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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Tunable and high-purity room temperature single-photon emission from atomic defects in hexagonal boron nitride

Two-dimensional van der Waals materials have emerged as promising platforms for solid-state quantum information processing devices with unusual potential for heterogeneous assembly. Recently, bright and photostable single photon emitters were reported from atomic defects in layered hexagonal boron nitride (hBN), but controlling inhomogeneous spectral distribution and reducing multi-photon emission presented open challenges. Here, we demonstrate that strain control allows spectral tunability of hBN single photon emitters over 6 meV, and material processing sharply improves the single photon purity. We observe high single photon count rates exceeding 7 × 10 6 counts per second at saturation, after correcting for uncorrelated photon background. Furthermore, these emitters are stable to material transfer to other substrates. High-purity and photostable single photon emission at room temperature, together with spectral tunability and transferability, opens the door to scalable integration of high-quality quantum emitters in photonic quantum technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Insights into enhanced sodium ion storage mechanism in Fe 3 S 4 : The coupling of surface chemistry, microstructural regulation and 3D electronic transport

Sodium ion batteries (SIBs) are considered a potential energy storage technology due to their low cost and the abundance of sodium resources. Numerous strategies have been made to address the remaining challenges such as low electronic conductivity, huge volume change, and sluggish sodium ions kinetics. In spite of impressive advances, a comprehensive understanding of the microstructure-stability correlation remains elusive. Here, the three-dimensional (3D) Fe 3 S 4 flower-like hierarchical materials constructed from two-dimensional (2D) nanosheet building units were synthesized via a facile and cost-effective method. Instead of materials synthesis and performance evaluation, more attentions have been paid on the underlying coupling mechanism between microstructure design, surface chemistry and 3D electronic/ionic transport pathways. It found that the thin and stable SEI layer generated by ether-based electrolytes contributes to the stable surface chemistry and fast interfacial Na + ion transport, while 3D hierarchical structure enables short diffusion distance, volume change accomodation as well as stabilizing SEI layer. Taking advantage of the inherent high electronic conductivity in Fe 3 S 4 , we have demonstrated the paramount importance of the synergistic strategy to improve the stability of SIBs through X-ray nanotomography. In conclusion, this work explicitly illuminate the electrochemical stability mechanisms of 3D hierarchitectures and resolves new strategies to rational design SIBs anodes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Second order time evolution of the multigroup diffusion and P{sub 1} equations for radiation transport

Highlights: {yields} An existing multigroup transport algorithm is extended to be second-order in time. {yields} A new algorithm is presented that does not require a grey acceleration solution. {yields} The two algorithms are tested with 2D, multi-material problems. {yields} The two algorithms have comparable computational requirements. - Abstract: An existing solution method for solving the multigroup radiation equations, linear multifrequency-grey acceleration, is here extended to be second order in time. This method works for simple diffusion and for flux-limited diffusion, with or without material conduction. A new method is developed that does not require the solution of an averaged grey transport equation. It is effective solving both the diffusion and P{sub 1} forms of the transport equation. Two dimensional, multi-material test problems are used to compare the solution methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Highly Bright and Photostable Two-Dimensional Nanomaterials Assembled from Sequence-Defined Peptoids

Free-standing two-dimensional (2D) organic nanomaterials are highly attractive for biological applications because of their unique structural properties and high biocompatibility. Herein, we designed and synthesized a new class of highly bright and photostable membrane-mimetic 2D nanosheets from sequence-defined peptoids. These nanosheets exhibited the high quantum yield and photostability as a result of the precise placement and ordering of dansyl dye molecules within crystalline nanosheets. We further showed the use of these nanosheets as biocompatible and programmable probes for live cell imaging and cell labeling. Furthermore, by programing these nanosheets with different surface charges, we achieved the enhanced lysosome escape of these nanosheets, showing their great potential as nanocarriers for the efficient intracellular delivery of macromolecular drugs.

2D nanomaterials↗
DOE OSTI2024

First-principles study of the magneto-Raman effect in van der Waals layered magnets

Magneto-Raman spectroscopy has been used to study spin-phonon coupling in two-dimensional (2D) magnets. Raman spectra of CrI 3 show a strong dependence on the magnetic order within a layer and between the layers. Here we carry out the first systematic theoretical investigation of the magneto-Raman effect in 2D magnets by performing density functional theory calculations and developing a generalized polarizability model. Our first-principles simulations well reproduce experimental Raman spectra of CrI 3 with different magnetic states. The model reveals how the change of spin orientation in each layer is coupled to the layer’s vibration to induce or eliminate the spin-dependent anti-symmetric off-diagonal terms in the Raman tensor for altering the selection rules. We also uncover that the correlation between phonon modes and magnetic orders is a universal phenomenon, which should exist in other phonon modes and 2D magnets. Our predictive simulations and modeling are expected to guide the research in 2D magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Inter-layer coupling induced valence band edge shift in mono- to few-layer MoS 2

In this study, recent progress in the synthesis of monolayer MoS 2 , a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here,we report a study of highly crystalline islands of MoS 2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS 2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS 2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy

Atomically thin two-dimensional (2D) metals may be key ingredients in next-generation quantum and optoelectronic devices. However, 2D metals must be stabilized against environmental degradation and integrated into heterostructure devices at the wafer scale. The high-energy interface between silicon carbide and epitaxial graphene provides an intriguing framework for stabilizing a diverse range of 2D metals. In this paper we demonstrate large-area, environmentally stable, single-crystal 2D gallium, indium and tin that are stabilized at the interface of epitaxial graphene and silicon carbide. The 2D metals are covalently bonded to SiC below but present a non-bonded interface to the graphene overlayer; that is, they are ‘half van der Waals’ metals with strong internal gradients in bonding character. These non-centrosymmetric 2D metals offer compelling opportunities for superconducting devices, topological phenomena and advanced optoelectronic properties. For example, the reported 2D Ga is a superconductor that combines six strongly coupled Ga-derived electron pockets with a large nearly free-electron Fermi surface that closely approaches the Dirac points of the graphene overlayer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Three-dimensional flat bands in pyrochlore metal CaNi 2

Electronic flat-band materials host quantum states characterized by a quenched kinetic energy. These flat bands are often conducive to enhanced electron correlation effects and emergent quantum phases of matter. Long studied in theoretical models, these systems have received renewed interest after their experimental realization in van der Waals heterostructures and quasi-two-dimensional (2D) crystalline materials. An outstanding experimental question is if such flat bands can be realized in three-dimensional (3D) networks, potentially enabling new materials platforms and phenomena. Here we investigate the C15 Laves phase metal CaNi 2 , which contains a nickel pyrochlore lattice predicted at a model network level to host a doubly-degenerate, topological flat band arising from 3D destructive interference of electronic hopping. Using angle-resolved photoemission spectroscopy, we observe a band with vanishing dispersion across the full 3D Brillouin zone that we identify with the pyrochlore flat band as well as two additional flat bands that we show arise from multi-orbital interference of Ni d -electrons. Furthermore, we demonstrate chemical tuning of the flat-band manifold to the Fermi level that coincides with enhanced electronic correlations and the appearance of superconductivity. Extending the notion of intrinsic band flatness from 2D to 3D, this provides a potential pathway to correlated behaviour predicted for higher-dimensional flat-band systems ranging from tunable topological to fractionalized phases.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural and subband changes at the LaAlO{sub 3}/SrTiO{sub 3} interface investigated by two-dimensional correlation spectroscopy

The interplay among many ground states in correlated electron materials, especially at the LaAlO{sub 3}/SrTiO{sub 3} interface is central in deeply understanding the physical characteristics and improving further applications of these materials. Here, we use two-dimensional infrared correlation spectroscopy to study the influence of magnetic fields and temperature on the mid-infrared spectral responsivity of the interface. The magnetic field plays the main role at temperatures below the transition temperature, T{sub C}. Two additional spectral peaks were identified at wavelengths of 2800 nm and 3400 nm, when compared with our prior studies. All of these response bands are related to the spin-orbit coupling effect and crystal structure changes. Detailed structural and subband changes in the interface are also investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material

Abstract The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of discrete magnetic molecules, where anisotropic van-der-Waals interactions bond the molecules into a 2D packing. Through mechanical exfoliation, we can obtain single-crystalline molecular monolayers, which can be readily integrated into other 2D systems. Optical spectroscopy suggests the few-layered molecules preserve the temperature-induced spin-crossover switching observed in the bulk form but show a drastic increase in thermal hysteresis unique to these thin 2D molecule assemblies. The trapping of spin bistability with decreasing layer number can arise from domain wall dynamics in reduced dimensions. Our results establish molecular solids with strong anisotropy of intermolecular interactions as precursors to a new class of 2D materials, affording possibilities to control molecular functionalities through substrate and interlayer interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Bi[NC{sub 5}H{sub 3}(CO{sub 2}){sub 2}](OH{sub 2}){sub x}F (x=1 and 2): New one-dimensional Bi-coordination materials-Reversible hydration and topotactic decomposition to {alpha}-Bi{sub 2}O{sub 3}

Two one-dimensional bismuth-coordination materials, Bi[NC{sub 5}H{sub 3}(CO{sub 2}){sub 2}](OH{sub 2}){sub x}F (x=1 and 2), have been synthesized by hydrothermal reactions using Bi{sub 2}O{sub 3}, 2,6-NC{sub 5}H{sub 3}(CO{sub 2}H){sub 2}, HF, and water at 180 Degree-Sign C. Structures of the two materials were determined by single-crystal X-ray diffraction. Although they have different crystal structures, both Bi-organic materials shared a common structural motif, a one-dimensional chain structure consisting of Bi{sup 3+} cations and pyridine dicarboxylate linkers. Detailed structural analyses include infrared spectroscopy, thermogravimetric analysis, and reversible hydration reactions for the coordinated water molecules were reported. Also, thermal decomposition of the rod-shaped Bi[NC{sub 5}H{sub 3}(CO{sub 2}){sub 2}](OH{sub 2})F single crystals at 800 Degree-Sign C led to {alpha}-Bi{sub 2}O{sub 3} that maintained the same morphology of the original crystals. - Graphical abstract: Calcination of the Bi[NC{sub 5}H{sub 3}(CO{sub 2}){sub 2}](OH{sub 2})F single crystals at 800 Degree-Sign C results in the {alpha}-Bi{sub 2}O{sub 3} rods that maintain the original morphology of the crystals. Highlights: Black-Right-Pointing-Pointer Synthesis of one-dimensional chain Bi-organic frameworks. Black-Right-Pointing-Pointer Reversible hydration reactions of Bi[NC{sub 5}H{sub 3}(CO{sub 2}){sub 2}](OH{sub 2})F. Black-Right-Pointing-Pointer Topotactic decomposition maintaining the same morphology of the original crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Controllable topological insulator phases in litharge-phase InBi monolayer

Despite recent advances of layered square-net topological material models that possess ideal semimetallic electronic structures and promising potential in material applications, the identification of experimentally accessible two-dimensional square-net materials with related topological properties has proven challenging. Due to the highly tunable physical and topological properties of III-V semiconductors, we revisit the class of III-V materials and observe that the litharge-phase InBi is a layered square-net material and can be exfoliated into the InBi monolayer. We present a comprehensive first-principles study of the energy landscape of the InBi monolayer. We identify a paraelastic phase and three ferroelastic phases and study their topological properties. Specifically, we show that the paraelastic InBi monolayer is a trivial insulator due to the orbital-ordering-induced band inversion occurring between states with the same parity. Substituting one Bi atom per cell with another V-group element (N, P, As) or applying an electric field that breaks the inversion symmetry and changes the orbital onsite energy, the paraelastic InBi monolayer can be driven into the topological insulator phase. Furthermore, one of the ferroelastic phases of pure InBi, which can be obtained by gently straining the paraelastic phase, also possesses such topological insulating properties. Furthermore, these results provide several experimentally accessible routes to tune the nontrivial topology in the InBi monolayer, including creating heterostructures with piezoelectric or ferroelectric substrates and applying mechanical strain, making the InBi monolayer an ideal platform to study the interplay of reduced dimensionality, square-net chemical bonding networks, and band topology.

2-dimensional systems↗
DOE OSTI2018

On Derivation of Dresselhaus Spin-Splitting Hamiltonians in One-Dimensional Electron Systems

Abstract—: Two-dimensional (2D) semiconductor structures of materials without inversion center (e.g. zinc-blende A{sup III}B{sup V}) possess the zero-field conduction band spin-splitting (Dresselhaus term), which is linear and cubic in wavevector k, that arises from cubic in k splitting in bulk material. At low carrier concentration the cubic term is usually negligible. However, if we will be interested in the following dimensional quantization (in 2D plane) and the character width in this direction is comparable with the width of 2D-structure, then we have to take into account k{sup 3}-terms as well (even at low concentrations), that after quantization leads to comparable contribution that arises from k-linear term. We propose the general procedure for derivation of Dresselhaus spin-splitting Hamiltonian applicable for any curvilinear 1D-structures. The simple examples for the cases of quantum wire (QWr) and quantum ring (QR) defined in usual [001]-grown 2D-structure are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Theoretical and experimental study of highly textured GaAs on silicon using a graphene buffer layer

A novel heteroepitaxial growth technique, quasi-van der Waals epitaxy, promises the ability to deposit three-dimensional GaAs materials on silicon using two-dimensional graphene as a buffer layer by overcoming the lattice and thermal expansion mismatch. In this study, density functional theory (DFT) simulations were performed to understand the interactions at the GaAs/graphene hetero-interface as well as the growth orientations of GaAs on graphene. To develop a better understanding of the molecular beam epitaxy-grown GaAs films on graphene, samples were characterized by x-ray diffraction (..theta..-2..theta.. scan, ..omega..-scan, grazing incidence XRD and pole figure measurement) and transmission electron microscopy. The realizations of smooth GaAs films with a strong (111) oriented fiber-texture on graphene/silicon using this deposition technique are a milestone towards an eventual demonstration of the epitaxial growth of GaAs on silicon, which is necessary for integrated photonics application.

14 SOLAR ENERGY↗
DOE OSTI2026

Lattice-Mismatched van der Waals Epitaxy and Photoluminescence of Two-Dimensional GaxIn1-xSe Alloys on Si(111)

GaxIn1-xSe (GIS) alloys are two-dimensional (2D) layered materials with band gaps and lattice parameters of interest for many energy and electronic applications. They can be fabricated using van der Waals epitaxy, which is an emerging technique that offers unprecedented opportunities for 2D optoelectronic devices and epitaxy processes. This work has demonstrated van der Waals epitaxy of GIS alloys for the first time. Films with x compositions of 0, 0.062, 0.164, 0.680, 0.894, and 1 and tunable lattice constants were grown on Si(111) substrates, and characterized by X-ray diffraction pole figure and transmission electron microscope analysis. In spite of the lattice mismatches (InSe is 4.1% too large and GaSe is 2.8% too small), these alloys grow epitaxially, with Si(111) || GIS(001) and Si[1-10] || GIS[100] orientation. Photoluminescence was used to measure tunable band gaps in the absorber-relevant 1.3-2.0 eV range as a function of x composition and showed GIS did not degrade after capping with Se and prolonged storage. Therefore, GIS alloys exhibit a technologically advantageous combination of tunable band gap and photoluminescence with relaxed lattice parameter and rotational registry with the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Targeting One- and Two-Dimensional Ta–Te Structures via Nanotube Encapsulation

Fine control over material synthesis on the nanoscale can facilitate the stabilization of competing crystalline structures. In this report we demonstrate how carbon nanotube reaction vessels can be used to selectively create one-dimensional TaTe 3 chains or two-dimensional TaTe 2 nanoribbons with exquisite control of the chain number or nanoribbon thickness and width. Transmission electron microscopy and scanning transmission electron microscopy reveal the detailed atomic structure of the encapsulated materials. Complex superstructures such as multichain spiraling and apparent multilayer moirés are observed. The rare 2H phase of TaTe 2 (1H in monolayer) is found to be abundant as an encapsulated nanoribbon inside carbon nanotubes. The experimental results are complemented by density functional theory calculations for the atomic and electronic structure, which uncovers the prevalence of 2H-TaTe 2 due to nanotube-to-nanoribbon charge transfer and size confinement. Calculations also reveal new 1T' type charge density wave phases in TaTe 2 that could be observed in experimental studies.

36 MATERIALS SCIENCE↗