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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Multi-layered chalcogenides with potential for magnetism and superconductivity

Layered thallium copper chalcogenides can form single, double, or triple layers of Cu– Ch separated by Tl sheets. Here we report on the preparation and properties of Tl-based materials of TlCu 2 Se 2 , TlCu 4 S 3 , TlCu 4 Se 3 and TlCu 6 S 4 . Having no long-range magnetism for these materials is quite surprising considering the possibilities of inter- and intra-layer exchange interactions through Cu 3 d , and we measure by magnetic susceptibility and confirm by neutron diffraction. First principles density-functional theory calculations for both the single-layer TlCu 2 Se 2 (isostructural to the ‘122’ iron-based superconductors) and the double-layer TlCu 4 Se 3 suggest a lack of Fermi-level spectral weight that is needed to drive a magnetic or superconducting instability. Furthermore, for multiple structural layers with Fe, there is much greater likelihood for magnetism and superconductivity.

2D crystal structures↗
DOE OSTI2024

The effect of remnant CdSe layers on the performance of CdSeTe/CdTe photovoltaic devices

Thin film CdTe-based photovoltaic devices have achieved high efficiency above 22 %. The recent improvement in efficiency is due to Se alloying in the CdTe absorbers to form a CdSeTe/CdTe structure. The subsequent band gap grading increases the short circuit current density. The Se can be introduced by depositing a precursor thin film of either CdSe or a CdSeTe alloy and then diffusing the Se into the CdTe during the high temperature cadmium chloride activation process. Using CdSe is preferred because it is easier to control the Se concentration. However, during fabrication of the CdSeTe/CdTe devices, the CdSe thickness needs to be precisely controlled to prevent the retention of a CdSe remnant layer after the activation treatment. Retention of a remnant CdSe layer causes a dramatic reduction in device efficiency. In this work, we show that the reduction in efficiency is caused by a number of factors. The remnant CdSe layer is n-type which moves the position of the p-n junction. Also, it is widely thought that the CdSe remnants are photo-inactive. In this work, we clarify that the individual CdSe grains are actually highly photo-active. However, the grain sizes in the CdSe remnant and the adjacent CdSeTe layer are very small resulting in a high grain boundary area. Although the grain boundaries are passivated with chlorine, cathodoluminescence imaging and electrical measurements show that this is only partially effective. Also, EQE measurements show that the remnant CdSe causes parasitic absorption. Overall, the remnant CdSe layer causes a reduction in short circuit current density and device efficiency. The thickness of the CdSe precursor layer and the cadmium chloride activation process conditions must be precisely optimised to ensure that all the CdSe is consumed and inter-diffused to form the CdSeTe alloy for highest efficiency devices.

CdSe remnant↗
DOE OSTI2015

Gamma and proton irradiation effects and thermal stability of electrical characteristics of metal-oxide-silicon capacitors with atomic layer deposited Al 2 O 3 dielectric

The radiation hardness and thermal stability of the electrical characteristics of atomic layer deposited Al 2 O 3 layers to be used as passivation films for silicon radiation detectors with slim edges are investigated. To directly measure the interface charge and to evaluate its change with the ionizing dose, metal-oxide-silicon (MOS) capacitors implementing differently processed Al 2 O 3 layers were fabricated on p-type silicon substrates. Qualitatively similar results are obtained for degradation of capacitance–voltage and current–voltage characteristics under gamma and proton irradiations up to equivalent doses of 30 Mrad and 21.07 Mrad, respectively. While similar negative charge densities are initially extracted for all non-irradiated capacitors, superior radiation hardness is obtained for MOS structures with alumina layers grown with H 2 O instead of O 3 as oxidant precursor. Competing effects between radiation-induced positive charge trapping and hydrogen release from the H 2 O-grown Al 2 O 3 layers may explain their higher radiation resistance. Finally, irradiated and non-irradiated MOS capacitors with differently processed Al 2 O 3 layers have been subjected to thermal treatments in air at temperatures ranging between 100 °C and 200 °C and the thermal stability of their electrical characteristics has been evaluated. Partial recovery of the gamma-induced degradation has been noticed for O 3 -grown MOS structures. Lastly, this can be explained by a trapped holes emission process, for which an activation energy of 1.38 ± 0.15 eV has been extracted.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Atomic-Resolution Visualization of Distinctive Chemical Mixing Behavior of Ni, Co and Mn with Li in Layered Lithium Transition-Metal Oxide Cathode Materials

Capacity and voltage fading of layer structured cathode based on lithium transition metal oxide is closely related to the lattice position and migration behavior of the transition metal ions. However, it is scarcely clear about the behavior of each of these transition metal ions. We report direct atomic resolution visualization of interatomic layer mixing of transition metal (Ni, Co, Mn) and lithium ions in layer structured oxide cathodes for lithium ion batteries. Using chemical imaging with aberration corrected scanning transmission electron microscope (STEM) and DFT calculations, we discovered that in the layered cathodes, Mn and Co tend to reside almost exclusively at the lattice site of transition metal (TM) layer in the structure or little interlayer mixing with Li. In contrast, Ni shows high degree of interlayer mixing with Li. The fraction of Ni ions reside in the Li layer followed a near linear dependence on total Ni concentration before reaching saturation. The observed distinctively different behavior of Ni with respect to Co and Mn provides new insights on both capacity and voltage fade in this class of cathode materials based on lithium and TM oxides, therefore providing scientific basis for selective tailoring of oxide cathode materials for enhanced performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution of the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Formation of an Anti-Core–Shell Structure in Layered Oxide Cathodes for Li-Ion Batteries

The layered → rock-salt phase transformation in the layered dioxide cathodes for Li-ion batteries is believed to result in a “core-shell” structure of the primary particles, in which the core region maintains as the layered phase while the surface region undergoes the phase transformation to the rock-salt phase. Using transmission electron microscopy, here we demonstrate the formation of an “anti-core-shell” structure in cycled primary particles with a formula of LiNi0.80Co0.15Al0.05O2, in which the surface and subsurface regions remain as the layered structure while the rock-salt phase forms as domains in the bulk with a thin layer of the spinel phase between the rock-salt core and the skin of the layered phase. Formation of this anti-core-shell structure is attributed to the oxygen loss at the surface that drives the migration of oxygen from the bulk to the surface, thereby resulting in localized areas of significantly reduced oxygen levels in the bulk of the particle, which subsequently undergoes the phase transformation to the rock-salt domains. The formation of the anti-core-shell rock-salt domains is responsible for the reduced capacity, discharge voltage and ionic conductivity in cycled cathode.

25 ENERGY STORAGE↗
DOE OSTI2026

Topochemical Oxidation of Ruddlesden–Popper Nickelates Reveals Distinct Structural Family: Oxygen-Intercalated Layered Perovskites

Layered perovskites─including the Dion–Jacobson, Ruddlesden–Popper, and Aurivillius families─exhibit a wide range of correlated electron phenomena, from high-temperature superconductivity to multiferroicity. Here, in this study, we report a new family of layered perovskites realized through topochemical oxidation of La n+1 Ni n O 3n+1+δ (n = 1–4) Ruddlesden–Popper nickelate thin films. Postgrowth ozone annealing induces a substantial c-axis expansion─17.8% for La 2 NiO 4+δ (n = 1)─that monotonically decreases with increasing n. Surface synchrotron X-ray diffraction and coherent Bragg rod analysis (COBRA) reveal that this structural expansion arises from the intercalation of approximately δ ≈ 0.7–1.0 oxygen atoms into interstitial sites within the rock salt spacer layers, far exceeding the previous record of δ ≈ 0.3 for any Ruddlesden–Popper oxide. These oxygen-intercalated phases form a new class of layered perovskites with a spacer layer composition intermediate between the Ruddlesden–Popper and Aurivillius phases. Furthermore, oxygen intercalation induces metallicity, enhances nickel–oxygen hybridization, and suppresses oxygen octahedral rotations, a feature associated with high-temperature superconductivity in Ruddlesden–Popper nickelates. Our work establishes topochemical oxidation as a powerful approach to accessing highly oxidized, metastable phases across a broad range of layered oxide systems, offering new platforms to engineer electronic properties via intercalation chemistry.

Ferenc Segedin, Dan [Harvard Univ., Cambridge, MA ↗
DOE OSTI2019

Factors Controlling Short-Range Methane Migration of Gas Hydrate Accumulations in Thin Coarse-Grained Layers

Natural gas hydrate is often found in marine sediment in heterogeneous distributions in different sediment types. Diffusion may be a dominant mechanism for methane migration and affect hydrate distribution. We use a 1–D advection–diffusion–reaction model to understand hydrate distribution in and surrounding thin coarse–grained layers to examine the sensitivity of four controlling factors in a diffusion–dominant gas hydrate system. These factors are the particulate organic carbon content at seafloor, the microbial reaction rate constant, the sediment grading pattern, and the cementation factor of the coarse–grained layer. We use available data at Walker Ridge 313 in the northern Gulf of Mexico where two ~3–m–thick hydrate–bearing coarse–grained layers were observed at different depths. The results show that the hydrate volume and the total amount of methane within thin, coarse–grained layers are most sensitive to the particulate organic carbon of fine–grained sediments when deposited at the seafloor. The thickness of fine–grained hydrate free zones surrounding the coarse–grained layers is most sensitive to the microbial reaction rate constant. Furthermore, it may be possible to estimate microbial reaction rate constants at other locations by studying the thickness of the hydrate free zones using the Damköhler number. In addition, we note that sediment grading patterns have a strong influence on gas hydrate occurrence within coarse–grained layers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Connection Between Mass Flux Transport and Eddy Diffusivity in Convective Atmospheric Boundary Layers

Turbulence parameterizations for convective boundary layer in coarse-scale atmospheric models usually consider a combination of the eddy-diffusive transport and a non-local transport, typically in the form of a mass flux term, such as the widely adopted eddy-diffusivity mass-flux (EDMF) approach. These two types of turbulent transport are generally considered to be independent of each other. Using results from large-eddy simulations, here, we show that a Taylor series expansion of the updraft and downdraft mass-flux transport can be used to approximate the eddy-diffusivity transport in the atmospheric surface layer and the lower part of the mixed layer, connecting both eddy-diffusivity and mass-flux transport theories in convective conditions, which also quantifies departure from the Monin-Obukhov similarity (MOS) in the surface layer. This study provides a theoretical support for a unified EDMF parameterization applied to both the surface layer and mixed layer and highlights important correction required for surface models relying on MOS

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Optimization of the electron transport layer in quantum dot light-emitting devices

Quantum dot light-emitting devices have emerged as an important technology for display applications. Their emission is a result of recombination between positive and negative charge carriers that are transported through the hole and electron conductive layers, respectively. The selection of electron or hole transport materials in these devices not only demands the alignment of energy levels between the layers but also balances the flow of electrons and holes toward the recombination sites. In this work, we examine a method for device optimization through control of the charge carrier kinetics. We employ impedance spectroscopy to examine the mobility of charge carriers through each of the layers. The derived mobility values provide a path to estimate the transition time of each charge carrier toward the emitting layer. We suggest that an optimal device structure can be obtained when the transition times of both charge carriers toward the active layer are similar. Finally, we examine our hypothesis by focusing on thickness optimization of the electron transport layer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic structure of the parent compound of superconducting infinite-layer nickelates

The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors. The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO 2 has strengthened these efforts. In this work, we use X-ray spectroscopy and density functional theory to show that the electronic structure of LaNiO 2 and NdNiO 2 , while similar to the cuprates, includes significant distinctions. Unlike cuprates, the rare-earth spacer layer in the infinite-layer nickelate supports a weakly interacting three-dimensional 5d metallic state, which hybridizes with a quasi-two-dimensional, strongly correlated state with $3d_{x^2-y^2}$ symmetry in the NiO 2 layers. Thus, the infinite-layer nickelate can be regarded as a sibling of the rare-earth intermetallics which are well known for heavy fermion behaviour, where the NiO 2 correlated layers play an analogous role to the 4f states in rare-earth heavy fermion compounds. This Kondo- or Anderson-lattice-like ‘oxide-intermetallic’ replaces the Mott insulator as the reference state from which superconductivity emerges upon doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Layer-resolved magnetic proximity effect in van der Waals heterostructures

Magnetic proximity effects are integral to manipulating spintronic, superconducting, excitonic and topological phenomena in heterostructures. These effects are highly sensitive to the interfacial electronic properties, such as electron wavefunction overlap and band alignment. The recent emergence of magnetic two-dimensional materials opens new possibilities for exploring proximity effects in van der Waals heterostructures. In particular, atomically thin CrI 3 exhibits layered antiferromagnetism, in which adjacent ferromagnetic monolayers are antiferromagnetically coupled. In this paper, we report a layer-resolved magnetic proximity effect in heterostructures formed by monolayer WSe 2 and bi/trilayer CrI 3 . By controlling the individual layer magnetization in CrI 3 with a magnetic field, we show that the spin-dependent charge transfer between WSe 2 and CrI 3 is dominated by the interfacial CrI 3 layer, while the proximity exchange field is highly sensitive to the layered magnetic structure as a whole. In combination with reflective magnetic circular dichroism measurements, these properties allow the use of monolayer WSe 2 as a spatially sensitive magnetic sensor to map out layered antiferromagnetic domain structures at zero magnetic field as well as antiferromagnetic/ferromagnetic domains at finite magnetic fields. Our work reveals a way to control proximity effects and probe interfacial magnetic order via van der Waals engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Every-other-layer dipolar excitons in a spin-valley locked superlattice

Monolayer semiconducting transition metal dichalcogenides possess broken inversion symmetry and strong spin-orbit coupling, leading to a unique spin-valley locking effect. In 2H stacked pristine multilayers, spin-valley locking yields an electronic superlattice structure, where alternating layers correspond to barriers and quantum wells depending on the spin-valley indices. Here, in this work, we show that the spin-valley locked superlattice hosts a kind of dipolar exciton with the electron and hole constituents separated in an every-other-layer configuration: that is, either in two even or two odd layers. Such excitons become optically bright via hybridization with intralayer excitons. This effect is also manifested by the presence of multiple anti-crossing patterns in the reflectance spectra, as the dipolar exciton is tuned through the intralayer resonance by an electric field. The reflectance spectra further reveal an excited state orbital of the every-other-layer exciton, pointing to a sizable binding energy in the same order of magnitude as the intralayer exciton. As layer thickness increases, the dipolar exciton can form a one-dimensional Bose–Hubbard chain displaying layer number-dependent fine spectroscopy structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Experimental signature of layer skyrmions and implications for band topology in twisted WSe 2 bilayers

Twisted homobilayers of transition-metal dichalcogenides have been established as an ideal platform for studying strong correlation phenomena, as exemplified by the recent discovery of fractional Chern insulator states in twisted MoTe 2 , as well as Chern insulators and unconventional superconductivity in twisted WSe 2 . In these systems, a non-trivial topology in the strongly layer-hybridized regime can arise from a spatial patterning of interlayer tunnelling amplitudes and layer-dependent potentials that yields a lattice of layer skyrmions. Here, in this work, we report experimental signatures of skyrmion textures in the layer degree of freedom of rhombohedral-stacked twisted WSe 2 homobilayers. Using scanning tunnelling spectroscopy that separately resolves the Γ-valley and K-valley moiré electronic states, we reveal opposite layer polarizations of the K valley at two different lattice sites with opposite stacking order within the moiré unit cell. These findings are consistent with the theoretically predicted layer-skyrmion texture. We also use our experimental results to parameterize a common continuum model of moiré bands in twisted bilayers, further establishing a direct correlation between the shape of the local density of states in real space and the topology of the topmost moiré band.

electronic properties and materials↗
DOE OSTI2022

Aerosol-boundary layer interaction modulated entrainment process

Abstract Aerosol-boundary layer interactions play an important role in affecting atmospheric thermodynamics and air pollution. As a key factor in dictating the development of the boundary layer, the entrainment process in the context of aerosol-boundary layer interactions is still poorly understood. Using comprehensive field observations made at a superstation in Beijing, we gain insight into the response of the entrainment process to aerosols. We found that high aerosol loading can significantly suppress the entrainment rate, breaking the conventional linear relationship between sensible heat fluxes and entrainment fluxes. Related to aerosol vertical distributions, aerosol heating effects can alter vertical heat fluxes, leading to a strong interaction between aerosols and the entrainment process in the upper boundary layer. Such aerosol-entrainment coupling can inhibit boundary layer development and explains the great sensitivity of observed entrainment rates to aerosols than can traditional calculations. The notable impact of aerosols on the entrainment process raises holistic thinking about the dynamic framework of the boundary layer in a polluted atmosphere, which may have a significant bearing on the dispersion of air pollutants and the land-atmosphere coupling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Revealing quantum effects in highly conductive δ-layer systems

Abstract Thin, high-density layers of dopants in semiconductors, known as δ -layer systems, have recently attracted attention as a platform for exploration of the future quantum and classical computing when patterned in plane with atomic precision. However, there are many aspects of the conductive properties of these systems that are still unknown. Here we present an open-system quantum transport treatment to investigate the local density of electron states and the conductive properties of the δ -layer systems. A successful application of this treatment to phosphorous δ -layer in silicon both explains the origin of recently-observed shallow sub-bands and reproduces the sheet resistance values measured by different experimental groups. Further analysis reveals two main quantum-mechanical effects: 1) the existence of spatially distinct layers of free electrons with different average energies; 2) significant dependence of sheet resistance on the δ -layer thickness for a fixed sheet charge density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of an oligoelectrolyte multilayer made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS). The multilayers are grown on a silica substrate in 0.1 M NaCl electrolyte solutions and the swollen structures are then subsequently exposed to varying added salt concentration. We investigated the microscopic properties of the films, analyzing in detail the differences between three- and four-layer systems. Our simulations provide insights into the early stages of growth of a multilayer, which are particularly challenging for experimental observations. Here, we found rather strong complexation of the oligoelectrolytes, with fuzzy layering of the film structure. The main charge compensation mechanism is for all cases intrinsic, whereas extrinsic compensation is relatively enhanced for the layer of the last deposition cycle. In addition, we quantified other fundamental observables of these systems, such as the film thickness, water uptake, and overcharge fractions for each deposition layer.

74 ATOMIC AND MOLECULAR PHYSICS↗