anode and 2 consumed in the cathode, while electroosmosis transports water across the HEM from the cathode to the anode. Consequently, a concentration gradient drives water back, from anode to cathode. Ineffective water management could lead to cathode dry-out, limiting reaction rate and causing ionomer degradation, or to anode flooding. To address these concerns, it is critical to measure the water transport operando . Herein, a home-built water-flux station is used to measure total water flux during cell operation with different inlet relative humidities and back pressures. Increasing the HEM thickness fourfold decreases the water flux at high current density, and utilizing microporous layers on both the anode and cathode decreases the water flux from the anode to the cathode. However, the most significant variable in changing the water flux was found by increasing the anode back pressure. Furthermore, humidity cycling significantly changed electrochemical performance without affecting the overall water fluxes. These findings can be translated to other devices utilizing an HEM.

AEMFC↗
DOE OSTI2024

Inverse Design of Photonic Surfaces via High throughput Femtosecond Laser Processing and Tandem Neural Networks

Abstract This work demonstrates a method to design photonic surfaces by combining femtosecond laser processing with the inverse design capabilities of tandem neural networks that directly link laser fabrication parameters to their resulting textured substrate optical properties. High throughput fabrication and characterization platforms are developed that generate a dataset comprising 35280 unique microtextured surfaces on stainless steel with corresponding measured spectral emissivities. The trained model utilizes the nonlinear one‐to‐many mapping between spectral emissivity and laser parameters. Consequently, it generates predominantly novel designs, which reproduce the full range of spectral emissivities (average root‐mean‐squared‐error < 2.5%) using only a compact region of laser parameter space 25 times smaller than what is represented in the training data. Finally, the inverse design model is experimentally validated on a thermophotovoltaic emitter design application. By synergizing laser‐matter interactions with neural network capabilities, the approach offers insights into accelerating the discovery of photonic surfaces, advancing energy harvesting technologies.

36 MATERIALS SCIENCE↗