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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Understanding the morphology and chemical activity of model ZrO x /Au (111) catalysts for CO 2 hydrogenation

In this study, the growth of ZrO x on Au (111) was investigated using scanning tunneling microscopy (STM) and synchrotron-based ambient pressure X-ray photoelectron spectroscopy (AP-XPS). Nanostructures of ZrO x (x= 1,2) at the sub-monolayer (≤ 0.3 ML) level were prepared by vapor depositing Zr metal onto Au (111) followed by oxidation with O 2 or CO 2 . At low coverages of the admetal (< 0.05 ML), the formed ZrO x nanostructures were dispersed randomly on the terraces and steps of the Au(111) substrate. Strong oxide-metal interactions prevented the formation of islands of zirconia. The ZrO x nanostructures displayed a reactivity towards CO 2 and H 2 not seen for bulk zirconia. C 1 s AP-XPS results indicated that CO 2 molecules adsorbed on Zr/ZrO x /Au(111) surfaces could undergo partial decomposition on Zr (CO 2 , gas → CO gas + O ads ), or react with oxygen sites from ZrO x to yield carbonates (Zr-CO 3, ads ). Further, after exposing ZrO 2 /Au (111) surfaces to 1:3 mixtures of CO 2 :H 2 , the formation of HCOO, CO 3 , and CH 3 O was detected in AP-XP spectra. These chemical species decomposed at temperatures in the range of 400-600 K, making them possible reaction intermediates for methanol synthesis.

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

Reversible Modification of Rashba States in Topological Insulators at Room Temperature by Edge Functionalization

Quantum materials with novel spin textures from strong spin-orbit coupling (SOC) are essential components for a wide array of proposed spintronic devices. Topological insulators have a necessary strong SOC that imposes a unique spin texture on topological states and Rashba states that arise on the boundary, but there is no established methodology to control the spin texture reversibly. Here, it is demonstrated that functionalizing Bi 2 Se 3 films by altering the step-edge termination directly changes the strength of SOC and thereby modifies the Rashba strength of 1D edge states. Scanning tunneling microscopy/spectroscopy shows that these Rashba edge states arise and subsequently vanish through the Se functionalization and reduction process of the step edges. The observations are corroborated by density functional theory calculations, which show that a subtle chemical change of edge termination fundamentally alters the underlying electronic structure. Importantly, fully reversible and repeatable switching of Rashba edge states across multiple cycles at room temperature is experimentally demonstrated. The results imply Se functionalization as a practical method to control SOC and spin texture of quantum states in topological insulators.

Rashba edge states↗
DOE OSTI2020

Growth and structural studies of In/Au(111) alloys and InO x /Au(111) inverse oxide/metal model catalysts

Indium oxide has received attention as an exciting candidate for catalyzing the CO 2 hydrogenation to methanol due to its high selectivity (>80%). Compared to the extent of research on the activity of indium oxide-based powder catalysts, very little is known about the phenomena associated with the formation of surface alloys involving indium or the growth mechanism for indium oxide nanoparticles. In this report, scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) were employed to elucidate the growth mode, structure, and chemical state of In/Au(111) alloys and InO x /Au(111) inverse model catalysts. Here, our study reveals distinct morphological differences between In/Au(111) and InO x /Au(111), and the InO x structure also depends strongly on the preparation conditions. In/Au surface alloy systems with extremely low coverage (0.02 ML) form islands preferentially on the elbow sites of reconstructed Au(111) herringbone, regardless of hcp and fcc stacking. At higher coverage (0.1 ML), the In islands expand over the herringbone in the <110> direction and create two dimensional domain structures over the entire surfaces. Moreover, this 2D domain structure is disturbed by temperature with high dispersion of indium atoms observed during the annealing process. Oxidation of the In/Au(111) surface alloys with O 2 at 550 K produces InO x /Au(111) systems which contain various sizes of InO x aggregates (from 0.7 to 10 nm). On the other hand, InO x /Au(111) surfaces prepared by vapor deposition of In at 550 K in an O 2 background exhibit highly dispersed and uniformly small InO x particles (~1 nm). Both InO x systems were confirmed to be partially oxidized by XPS.

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

Monolayer TiS 2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control

Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo-)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium deposition in the presence of a mild, organic, non-oxidizing sulfur source is presented. High-resolution scanning tunneling microscopy (STM) is used to gain atomic-level insights into the TiS 2 nanosheet morphology. In contrast to the literature, this protocol gains mostly hexagonal and truncated triangular nanosheets with an increased edge contrast in STM, analog to metallic edge states in MoS 2 . Synchrotron-based photoelectron spectroscopy allows insights into compositional details, specifically to distinguish different S sites on the TiS 2 sheets and other S species on the sample. Further, a minimum size is identified (9 S atoms side length), which underlines the importance of moiré reconstructions for stress relief. The TiS 2 sheets coexist with [Au]Ti 1 S 3 clusters, in which a single gold atom is alloyed into the surface and capped by three S atoms. Together with the finding of a critical sheet size, this points toward on-surface Ostwald ripening as a relevant process in the sheet formation. Ab-initio calculations (density functional theory) underscore that the chemical potential of S is an essential descriptor to maintain shape control.

2D nanomaterials↗
DOE OSTI2024

Composition-Dependent Reconstructions of Titanium Oxide Clusters and Cu(111) Support via Cluster-Adatom Interactions

Mass-selected cluster deposition and scanning tunneling microscopy (STM) were used to investigate the surface structure and thermal stability of Ti 3 O y (y = 5, 6) clusters on a Cu(111) surface. STM imaging shows that the substoichiometric Ti 3 O 5 clusters aggregate into large dendritic assemblies at step edges, while the stoichiometric Ti 3 O 6 clusters are highly dispersed as single or small groupings of clusters. Cluster deposition also results in extensive reconstruction of the Cu(111) surface. The Ti 3 O 5 /Cu(111) surface exhibits one Cu-layer deep pits that are ringed by cluster assemblies that nucleate and grow at the perimeter step edges. By comparison, the Ti 3 O 6 /Cu(111) surface consists of irregular step edges and small one Cu-layer islands that are decorated with clusters. The restructuring of the Cu(111) surface is attributed to strong Cu-cluster interactions that release Cu adatoms from the step edges. This mechanism is supported by density functional theory (DFT) calculations, which predict that the Cu adatom attachment to the clusters is energetically favorable. Annealing the surfaces at elevated temperatures (400-700 K) results in higher densities of irregular steps, pits and isolated Cu islands as well as increased cluster aggregation. In conclusion, this work highlights adatom-cluster interactions as another manifestation of strong cluster-support interactions that can significantly alter the nature of the oxide-metal interface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Observation of Persistent Zero Modes and Superconducting Vortex Doublets in UTe 2

Superconducting vortices can reveal electron pairing details and nucleate topologically protected states. Yet, vortices of bulk spin-triplet superconductors have never been visualized at the atomic scale. Recently, UTe 2 has emerged as a prime spin-triplet superconductor, but its superconducting order parameter is elusive, and whether time-reversal symmetry (TRS) is broken remains unsettled. Here, in this work, we visualize vortices on the (011) surface of ultraclean UTe 2 single crystals (T c = 2.1 K) using scanning tunneling microscopy (STM). We introduce $\frac{d^{2}𝐼}{d𝑉^{2}}$ imaging as an effective technique for vortex visualization in superconductors with substantial residual zero-energy density of states (DOS), as in UTe 2 . Anisotropic single-flux-quantum vortices, with coherence lengths of ∼12 nm (4 nm) parallel (perpendicular) to the a -axis, form a triangular vortex lattice (VL) under a small out-of-plane magnetic field. The invariance of vortex structures and VL under changes of field polarity and cooling history strongly supports time-reversal invariant superconductivity under zero field. At vortex cores (VCs), nonsplit, spectrally sharp zero-bias conductance peaks (ZBPs) persist up 8 T that are consistent with symmetry-protected Majorana zero modes (MZMs) in a topological vortex line. Close examination of vortex structures reveals a mirror-asymmetric doublet─one with ZBPs and another with an enhanced apparent gap, possibly originating from a field-induced multicomponent order parameter.

UTe2↗
DOE OSTI2026

Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr 3 /FAPbBr 3 Core/Crown Nanoplatelets at the Nanometer Scale

Colloidal perovskite nanoplatelets (NPLs), despite their exceptional optoelectronic properties, face significant challenges due to their intrinsic instability and trap-assisted non-radiative recombination. Although many studies employing surface engineering, such as selecting ligands or coating to passivate defects, have demonstrated improved optoelectronic properties, these enhancements are typically inferred from bulk-ensemble measurements; the effects at the single-particle level remain elusive. Here, we conduct single-particle-level studies using scanning tunneling spectroscopy (STS) on a unique core–crown system, CsPbBr 3 @FAPbBr 3 NPLs, where the lateral surfaces of the CsPbBr 3 core are coated with an FAPbBr 3 crown. Experimental density-of-states (DOS) analysis reveals a 47% reduction in deep-trap states in core-crown NPLs compared to core-only NPLs, consistent with nearly two-fold enhancements in photoluminescence quantum yields. Progressive I–V sweep measurements demonstrate superior electrical stability in core-crown NPLs, preserving band structure with minimal degradation, while core-only NPLs exhibit rapid bandgap shrinkage and trap formation. Density functional theory (DFT) calculations indicate that FA incorporation distorts Pb octahedral lattice, widening the bandgap. This study elucidates how surface engineering modulates charge localization, passivates defects, and enhances stability at the single-particle level. Moreover, by uncovering bias-induced trap states in single unpassivated NPLs, this study establishes a precise, robust approach for characterizing emerging perovskite nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

One-Dimensional Electron Gas Confined along Nanowrinkles in a Unidirectional Charge Density Wave Material

Two-dimensional (2D) materials inherently exhibit instabilities. Structurally, this may lead to modulations along the third dimension, e.g., wrinkles. Electronically, 2D instabilities can manifest themselves as charge density waves (CDWs). Although wrinkles can alter anisotropic electronic structures susceptible to forming CDWs, less is known about their impact on broken-symmetry ground states. Here, in this study, using scanning tunneling microscopy and spectroscopy, we investigate the CDW states on the wrinkled surface of DyTe 3 . We identify elongated, parallel nanoscale wrinkles stabilized by ribbon-shaped defects. Interestingly, the CDW order persists across the nanowrinkles with a gradual phase shift but is locally suppressed near the defects, where phase windings occur. In addition, these defects induce quantum confinement effects along the nanowrinkles, indicating the presence of one-dimensional metallic states with hole- like dispersion, while angle-resolved photoemission spectroscopy identifies a gap along the wrinkle direction. We ascribe this discrepancy to strain-induced changes in the Fermi surface, which lead to the closure of the gap at the sites of the nanowrinkles. Taken together, our results underscore the complex interplay between structural features and Fermi surface topology, allowing for the deliberate manipulation of quantum states in strongly correlated systems via local crystal deformations.

nanowrinkles↗
DOE OSTI2025

Probing the Effects of the First Atomic Layer on the Dynamic Behavior of Sub-2 nm MgO/Al 2 O 3 Memristors

As electronic devices continue to scale down from the current sub-5 nm range, atomic-scale control of defects becomes increasingly crucial to suppressing their impact on the physical properties of the devices. Memristors present an excellent example as a nonlinear and dynamic device with high speed and endurance required for electronic applications ranging from neuromorphic computing to nonvolatile memories. Herein we investigate the impact of atomic defects in sub-2 nm thick MgO/Al 2 O 3 atomic layer stack (ALS) memristors that use an M1 (switching layer)/M2 (oxygen vacancy reservoir layer) bilayer structure grown using in vacuo atomic layer deposition (iALD). Intriguingly, we revealed a direct correlation of the atomic defects in the M2 layer with the memristor dynamic behavior using a combined analysis of in situ scanning tunneling spectroscopy (iSTS) on the M2 layer and ex situ characterization on the memristors. Specifically, incomplete coverage of the 1st ALD atomic layer of M2 on the electrode yields defects at the M2/electrode interface. Despite the monotonic increase of ALD coverage, by almost three-fold from ~30% to >90%, at completion of the M2 layer of ~ 0.7 nm in thickness, the impact of the defects on the M2/electrode interface has been found detrimental to both memristor switching speed and endurance. Guided by atomistic simulation, we addressed the issue of interface defects via tuning of the Al surface hydroxylation to increase the first atomic layer ALD coverage to ~75%, leading to improved memristor switching speed and endurance by several orders of magnitude. In conclusion, these findings shed light on the correlation between the atomic defects and the dynamic behavior of sub-2 nm memristors and the importance of minimizing the atomic defects in memristors for future electronic applications.

Atomic Layer Deposition↗
DOE OSTI2023

Microscopic Investigation of H 2 Reduced CuO x /Cu(111) and ZnO/CuO x /Cu(111) Inverse Catalysts: STM, AP-XPS, and DFT Studies

Understanding the reduction mechanism of ZnO/CuO x interfaces by hydrogen is of great importance for advancing the performance of industrial catalysts for CO 2 hydrogenation to methanol. Here, the reduction of pristine and ZnO-modified CuO x /Cu(111) by H 2 was investigated using ambient pressure scanning tunnelling microscopy (AP-STM), ambient pressure X-ray photoelectron spectroscopy (AP-XPS) and density functional theory (DFT). The morphological changes and reaction rates seen for the reduction of CuO x /Cu(111) and ZnO/CuO x /Cu(111) are very different. On CuO x /Cu(111), perfect "44" and "29" structures displayed a very low reactivity towards H 2 at room temperature. A long induction period associated with an autocatalytic process was observed to enable the reduction by the removal of chemisorbed non-lattice oxygen initially and lattice oxygen sequentially at the CuO x -Cu interface, which led to formation of oxygen deficient "5-7" hex and honeycomb structures. In the final stages of the reduction process, regions of residual oxygen species and metallic Cu were seen. The addition of ZnO particles to CuO x /Cu(111) opened new reaction channels. On the ZnO sites, the dissociation of H 2 was fast and H adatoms easily migrated to adjacent regions of copper oxide. This hydrogen spillover substantially enhanced the rate of oxygen removal, resulting in the rapid reduction of the copper oxide located in the periphery of the zinc oxide islands with no signs for the reduction of ZnO. The deposited ZnO completely modified the dynamics for H 2 dissociation and hydrogen migration, providing an excellent source for CO 2 hydrogenation processes on the inverse oxide/metal system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Role of Surface Hydroxyls and Lattice Oxygen in Governing Selectivity and Restructuring During Acetic Acid Conversion on Fe 3 O 4 (001)

Understanding the reactivity of carboxylic acids on metal oxide surfaces is critical for elucidating ketonization mechanisms relevant to biomass upgrading. Here, we investigate the adsorption and thermal decomposition of acetic acid (CH 3 COOH) on Fe 3 O 4 (001) using scanning tunneling microscopy (STM), temperature-programmed reaction spectroscopy (TPRS), and X-ray photoelectron spectroscopy (XPS). At room temperature, acetic acid adsorbs dissociatively to form ordered bidentate acetate (CH 3 COO) overlayer that lifts the (√2 × √2)R 45° surface reconstruction. TPRS reveals ketene (CH 2 CO) as the dominant product, along with CO, CO 2 , and H 2 O, the latter evolving via a Mars–van Krevelen (MvK) mechanism. Isotopic labeling shows preferential CO 2 formation from the carboxyl carbon and a more balanced CO/CO 2 ratio from the methyl carbon, suggesting distinct oxidation pathways. STM imaging reveals embedded acetate intermediates filling surface oxygen vacancies created in MvK steps. Upon product formation completion (~700 K), extensive surface etching is observed, with pits elongated along the octahedral Fe rows. Approximately 20% of the surface oxygen is removed, consistent with vacancy formation stoichiometry inferred from product distributions. These findings demonstrate that carboxylate-induced restructuring of Fe 3 O 4 (001) involves both surface healing and reduction processes, offering mechanistic insights relevant to ketonization and broader carboxylic acid chemistry on metal oxides.

acetic acid↗
DOE OSTI2021

Formation of a Ti–Cu(111) single atom alloy: Structure and CO binding

A single atom Ti–Cu(111) surface alloy can be generated by depositing small amounts of Ti onto Cu(111) at slightly elevated surface temperatures (~500 to 600 K). Here, scanning tunneling microscopy shows that small Ti-rich islands covered by a Cu single layer form preferentially on ascending step edges of Cu(111) during Ti deposition below about 400 K but that a Ti–Cu(111) alloy replaces these small islands during deposition between 500 and 600 K, producing an alloy in the brims of the steps. Larger partially Cu-covered Ti-containing islands also form on the Cu(111) terraces at temperatures between 300 and 700 K. After surface exposure to CO at low temperatures, reflection absorption infrared spectroscopy (RAIRS) reveals distinct C–O stretch bands at 2102 and 2050 cm –1 attributed to CO adsorbed on Cu-covered Ti-containing domains vs sites in the Ti–Cu(111) surface alloy. Calculations using density functional theory (DFT) suggest that the lower frequency C–O stretch band originates specifically from CO adsorbed on isolated Ti atoms in the Ti–Cu(111) surface alloy and predicts a higher C–O stretch frequency for CO adsorbed on Cu above subsurface Ti ensembles. DFT further predicts that CO preferentially adsorbs in flat-lying configurations on contiguous Ti surface structures with more than one Ti atom and thus that CO adsorbed on such structures should not be observed with RAIRS. The ability to generate a single atom Ti–Cu(111) alloy will provide future opportunities to investigate the surface chemistry promoted by a representative early transition metal dopant on a Cu(111) host surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Pseudo–Jahn–Teller Distortion in a One-Dimensional π-Conjugated Polymer

Structural distortions in low-dimensional π-conjugated systems profoundly influence their electronic properties, but the control of such behavior in laterally extended systems remains challenging. Here, in this study, we demonstrate that a one-dimensional conjugated polymer─ poly -(difluorenoheptalene-ethynylene) (PDFHE)─undergoes a pronounced out-of-plane backbone distortion, equivalent to a spontaneous symmetry breaking (SSB) of its mirror symmetry. We synthesized PDFHE on noble metal surfaces and characterized its structure and electronic states using low-temperature scanning tunneling microscopy (STM). Rather than adopting a planar, high-symmetry conformation, PDFHE relaxes into nonplanar isomers stabilized by a pseudo–Jahn–Teller (PJT) distortion having mirror-odd out-of-plane character. The distortion lowers the total energy and increases the band gap, providing a concise rationale for the observed symmetry breaking. Density functional theory calculations corroborate these findings, providing a microscopic explanation for the SSB. Our results show that even in mechanically robust extended π-systems, subtle electron–lattice coupling can spontaneously drive significant structural rearrangements, even in mechanically robust extended π-systems.

conformation↗
DOE OSTI2026

Strain-Modified Raman Responses in Monolayer MoS 2 Nanobubbles Resolved at 5 nm

The formation of nanoscale bubbles is an unavoidable consequence during the transfer of two-dimensional materials onto target substrates, driven by van der Waals interactions at the interface. While often viewed as imperfections, these nanoscale bubbles have garnered considerable scientific interest due to the substantial in-plane strain gradients they induce, which in turn give rise to a variety of intriguing optoelectronic effects, particularly in semiconducting transition metal dichalcogenides. Determining and analyzing the strain distribution within nanobubbles at the nanoscale is crucial for advancing our understanding of these underlying strain-induced effects. Here, we present a high-resolution scanning tunneling microscopy-based tip-enhanced Raman spectroscopic investigation of localized nanoscale strain distribution within the nanobubbles formed between monolayer MoS 2 and Au interface. By employing cryogenic temperature (78 K), we successfully differentiate the nanoscale Raman signatures between nanobubble edge and pristine MoS 2 . We verify a maximum tensile strain of ∽1.15–1.34% at the nanobubble edge, which gradually diminishes toward the center, yielding a cross-sectional strain profile consistent with a doughnut-shaped distribution. Furthermore, we report to achieve ∽5 nm spatial resolution in probing such edge-localized strain within the nanobubble. In addition, comparative average strain analysis of such MoS 2 nanobubbles is conducted via geometric mechanistic analysis such as membrane and nonlinear plate theories, providing key insight into the geometric nature near the bubble edge. Our work provide fundamental information about strain-induced nanoscale chemical understanding of 2D materials on the nanometer scale, paving the way for practical applications of nanobubbles in strain-engineered optoelectronic devices.

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

Magnet-superconductor hybrid quantum systems: a materials platform for topological superconductivity

Magnet–superconductor hybrid (MSH) systems have recently emerged as one of the most significant developments in condensed matter physics. This has generated, in the last decade, a steadily rising interest in the understanding of their unique properties. They have been proposed as one of the most promising platforms for the establishment of topological superconductivity, which holds high potential for application in future quantum information technologies. Their emergent electronic properties stem from the exchange interaction between the magnetic moments and the superconducting condensate. Given the atomic-level origin of such interaction, it is of paramount importance to investigate new magnet–superconductor hybrids at the atomic scale. In this regard, scanning tunneling microscopy (STM) and spectroscopy are playing a crucial role in the race to unveil the fundamental origin of the unique properties of MSH systems, with the aim to discover new hybrid quantum materials capable of hosting topologically non-trivial unconventional superconducting phases. In particular, the combination of STM studies with tight-binding model calculations have represented, so far, the most successful approach to unveil and explain the emergent electronic properties of MSHs. The scope of this review is to offer a broad perspective on the field of MSHs from an atomic-level investigation point-of-view. The focus is on discussing the link between the magnetic ground state hosted by the hybrid system and the corresponding emergent superconducting phase. This is done for MSHs with both one-dimensional (atomic chains) and two-dimensional (atomic lattices and thin films) magnetic systems proximitized to conventional s-wave superconductors. We present a systematic categorization of the experimentally investigated systems with respect to defined experimentally accessible criteria to verify or falsify the presence of topological superconductivity and Majorana edge modes. The discussion will start with an introduction to the physics of Yu–Shiba–Rusinov bound states at magnetic impurities on superconducting surfaces. This will be used as a base for the discussion of magnetic atomic chains on superconductors, distinguishing between ferromagnetic, antiferromagnetic and non-collinear magnetic ground states. A similar approach will be used for the discussion of magnetic thin film islands on superconductors. Given the vast number of publications on the topic, we limit ourselves to discuss works which are most relevant to the search for topological superconductivity.

Majorana states↗
DOE OSTI2026

Growth of Low-Defect WSe 2 Film via High-Purity van der Waals Crystal Precursor

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) exhibit exceptional electrical and optical properties, empowering their promising prospects for future nanoelectronics. Despite major advances in n-type 2D semiconductors, the field has yet to synthesize high-mobility p-type 2D TMDs, in particular WSe 2 , and systematically query the influence of defects. In this study, we unveil the pivotal role of substitutional impurity defects vis-à-vis the precursor used and growth method employed in defining the quality of 2D p-type WSe 2 . Density functional theory calculations suggest the adverse effect of Fe-, Co-, Ni- and Si-substituted W impurity defects on the mobility of WSe 2 , whereas defects such as O-, S-substituted Se and Mo-substituted W pose negligible impact. Guided by the theory, we pinpoint van der Waals (vdW) crystals, commonly used in mechanical exfoliation, as the optimal precursor, and develop a facile vdW crystal physical vapor deposition (PVD) method to grow high-purity monolayer 2D WSe 2 film (VPVD-WSe 2 ) that is continuous across a centimeter scale. A suite of spectroscopies confirms the markedly reduced defect density of the as-synthesized WSe 2 compared to those by typical chemical vapor deposition methods, and by PVD with commercial or hydrothermal precursors. Scanning tunneling microscopy further evidence the ultralow substitutional impurity defect density of VPVD-WSe 2 , greatly outperforming the control samples and approaching the mechanically exfoliated counterparts. The VPVD-WSe 2 based field-effect transistors exhibit notable electrical performance with record-high field-effect hole mobility up to 112 cm 2 V –1 s –1 at room temperature, exceeding the best-reported monolayer WSe 2 synthesized by chemical vapor deposition and rivaling the mechanically exfoliated 2D WSe 2 flakes.

WSe2↗
DOE OSTI2020

In Situ Studies of Methanol Decomposition Over Cu(111) and Cu2O/Cu(111): Effects of Reactant Pressure, Surface Morphology, and Hot Spots of Active Sites

The dissociative adsorption of methanol was investigated on Cu(111) and ultrathin Cu 2 O films. We employed synchrotron-based Ambient Pressure X-ray Photoelectron Spectroscopy (AP-XPS) and Scanning Tunneling Microscopy (STM) to study the dynamics of gas–solid interactions, and calculations based on Density Functional Theory (DFT) were used to examine the reaction path. C 1s XPS spectra revealed that methanol underwent dissociative adsorption on plain Cu(111) to form methoxy (CH 3 O), formaldehyde (H 2 CO), and formate (HCOO) at a pressure range of 0.5–10 mTorr, with these species remaining on the surface after evacuation. This was accompanied by the appearance of a low coverage (~0.05 ML) of O ads in the O 1s which can be considered a highly active site for methanol activation. The high activity is apparent by a coverage of 0.8 ML of methoxy at room temperature. STM was unable to image these species at room temperature as they were highly mobile on metallic copper. In contrast, for CH 3 OH on Cu 2 O/Cu(111), STM showed clear hot spots for reaction and a complex array of adsorption structures. On the oxide substrate, there was decomposition of methanol to H 2 CO, CH 3 O, HCOO, and hydrocarbon species (CH x ) due to the subsequent interactions of methanol with lattice oxygen. Cu(111) remained entirely saturated with decomposition products under 10 mTorr of methanol (θ ≈ 0.97 ML), whereas the Cu 2 O overlayer was saturated at a much lower coverage (θ ≈ 0.30 ML). STM revealed rows and step edges of Cu 2 O decorated with decomposition products and metallic Cu islands ~5 nm in size. The difference in activity between Cu(111) and Cu 2 O/Cu(111) is attributed to the significant amount of O present on the oxide surface. Additionally, Density Functional theory (DFT) calculations described the XPS measurements well, showing a likely methanol dissociation to *CH 3 O and therefore a surface reduction. More importantly, the DFT results revealed that it was the chemisorbed oxygen on Cu 2 O/Cu(111) which oxidized the dissociated *CH 3 O to *HCOO and eventually CO 2 , while the reaction only involving upper oxygen on the Cu 2 O hexagonal ring led to the formation of H 2 CO.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Kramers nodal line in the charge density wave state of YTe 3 and the influence of twin domains

Recent studies have focused on the relationship between charge density wave (CDW) collective electronic ground states and nontrivial topological states. YTe 3 , a nonmagnetic quasi-two-dimensional chalcogenide, has been reported to exhibit a CDW state below 334 K. Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), we establish that YTe 3 is a CDW-induced Kramers nodal line (KNL) metal, a recently proposed topological state of matter. Scanning tunneling microscopy and low energy electron diffraction reveal two orthogonal domains, each with a unidirectional CDW and a similar wave vector (𝐪 CDW ). When the influence of twin domains is considered, the effective band structure (EBS) computations that utilize DFT-calculated bands using a noncentrosymmetric structure determined by x-ray crystallography, show excellent agreement with ARPES. The noncentrosymmetry of YTe 3 is established by Raman spectroscopy. The Fermi surface and ARPES intensity plots show weak shadow bands displaced by 𝐪 CDW from the main bands. Furthermore, these are linked to CDW modulation, as the EBS calculation confirms. Bilayer split main and shadow bands suggest the existence of crossings, according to theory and experiment. DFT bands, including spin-orbit coupling, indicate existence of a KNL along the Σ direction from multiple crossings of bands dispersing perpendicular to it. Additionally, doubly degenerate bands are only found along the KNL at all energies, with some bands dispersing through the Fermi level.

Angle-resolved photoemission spectroscopy↗