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At least 199 records · Page 11

Optical fingerprints of the electronic band reconstruction in van der Waals magnetic materials

We report a broadband study of the charge dynamics in the van der Waals magnetic materials 2H-M x TaS 2 (M = Mn and Co), which span the onset of both long-range antiferromagnetic (AFM) and ferromagnetic (FM) order, depending on the intercalation M and its concentration x. We discover a spectral weight (SW) shift from high to low energy scales for FM compositions, while reversely SW is removed from low towards high spectral energies for AFM compounds. This maps the related reconstruction of the electronic band structure along the crossover from the FM to AFM order, which restores an occupation balance in the density of states between spin majority and minority bands of the intercalated 3d elements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Vapor-Phase Intercalation of Cesium into Black Phosphorous

Cesium vapors were charged into black phosphorous (BP) flakes at varied times and at a temperature gradient of 150 °C. The X-ray diffraction (XRD) measurements of these samples suggest a reduction in the strength of van der Waal interactions between BP layers leading to the loss of coherence of out-of-plane peaks. At the same time, the three main Raman modes of BP (A g 1 , B 2 g , and A g 2 ) steadily redshifted as exposure times were increased, with modes B 2 g and A g 2 shifting faster than A g 1 . After initial rapid downshifts of active BP phonon modes, this intercalation strategy showed its limits following prolonged exposure times. Saturation of BP flakes by Cs vapors ensued and the kinetics was fitted with an exponential decay function. Furthermore, the thermoelectric power (TEP) of cesiated BP exhibited an inversion in sign from positive to negative around 400 K, lending credence to the transformation of as-prepared BP which is a p-type semiconductor to an n-type equivalent due to Cs atom intercalation driven shifting of the Fermi level toward the conduction band of BP and the donation of electrons from Cs. Furthermore, density functional theory (DFT) calculations were used to delve deeper into understanding Cs intercalation on the structural evolution of BP.

36 MATERIALS SCIENCE↗

Li interaction-induced phase transition from black to blue phosphorene

A comprehensive first-principle calculation has been carried out and revealed that at sufficiently high Li concentration and certain well-defined configurations a phase transition from black to blue phosphorene can take place. Blue phosphorene, a newly predicted allotrope of phosphorus, possesses unique crystalline and electronic structure and is a promising candidate, not only for fundamental research but also for electronic and optoelectronic applications. Methods to growth high quality blue phosphorene layers are highly desirable but challenging. Here, a novel kinetic pathway to grow blue phosphorene layers from black phosphorene layers via Li intercalation is proposed based on first principle study. This study pointed out that Li atoms intercalated in black phosphorene could act as ‘catalyst’ in the ‘reactive region’ of the lone pair of P atoms, leading to a P-P bond breaking and subsequently, a local structural transformation from orthorhombic lattice to an assembly of parallel narrow nanoribbons with rhombohedra-like symmetry. During Li deintercalation, these nanoribbons are self-mended and form blue phosphorene layers. The interlayer distance was found 4.60 Å for double layer with AA stacking and 4.13 Å for multilayer with ABC stacking, respectively, indicating a monolayer blue phosphorene can be mechanically exfoliated. Furthermore, this study also points out the possibility of new phases in other systems, where intercalation can lead to an unexpected structural phase transition and even a discovery of novel materials.

36 MATERIALS SCIENCE↗

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗

Exfoliating silica bilayers via intercalation at the silica/transition metal interface

The growth of the silica (SiO 2 ) bilayer (BL) films on transition metal (TM) surfaces creates a new class of two-dimensional (2D) crystalline, self-contained materials that interact weakly with the TM substrate. The BL-silica/TM heterojunction has shown unique physical and chemical properties that can lead to new chemical reaction mechanisms under the sub-nm confinement and broad potential applications ranging from surface protection, nano transistors, molecular sieves to nuclear waste removal. Novel applications of BL-silica can be further explored as a constituent of van der Waals assembly of 2D materials. Key to these applications is an unmet technical challenge to exfoliate and transfer BL-silica films in a large area from one substrate to another without material damage. In this study, we propose a new exfoliation mechanism based on gas molecule intercalation from density functional theory studies of the BL-silica/TM heterojunction. Here, we found that the intercalation of O atoms and CO molecules at the BL-silica/TM interface weakens the BL-silica—TM hybridization, which results in an exponential decrease of the exfoliation energy against the interface distance as the coverage of interfacial species increases. This new intercalation mechanism opens up the opportunity for non-damaging exfoliation and transfer of large area silica bilayers.

36 MATERIALS SCIENCE↗

To Substitute Rather Than Intercalate: Chimie douce Approach to Induce Ferromagnetism in Metastable Pt 0.8 M 0.2 Se 2 ( M = Cr, Co, Ni)

Two-dimensional (2D) magnetic materials with exotic magnetic properties have garnered significant interest due to their potential applications in spintronics and data storage technologies. However, the limited availability of intrinsic 2D magnetic materials has driven efforts to induce and manipulate magnetism in otherwise nonmagnetic 2D systems through approaches such as chemical intercalation, defect engineering, and substitutional doping. Herein, we present a facile, chimie douce method for incorporating 3d transition metals (Cr, Co, and Ni) into the nonmagnetic PtSe 2 sublattice. This synthetic approach enables control over layer thickness of Pt 1–x M x Se 2 (M = Cr, Co, Ni) nanosheets by varying the M identity and annealing conditions. Comprehensive scattering and spectroscopic characterizations confirm the successful and homogeneous substitution of M atoms at the Pt site, rather than intercalation, and reveal a strong correlation between nanosheet thickness and the identity of the substituting metal. High-temperature annealing of the nanosheets promotes an irreversible transformation toward the bulk phase, allowing for detailed characterization of structural and magnetic properties. A case study of Pt 0.8 Cr 0.2 Se 2 reveals that nanosheet thickness plays a critical role in modulating local magnetic interactions. While Cr atoms in the as-synthesized few-layers-thick nanosheets exhibit predominantly short-range antiferromagnetic interactions, the emergence of short-range ferromagnetic exchange is revealed in the bulk material. Detailed ac susceptibility and remanent magnetization measurements further demonstrate that bulk Pt 0.8 Cr 0.2 Se 2 adopts a frustrated magnetic ground state with clear signatures of ferromagnetic cluster-glass behavior. The systematic investigation presented herein establishes a clear and robust protocol for the synthesis and in-depth characterization of 2D transition-metal-substituted PtSe2 materials with varying layer thickness and paves a path toward their realization in spintronic and magnetic device applications.

crystallinity↗

Three-dimensional ferromagnetism and magnetotransport in van der Waals Mn-intercalated tantalum disufide

Van der Waals (vdW) ferromagnets are an important class of materials for spintronics applications. The recent discovery of atomically vdW magnets CrI 3 and Cr 2 Ge 2 Te 6 has triggered a renaissance in the area of two-dimensional (2D) magnetism. Herein we systematically studied 2H-Mn 0.28 TaS 2 single crystal, a 2D vdW ferromagnet with T c ~ 82.3K, and a large in-plane magnetic anisotropy. Mn K-edge x-ray absorption spectroscopy was measured to provide information on its electronic state and local atomic environment. The detailed magnetic isotherms measured in the vicinity of T c indicates that the spin coupling inside 2H-Mn 0.28 TaS 2 is of a 3D Heisenberg type coupled with the attractive long-range interaction between spins that decay as J(r) ≈ r –4.85 . Both resistivity ρ(T) and thermopower S(T) exhibit anomalies near T c , confirming that the hole-type transport carriers strongly interact with local moments. Furthermore, an unusual angle-dependent magnetoresistance is further observed, suggesting a possible field-induced novel magnetic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Trace Chemical Detection Using Intercalated MXenes as a Signal Enhancing Substrate in Optical Probes

MXenes are 2D materials composed of layered transition metal nitrides or carbides. These materials are synthesized by HF exfoliation from MAX phases (Ti{sub 3}AlC{sub 2}). The 2D nanomaterial was synthesized by the removal of the 'A' element, resulting in a Mxene product (Ti{sub 3}C{sub 2}). MXenes have the general formula M{sub n+1}X{sub n}T{sub x}, where M is an early transition metal, X is Carbon and/or Nitrogen, and T accounts for surface terminated functional groups such as Fluoride, hydroxyl, and oxygen. These materials have very unique properties, similar to graphene, that allows them to be applied in a variety of trace detection techniques including surface-enhanced Raman spectroscopy (SERS). MXenes have also been demonstrated to selectively uptake uranyl ion, UO{sub 2}{sup 2+}. If this property can be combined with SERS or fluorescence detection, it may be possible to use MXenes as the basis for an alternative method to kinetic phosphorescence analysis (KPA) for trace uranyl measurements. Objectives: To confirm that MXene Nano materials are suitable substrates for SERS and sensor development by enhancing Raman signaling. To determine if certain MXene preparation methods yield materials that are more suitable for trace sensing methods. To determine uranyl uptake properties of these MXene materials and test them for analytical signals. Sample Preparation: Preparation of Ti{sub 3}C{sub 2}MXene (at FSU). MXenes were prepared by etching Al from Ti{sub 3}AlC{sub 2} (MAX phase)material. Two etching techniques yield different MXene products: LiF/HCl: Milder reaction, larger MXene flakes. HF: Harsher reaction, smaller flakes, larger layer separation. Products washed to remove etchant, vacuum filtered, and dried. Dried MXene flakes are air-stable. Film preparation for sensor testing (at SRNL): Suspend powder in diH{sub 2}O, purge with Ar, sonicate for 30 min. Centrifuge and collect supernate with suspended particles. Observed LiF-etched Mxene yielded a higher density of particles and darker collected solution. Drop-cast (4 ml) supernate onto slides and dried with Ar. For Rhodamine B (RhB) testing, drop-cast 4 ml drops onto Mxene spots and dried with Ar. Scanning Electron Microscopy conditions: 10 kV Beam energy, high vacuum; Working distance of 8 mm; beam penetration depth appx. 4 microns, beam spot size appx. 2 nanometers. Results: Detection of aluminum correlates with bright spots on image. Presence of aluminum shows that LiF/HCl etching was less thorough than HF etching. Trace Cl detection in LiF images suggests incomplete rinsing. HF has smaller feature size, more layer structure, and increased homogeneity, consistent with expectations. Macroscopic Raman spectroscopy measurements: 532 nm excitation, ∼50 mW with a ∼100 micron spot size (InPhotonics RPB probe). Kaiser Optical Holospec f/1.8 spectrometer with cooled (-60 deg.C) Andor iDus OE420 CCD. LiF 1x supernate showed good signal for trace measurements of Rhodamine B. HF and 1/4x LiF supernates showed little Mxene or Rhodamine B signal. Low deposition densities led to excess background signal from glass slides. For LiF film, response is linear with Rhodamine B concentration over range tested. Will retest with Raman microscope (∼1 micron spot size) to characterize SERS of more dilute LiF and HF etched Mxenes. Conclusions: The LiF etched material was more suitable for macroscopic SERS measurements because it was more concentrated, resulting in a thicker film than the HF etched Mxene and diluted LiF sample. However, the other materials may give greater SERS enhancements, which we hope to determine from measurements with the Raman microscope. From characterization with SEM we concluded that the HF etched Mxene is more uniform/homogenous and has smaller particle size than the LiF etched Mxene. There is still aluminum present in both samples indicating that etching wasn't complete, but the removal of the aluminum was more efficient in the HF method. Path Forward: Observe SERS with Raman microscopy, to obtain better signals for the more diluted samples and be able to compare enhancement effects for the different MXenes. Characterize uranyl sorption into MXene films and test Raman and fluorescence signals. Revisit the etching conditions to improve removal of aluminum. FSU and SRNL will continue to collaborate to create and characterize different Mxene materials and test their usefulness for sensor applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interlayer engineering of Fe 3 GeTe 2 : From 3D superlattice to 2D monolayer

The discoveries of ferromagnetism down to the atomically thin limit in van der Waals (vdW) crystals by mechanical exfoliation have enriched the family of magnetic thin films [C. Gong et al., Nature 546 , 265–269 (2017) and B. Huang et al., Nature 546 , 270–273 (2017)]. However, compared to the study of traditional magnetic thin films by physical deposition methods, the toolbox of the vdW crystals based on mechanical exfoliation and transfer suffers from low yield and ambient corrosion problem and now is facing new challenges to study magnetism. For example, the formation of magnetic superlattice is difficult in vdW crystals, which limits the study of the interlayer interaction in vdW crystals [M. Gibertini, M. Koperski, A. F. Morpurgo, K. S. Novoselov, Nat. Nanotechnol. 14 , 408–419 (2019)]. Here, we report a strategy of interlayer engineering of the magnetic vdW crystal Fe 3 GeTe 2 (FGT) by intercalating quaternary ammonium cations into the vdW spacing. Both three-dimensional (3D) vdW superlattice and two-dimensional (2D) vdW monolayer can be formed by using this method based on the amount of intercalant. On the one hand, the FGT superlattice shows a strong 3D critical behavior with a decreased coercivity and increased domain wall size, attributed to the co-engineering of the anisotropy, exchange interaction, and electron doping by intercalation. On the other hand, the 2D vdW few layers obtained by over-intercalation are capped with organic molecules from the bulk crystal, which not only enhances the ferromagnetic transition temperature ( T C ), but also substantially protects the thin samples from degradation, thus allowing the preparation of large-scale FGT ink in ambient environment.

36 MATERIALS SCIENCE↗

Layer spacing gradient (NaLi) 1–x CoO 2 for electrochemical Li extraction

Designing materials with high Li to Na selectivity is the key for direct extraction of Li from unconventional sources, such as seawater, without complex separations. However, material discovery is hindered by an insufficient understanding on how a material's composition and structure relate to Li selectivity during electrochemical co-intercalation. Here, we synthesized a core-shell structured (NaLi) 1-x CoO 2 with a core Li phase (Li 0.94 CoO 2 ), a shell Na phase (Na 0.51 CoO 2 ), and a transition intermediate phase via Na ion-exchange of parent Li 1-x CoO 2 . We reveal that the chemical compositions and spatial relation of these phases play critical roles in governing high Li to Na selectivity. The core Li phase restricts large layer spacing expansion and inhibits Na intercalation. The shell Na phase serves to maintain the electrode stability against further Na ion exchange. With the layer spacing gradient design, we achieved a high Li selectivity of 1.5 x 10 5 with a recovery of similar to 7.6:1 Li to Na from 1:20,000 initial ratio.

36 MATERIALS SCIENCE↗

Intercalated water in aqueous batteries

The unprecedentedly growing demand for energy storage devices in recent years calls for diversified chemistries with unique advantages. When it comes to safety and cost, aqueous battery systems have attracted tremendous attention. Being a universal solvent, water can solvate the cations with rather high dehydration energy due to the hydrogen bonding environment, relatively small size and high polarity. Such properties make solvent co-intercalation, which is seen in a few of the non-aqueous systems, more likely to happen in aqueous batteries. Hydrated cations show drastically different behaviors from naked cations during intercalation/de-intercalation processes and hence enable many reactions that are otherwise difficult to proceed. This review summarizes the roles of co-intercalated water in aqueous batteries from how water molecules coordinate with cations to examples of water-mediated reactions in different types of host materials.

25 ENERGY STORAGE↗

Unconventional Anomalous Hall Effect Driven by Self‐Intercalation in Covalent 2D Magnet Cr 2 Te 3

Covalent 2D magnets such as Cr 2 Te 3 , which feature self-intercalated magnetic cations located between monolayers of transition-metal dichalcogenide material, offer a unique platform for controlling magnetic order and spin texture, enabling new potential applications for spintronic devices. Here, it is demonstrated that the unconventional anomalous Hall effect (AHE) in Cr 2 Te 3 , characterized by additional humps and dips near the coercive field in AHE hysteresis, originates from an intrinsic mechanism dictated by the self-intercalation. This mechanism is distinctly different from previously proposed mechanisms such as topological Hall effect, or two-channel AHE arising from spatial inhomogeneities. Crucially, multiple Weyl-like nodes emerge in the electronic band structure due to strong spin-orbit coupling, whose positions relative to the Fermi level is sensitively modulated by the canting angles of the self-intercalated Cr cations. These nodes contribute strongly to the Berry curvature and AHE conductivity. This component competes with the contribution from bands that are less affected by the self-intercalation, resulting in a sign change in AHE with temperature and the emergence of additional humps and dips. The findings provide compelling evidence for the intrinsic origin of the unconventional AHE in Cr 2 Te 3 and further establish self-intercalation as a control knob for engineering AHE in complex magnets.

2D magnets↗

Nitrogen-Doped Graphene-Like Carbon Intercalated MXene Heterostructure Electrodes for Enhanced Sodium- and Lithium-Ion Storage

MXene is investigated as an electrode material for different energy storage systems due to layered structures and metal-like electrical conductivity. Experimental results show MXenes possess excellent cycling performance as anode materials, especially at large current densities. However, the reversible capacity is relatively low, which is a significant barrier to meeting the demands of industrial applications. This work synthesizes N-doped graphene-like carbon (NGC) intercalated Ti 3 C 2 T x (NGC-Ti 3 C 2 T x ) van der Waals heterostructure by an in situ method. The as-prepared NGC-Ti 3 C 2 T x van der Waals heterostructure is employed as sodium-ion and lithium-ion battery electrodes. For sodium-ion batteries, a reversible specific capacity of 305 mAh g -1 is achieved at a specific current of 20 mA g -1 , 2.3 times higher than that of Ti 3 C 2 T x . For lithium-ion batteries, a reversible capacity of 400 mAh g -1 at a specific current of 20 mA g -1 is 1.5 times higher than that of Ti 3 C 2 T x . Both sodium-ion and lithium-ion batteries made from NGC-Ti 3 C 2 T x shows high cycling stability. The theoretical calculations also verify the remarkable improvement in battery capacity within the NGC-Ti 3 C 2 O 2 system, attributed to the additional adsorption of working ions at the edge states of NGC. This work offers an innovative way to synthesize a new van der Waals heterostructure and provides a new route to improve the electrochemical performance significantly.

25 ENERGY STORAGE↗

Wafer-scale quasi-layered tungstate-doped polypyrrole film with high volumetric capacitance

Layered materials are particularly attractive for supercapacitors because of their unique physical, electrical and chemical properties. In this work, we demonstrate a facile and scalable electrochemical deposition method for wafer-scale synthesis of quasi-layered tungstate-doped polypyrrole films (named TALPy) with controllable thickness and size. The as-prepared TALPy film exhibits a high gravimetric density and excellent volumetric capacitance, exceeding many high-performing carbon- and polymer-based film electrodes. Based on combined results of ex-situ X-ray diffraction (XRD), Raman and X-ray photoelectron spectroscopy (XPS), it is determined that TALPy stores charge through an ion intercalation process accompanied by change in oxidation states of polypyrrole backbone, which is referred as intercalation pseudocapacitance. All these results suggest the great promise of electrochemical deposition as a scalable and controllable bottom-up approach for synthesizing quasi-layered conductive organic-inorganic hybrid films for electrochemical energy storage applications with high volumetric performance.

36 MATERIALS SCIENCE↗

High-Capacity Aqueous Storage in Vanadate Cathodes Promoted by the Zn-Ion and Proton Intercalation and Conversion–Intercalation of Vanadyl Ions

Aqueous Zn-ion batteries (AZIBs) are promising alternatives to lithium-ion batteries in stationary storage. However, limited storage capacity and cyclic life impede their large-scale implementation. In this study, we report reversible electrochemical insertion of multi-ions into sodium vanadate (NaV 3 O 8 ) cathode materials for AZIBs, achieving a maximum storage capacity of 450 mAh g –1 at 0.05 A g –1 and a capacity retention of 82% after 500 cycles at 0.4 A g –1 . In addition to Zn 2+ and H + insertion, in situ X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) collectively provide explicit evidence on vanadyl ions (VO 2+ ) conversion–intercalation at the NaV 3 O 8 cathode, showing the deintercalation of VO 2+ from NaV 3 O 8 and the consequent conversion of VO 2+ into V 2 O 5 on charging, and vice versa on discharging. Our study is the first to report on the cation conversion–intercalation mechanism in AZIBs. This reversible multi-ion storage mechanism provides a design principle for developing high-capacity aqueous electrode materials by engaging both the intercalation and conversion of charge carriers.

25 ENERGY STORAGE↗

On the Interplay between Size and Disorder in Suppressing Intercalation-Induced Phase Transitions in Pseudocapacitive Nanostructured MoS 2

Pseudocapacitors are an emerging class of energy storage materials that offer an attractive compromise between the energy density of batteries and power density of electric double-layer capacitors. Decreasing particle size and increasing surface area of battery materials is a common approach for introducing pseudocapacitive behavior and increasing power density. However, in many cases, as the crystal size is reduced, lattice disorder of unknown extent is also introduced, making it difficult to characterize the relative contribution of size and disorder to fast-charging performance. Here, in this work, a series of nanostructured MoS 2 materials are synthesized with different crystallite sizes and degrees of crystallinity to decouple the effects of size and disorder on charge/discharge kinetics. The extent and type of disorder in each material is quantified by total X-ray scattering experiments and pair distribution function analyses. Electrochemical characterization, including galvanostatic rate capability, cyclic voltammetry, and various kinetic analyses, are used to demonstrate that both decreasing particle size and introducing lattice disorder are effective strategies for increasing charge storage kinetics, and that the effects are additive. Finally, operando X-ray diffraction measurements show that both size and disorder can be used suppress first-order Li + intercalation-induced phase transitions, a key feature for enabling pseudocapacitive charge storage.

36 MATERIALS SCIENCE↗

Strain-modulated intercalated phases of Pb monolayer with dual periodicity in SiC(0001)-graphene interface

Intercalation of metal atoms at the SiC(0001)-graphene (Gr) interface can provide confined 2D metal layers with interesting electronic properties. The intercalated Pb monolayer (ML) has shown the coexistence of the Gr(10 x 10)-moiré and a stripe phase, which still lacks understanding. Using density functional theory calculation and thermal annealing with ab initio molecular dynamics as motivated by experiment, we have studied the formation energy of Gr/Pb/SiC(0001) for different Pb coverages. Near the coverage of a Pb(111)-like ML mimicking the (10 x 10)-moiré, we find a slightly more stable stripe structure, where one half of the structure has compressive strain with Pb occupying the Si-top sites and the other half has tensile strain with Pb off the Si-top sites. This stripe structure along the Gr zigzag direction has a periodicity of 2.3 nm across the [1$\overline{2}$10] direction agreeing with the previous observations using scanning tunneling microscopy. Analysis with electron density difference and density of states show the tensile region has a more metallic character than the compressive region, while both are dominated by charge transfer from Pb ML to SiC(0001). As a result, the small energy difference between the stripe and Pb(111)-like structures means the two phases are almost degenerate and can coexist, which explains the experimental observations.

36 MATERIALS SCIENCE↗