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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnetic Switching in Monolayer 2D Diluted Magnetic Semiconductors via Spin‐to‐Spin Conversion

Abstract The integration of 2D van der Waals (vdW) magnets with topological insulators or heavy metals holds great potential for realizing next‐generation spintronic memory devices. However, achieving high‐efficiency spin–orbit torque (SOT) switching of monolayer vdW magnets at room temperature poses a significant challenge, particularly without an external magnetic field. Here, it is shown field‐free, deterministic, and nonvolatile SOT switching of perpendicular magnetization in the monolayer, diluted magnetic semiconductor (DMS), Fe‐doped MoS 2 (Fe:MoS 2 ) at up to 380 K with a current density of ≈7 × 10 4 A cm −2 . The in situ doping of Fe into monolayer MoS 2 via chemical vapor deposition and the geometry‐induced strain in the crystal break the rotational switching symmetry in Fe:MoS 2 , promoting field‐free SOT switching by generating out‐of‐plane spins via spin‐to‐spin conversion. An apparent anomalous Hall effect (AHE) loop shift at a zero in‐plane magnetic field verifies the existence of z spins in Fe:MoS 2 , inducing an antidamping‐like torque that facilitates field‐free SOT switching. This field‐free SOT application using a 2D ferromagnetic monolayer provides a new pathway for developing highly power‐efficient spintronic memory devices.

Chen, Siwei [Department of Mechanical Engineering ↗
DOE OSTI2024

Moderate active Fe 3+ doping enables improved cationic and anionic redox reactions for wide-voltage-range sodium storage

Layered metal oxides are promising cathode materials for sodium-ion batteries (SIBs) due to their high theoretical specific capacity and wide Na + diffusion channels. However, the irreversible phase transitions and cationic/anionic redoxes cause fast capacity decay. Herein, P2-type Na 0.67 Mg 0.1 Mn 0.8 Fe 0.1 O 2 (NMMF-1) cathode material with moderate active Fe 3+ doping has been designed for sodium storage. Uneven Mn 3+ /Mn 4+ distribution is observed in NMMF-1 and the introduction of Fe 3+ is beneficial for reducing the Mn 3+ contents both at the surface and in the bulk to alleviate the Jahn–Teller effect. The moderate Fe 3+ /Fe 4+ redox can realize the best tradeoff between capacity and cyclability. Therefore, the NMMF-1 demonstrates a high capacity (174.7 mAh g -1 at 20 mA g -1 ) and improved cyclability (78.5% over 100 cycles) in a wide-voltage range of 1.5–4.5 V (vs. Na + /Na). In-situ X-ray diffraction reveals a complete solid-solution reaction with a small volume change of 1.7% during charge/discharge processes and the charge compensation is disclosed in detail. This study will provide new insights into designing high-capacity and stable layered oxide cathode materials for SIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

In-situ formation of stable interface towards Li-in anode for halide solid-state electrolyte

Halide-based solid-state electrolytes (SSEs) are promising candidates for next-generation all-solid-state lithium batteries (ASSLBs) due to their high ionic conductivity and chemical stability. However, their poor interfacial compatibility with lithium metal anode and Li-In alloy significantly hinder practical application due to the requirement for a protective interlayer. In this study, a novel approach to overcome this limitation is presented by introducing iron (Fe) doping into Li 3 InCl 6 (LIC), which enables direct and stable contact with lithium-indium (Li-In) metal without a protective interlayer. Thermodynamic and computational analyses identified Fe 3+ as a suitable dopant based on its similar reduction potential to In 3+ and structural compatibility within the halide lattice. The synthesized 10 at. % Fe-doped LIC exhibits high phase purity, retained ionic conductivity, and notably improved interfacial stability. Full-cell tests using Fe-LIC achieve over 300 cycles with 80 % capacity retention. At the same time, symmetric Li-In/ Fe-LIC/ Li-In cells sustain over 500 h of operation, representing the first reported long-term cycling of LIC-based ASSLB without a protective interlayer. In conclusion, this work establishes Fe doping as an effective strategy to stabilize halide SSEs of In system against Li-In alloy, thereby simplifying cell architecture and advancing the development of safer, high-performance halide-based solid-state electrolytes.

Halide-based solid-state electrolytes↗
DOE OSTI2023

Lattice Oxygen Redox Reversibility Modulation in Enhancing the Cycling Stability of Li-Rich Cathode Materials

The practical application of lithium-rich layered oxides is prohibited by the drawbacks such as severe capacity and voltage degradation resulting from unstable oxygen redox environment and the accompanied irreversible oxygen release. In this report a facile and effective strategy is proposed to regulate the oxygen redox chemistry via foreign Fe doping and its induced intrinsic transition metal (TM) doping as well as the in situ constructed spinel surface layer. The Fe doping, together with the induced intrinsic TM dual doping, can stabilize the lattice oxygen in the bulk due to the formed stronger Fe—O bond, and restrain the irreversible TM migration and then the undesirable phase transformation. More importantly, thermodynamical energy barrier of oxygen activation is dramatically decreased by the O 2p–Fe 3d charge-transfer, allowing stable oxygen redox activity. And the pre-constructed spinel layer can effectively stabilize the surface lattice oxygen and suppress harmful interfacial side-reactions. Such a simple optimizing method make the modified cathode exhibit a high specific capacity of 298 mAh g -1 at 0.2 C, outstanding cycling stability with a superior capacity and voltage retentions of 92.5% and 90.8%, respectively, after 400 cycles at 1 C. This study provides a new direction for developing advanced Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Enhanced low-energy magnetic excitations evidencing the Cu-induced localization in the Fe-based superconductor Fe 0.98 Te 0.5 Se 0.5

Here, we have performed inelastic neutron scattering measurements on optimally doped Fe 0.98 Te 0.5 Se 0.5 and 10% Cu-doped Fe 0.88 Cu 0.1 Te 0.5 Se 0.5 to investigate the substitution effects on the spin excitations in the whole energy range up to 300 meV. It is found that substitution of Cu for Fe enhances the low-energy spin excitations (≤100 meV), especially around the (0.5, 0.5) point, and leaves the high-energy magnetic excitations intact. In contrast to the expectation that Cu with spin 1/2 will dilute the magnetic moments contributed by Fe with a larger spin, we find that the 10% Cu doping enlarges the effective fluctuating moment from 2.85 to 3.13 μB/Fe, although there is no long- or short-range magnetic order around (0.5, 0.5) and (0.5, 0). The presence of enhanced magnetic excitations in the 10% Cu doped sample which is in the insulating state indicates that the magnetic excitations must have some contributions from the local moments, reflecting the dual nature of the magnetism in iron-based superconductors. We attribute the substitution effects to the localization of the itinerant electrons induced by Cu dopants. Furthermore, these results indicate that the Cu doping does not act as electron donor as in a rigid-band shift model, but more as scattering centers that localize the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Template-stabilized oxidic nickel oxygen evolution catalysts

Earth-abundant oxygen evolution catalysts (OECs) with extended stability in acid can be constructed by embedding active sites within an acid-stable metal-oxide framework. In this paper, we report stable NiPbO x films that are able to perform oxygen evolution reaction (OER) catalysis for extended periods of operation (>20 h) in acidic solutions of pH 2.5; conversely, native NiO x catalyst films dissolve immediately. In situ X-ray absorption spectroscopy and ex situ X-ray photoelectron spectroscopy reveal that PbO 2 is unperturbed after addition of Ni and/or Fe into the lattice, which serves as an acid-stable, conductive framework for embedded OER active centers. The ability to perform OER in acid allows the mechanism of Fe doping on Ni catalysts to be further probed. Catalyst activity with Fe doping of oxidic Ni OEC under acid conditions, as compared to neutral or basic conditions, supports the contention that role of Fe 3+ in enhancing catalytic activity in Ni oxide catalysts arises from its Lewis acid properties.

25 ENERGY STORAGE↗
DOE OSTI2025

Reversible Phase Transitions Enable Cyclic Isothermal CO 2 Capture in Redox‐Activated Perovskite‐Structured Sorbents

Sorption‐enhanced steam reforming and gasification using CO 2 sorbents enable the production of H 2 ‐rich syngas from carbonaceous feedstocks but are limited by significant temperature swings and sintering‐induced activity loss. Perovskite‐structured oxides are presented herein as sintering‐resistant, redox‐activated isothermal CO 2 sorbents capable of overcoming these challenges by releasing lattice oxygen to partially oxidize the carbonaceous feedstock while capturing CO 2 , shifting equilibrium toward H 2 production. Building on this, the structural and thermodynamic impact of Fe doping on the CO 2 sorption properties of SrMn 1‐ x Fe x O 3‐ δ is investigated for sorption‐enhanced reforming. Experimental results demonstrate that these sorbents enable isothermal production of high‐quality, H 2 ‐enriched syngas from carbonaceous feedstocks. Laboratory and synchrotron‐based powder X‐ray diffraction analyses, coupled with density functional theory calculations, reveal the structural dynamics and energy landscape of the SrMn 1‐ x Fe x O 3‐ δ perovskite system under reaction conditions, elucidating the solid‐state reaction pathway and the effect of Fe doping on the extent of carbonation.

CO2 capture↗
DOE OSTI2025

Room-temperature in-plane ferromagnetism in Co-substituted Fe 5 GeTe 2 investigated by magnetic x-ray spectroscopy and microscopy

The exploration of two-dimensional (2D) van der Waals ferromagnets has revealed intriguing magnetic properties with significant potential for spintronics applications. In this study, we examine the magnetic properties of Co-doped Fe 5 GeTe 2 using x-ray photoemission electron microscopy (XPEEM) and x-ray magnetic circular dichroism (XMCD), complemented by density functional theory calculations. Our XPEEM measurements reveal that the Curie temperature (T c ) of a bilayer of (Co x Fe 1-x ) 5-δ GeTe 2 (with x = 0.28) reaches ∼300 K—a notable enhancement over most 2D ferromagnets in the ultrathin limit. Interestingly, the T c shows only a small dependence on film thickness (bulk T c ≈ 340 K), in line with the observed in-plane (IP) magnetic anisotropy and robust IP exchange coupling. XMCD measurements indicate that the spin moments for both Fe and Co are significantly reduced compared to the theoretical values. These insights highlight the potential of Co-doped Fe 5 GeTe 2 for stable, high-temperature ferromagnetic applications in 2D materials.

(Co0.28Fe0.72)5GeTe2↗
DOE OSTI2021

Tuning the flat bands of the kagome metal CoSn with Fe, In, or Ni doping

We report CoSn is a Pauli paramagnet with relatively flat d bands centered about 100 meV below the Fermi energy, E F . Single crystals of CoSn lightly doped with Fe, In, or Ni are investigated using x-ray and neutron scattering, magnetic susceptibility and magnetization, AC susceptibility, specific heat, and resistivity measurements. Within the rigid-band approximation, hole doping with a few percent of Fe or In should move the flat bands closer to E F , whereas electron doping with Ni should move the flat bands further away from E F . We provide evidence that this indeed occurs. Fe and In doping drive CoSn toward magnetism, while Ni doping suppresses CoSn's already weak magnetic response. The resulting ground state is different for Fe versus In doping. For Fe-doped crystals, Co 1-x Fe x Sn, with 0.02< x <0.27, the magnetic and specific-heat data are consistent with the formation of a spin glass, with a glass temperature, T g , ranging from 1 K for x = 0.02 to 10 K for x = 0.27. Powder and single-crystal neutron diffraction found no evidence of long-range magnetic order below T g for samples with x ≈ 0.17. For In-doped crystals, CoSn 1-y In y , both the magnetic susceptibility and the Sommerfeld coefficient, γ, increase substantially relative to pure CoSn, but with no clear indication of a magnetic transition for 0.05< y <0.2. CoSn crystals doped with Ni (Co 0.93 Ni 0.07 Sn) have a significantly smaller magnetic susceptibility and γ than pure CoSn, consistent with flat bands further from E F .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Atomic cooperation in enhancing magnetism: (Fe, Cu)-doped CeCo 5

Developing permanent magnet alloys with decreased critical elements (e.g., Nd, Dy, and Co) requires identifying compositions and structures with uniaxial magneto-crystalline anisotropy energy (MAE), large magnetization, and a high ferromagnetic transition temperature (Curie temperature - T C ). One approach to minimizing the critical elements in potential permanent magnet alloys is to use overly produced Ce, which is less critical. Furthermore, reducing Co content in RCo 5 (R = Rare Earth) alloys is necessary since Co is also a critical element. An obvious choice for decreasing Co content is a substitution with non-critical Fe. However, the Fe is not stable in the lattice due to the reduced number of d -electrons. Concomitant substitution of Cu stabilizes Fe substitution. Employing first-principles electronic structure theory, we identify the weakly localized nature of cobalt in CeCo 5 , which causes high uniaxial magnetic anisotropy of ~10 MJ/m 3 . In contrast, substituted Cu delocalizes the Co’s 3 d -states, resulting in lower anisotropy. Calculations show that 10% Cu can stabilize 20% Fe subsituted for Co, which significantly enhances magnetic moment in the Ce (Co, Fe, Cu) 5 . We report this prediction is in good agreement with a single-crystal experiment in which the optimal composition was identified to be 15% of Fe and 12% Cu. The competitive non-equivalent Co sites preferred by Cu and Fe, a unique electronic structure including exchange and crystal field splitting, and rigid band shift variation are borne by 3 d states of Co, Fe, and Cu around the Fermi level, all play an essential role in tuning the magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn thin films

We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥⁢ Mn 𝑥⁢ Sn and electron-doped Fe 1−𝑥 ⁢Co 𝑥 ⁢Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 ⁢Mn 𝑥⁢ Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Strain Response and Dielectric Properties of Bi 1/2 (Na 0.78 K 0.22 ) 1/2 TiO 3 Ceramics Doped with (Fe 1/2 Nb 1/2 ) 4+

Environmentally friendly piezoceramics Bi 1/2 (Na 0.78 K 0.22 ) 1/2 Ti 1-x (Fe 1/2 Nb 1/2 ) x O 3 (BNKT-FN) with FeNb (FN) ratios 0, 0.01, 0.02, 0.03 and 0.04 were synthesized via conventional solid-state reaction (CSSR). X-ray diffraction (XRD) analysis revealed that the FN complexes were completely dissolved in BNKT perovskite and the structural transition occurred from ferroelectric to relaxor state. The average grain sizes for x = 0, 0.01, 0.02, 0.03 and 0.04 were found to be 0.34 μm, 0.35 μm, 0.38 μm, 0.32 μm and 0.39 μm, respectively. It is observed that the grain size increased with the addition of FN, except for x = 0.03. Here, the coercive field (E c ) and remnant polarization (P r ) of the system were decreased with increasing FN concentration and the highest E c of 21.1 kV/cm and P r of 29.2 μC/cm 2 were noted for the base pure sample. In addition, the increase of FN content steadily broadened the dielectric anomaly at maximum dielectric constant temperature (T m ) in the BNKT-FN system. Consequently, unipolar normalized strain (S max /E max ) was found to be enhanced monotonically achieving the highest value of around 654 pm/V (x = 0.02). These properties suggest that the investigated system could be a promising eco-friendly candidate for piezoelectric actuators and many other applications requiring high piezoelectric induced strain.

25 ENERGY STORAGE↗
DOE OSTI2025

Investigation of UO 2 doped with Fe 2 O 3 sintered under a reducing atmosphere

Nuclear fuel produced with trace amounts of transition metal additives is of potential interest for introducing intentional signatures for accelerating nuclear forensics. In this work, we investigate the effects on microstructure, grain size, crystal structure, and stoichiometry when trace amounts of Fe in the form of Fe 2 O 3 are added to UO 2 . Sintering of compacts with different concentrations, from 250 to 3000 ppmw, was performed under a reducing atmosphere at 1773 K. The persistence of the taggant during the fuel fabrication process as well as its impact on grain size, crystal lattice, and first-neighbor chemistry was evaluated using inductively coupled plasma–optical emission spectroscopy, powder X-ray diffraction (pXRD), Raman spectroscopy, scanning electron microscopy–backscatter electron spectroscopy, energy dispersive spectroscopy, and thermogravimetric analysis. We observed that a negligible amount of Fe was lost during sintering. Our results indicate that the feedstock, Fe 2 O 3 transforms into Fe and FeO under the test sintering conditions. For all compositions, metallic Fe precipitate was found in grain boundaries as a secondary phase. In conclusion, the potential incorporation of ionic Fe into the UO 2 unit cell was determined by pXRD and Raman spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Thermodynamics and Magnetism of YCo5 Compound Doped with Fe and Ni: An Ab Initio Study

YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet. In order to improve the energy product in YCo5, we suggest replacing cobalt with iron, which has a much bigger magnetic moment. With a combination of density-functional-theory calculations and thermodynamic CALculation of PHAse Diagrams (CALPHAD) modeling, we show that a new magnet, YFe3(Ni1-xCox)2, is thermodynamically stable and exhibits an improved energy product without significant detrimental effects on the magnetocrystalline anisotropy energy or the Curie temperature.

anisotropy↗
DOE OSTI2020

Photosynthesis of a Photocatalyst: Single Atom Platinum Captured and Stabilized by an Iron(III) Engineered Defect

Single atom (SA), noble metal catalysts are of interest due to high projected catalytic activity while minimizing cost. Common issues facing many synthesis methodologies include complicated processes, low yields of SA product, and production of mixtures of SA and nanoparticles (NPs). Herein we report a simple, room-temperature synthesis of single Pt-atom decorated, anatase Fe-doped TiO 2 particles that leverages the Fe dopant as an engineered defect site to photodeposit and stabilize atomically dispersed Pt. Both particle morphology and Fe dopant location are based on thermodynamic principles (Gibbs-Wulff construction). CO-DRIFTS (diffuse reflectance infrared Fourier transform spectroscopy) reveals absence of bridge-bonded CO signal, confirming atomically dispersed Pt. XAS (x-ray absorption spectroscopy) of both Pt and Fe indicates Fe-O-Pt bonding that persists through catalytic cycling. Mass balance indicates Pt loading on single particles is 2.5 wt% Pt; single Pt-atom decorated nanoparticle yield is 17%. Pt containing particles show more than an order-of-magnitude increased photo-oxidation efficiency relative to particles containing only Fe. High single-atom-Pt yield, ease of synthesis, and high catalytic activity demonstrate the utility and promise of this method. In conclusion, the principles of this photodeposition synthesis allow for its generalizability towards other SA metals of catalytic interest.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoluminescence and Raman mapping of β-Ga 2 O 3

Semi-insulating single crystal β-Ga 2 O 3 is becoming increasingly useful as a substrate for device fabrication. Fe doping is a method for producing such substrates. Along with Fe dopants, β-Ga 2 O 3 :Fe also contains Cr 3+ . Photoluminescence (PL) emission peaks at 690 nm (1.80 eV) and 696 nm (1.78 eV), as well as a broad feature around 709 nm (1.75 eV), are observed in β-Ga 2 O 3 :Fe. PL mapping of the 690 nm emission showed high and low intensity bands due to impurity striations introduced during crystal growth. PL mapping also revealed surface defects showing broad emissions around 983 nm (1.26 eV) and 886 nm (1.40 eV) that were spatially localized, occurring at discrete spots on the sample surface. Raman mapping of an 886 nm emission center revealed peaks at 2878 and 2930 cm -1 , consistent with an organometallic or hydrocarbon compound. Raman mapping of the 983 nm center showed a peak at 2892 cm -1 . Bright UV emission centers showed Raman peaks at 2910 and 2968 cm -1 , which are attributed to Si-CH 3 groups that may originate from silica polishing compounds or annealing in a silica ampoule.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fe-single-atom catalyst nanocages linked by bacterial cellulose-derived carbon nanofiber aerogel for Li-S batteries

Li-S battery (LSB) is promising for achieving high capacity. Still, its development is hindered by the complex redox process with sluggish kinetics and particularly the resulting lithium polysulfides (LiPS) shuttle effects. Single-atom catalysts (SACs), with their maximized atom utilization, could effectively chemisorb soluble LiPSs and expedite the sulfide conversion reaction kinetics. Here we report incorporating Fe single metal atom catalyst (Fe-SAC) in the sulfur cathode design and its electrocatalytic effects. Fe-doped ZIF-8 nanocages were introduced into a cheap biomass bacteria cellulose. A pyrolysis process converted them into an aerogel structure with Fe-SAC-functionalized N-doped carbon nanocages linked by a carbon nanofiber network (FeSA-NC@CBC), which was applied as a scaffold to fabricate freestanding and binder-free sulfur cathodes. He we conducted electrochemical measurements to reveal Fe-SAC functions including lowering energy barriers for S 8 reduction to liquid-phase LiPSs and further to solid-phase Li 2 S 2 /Li 2 S and accelerating Li 2 S 2 /Li 2 S nucleation and deposition, as corroborated by our theoretical calculation results. Benefiting from the synergistic effects of highly active Fe-SAC and three-dimensional conductive network, the sulfide reaction kinetics is improved, which can diminish LiPS shuttle effects and therefore improve LBS rate performance and cycling stability. Accordingly, the fabricated FeSA-NC@CBC composite cathode delivers an excellent rate capability at 2C with a reversible capacity of 840 mAh/g and a long-term cyclic stability of 800 mAh/g at 1C after 500 cycles.

25 ENERGY STORAGE↗