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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Signatures of van Hove singularities in the anisotropic in-plane optical conductivity of the topological semimetal Nb 3 ⁢SiTe 6

In this work, we present a temperature-dependent infrared spectroscopy study on the layered topological semimetal Nb 3 ⁢SiTe 6 combined with density-functional theory calculations of the electronic band structure and optical conductivity. Our results reveal an anisotropic behavior of the in-plane (ac-plane) optical conductivity, with three pronounced excitations located at around 0.15, 0.28, and 0.41 eV for the polarization of the incident radiation along the c axis. These excitations are well reproduced in the theoretical spectra. Based on the ab initio results, the excitations around 0.15 and 0.28 eV are interpreted as fingerprints of van Hove singularities in the electronic band structure and compared to the findings for other topological semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Thermal Hall effect in a van der Waals triangular magnet FeCL 2

Thermal transport is a pivotal probe for studying low-energy, charge-neutral quasiparticles in insulating magnets. In this Letter, we report an observation of large magnetothermal conductivity and thermal Hall effect (THE) in a van der Waals antiferromagnet FeCl 2 . The magnetothermal conductivity reaches over ~700%, indicating strong magnon-phonon coupling. Furthermore, we find an appreciable thermal Hall signal which changes sign concurrently with the spin-flip transition from the antiferromagnetic state to the polarized ferromagnetic state. Our theoretical calculations suggest that, in addition to the Berry curvature induced at the anticrossing points of the hybridized magnon and acoustic phonon modes of FeCl 2 , other mechanisms are needed to account for the magnitude of the observed THE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Observation of flat and weakly dispersing bands in the van der Waals semiconductor Nb 3 Br 8 with breathing kagome lattice

Niobium halides, Nb 3 ⁢X 8 (X=Cl,Br,I), which are predicted two-dimensional magnets, have recently gotten attention due to their breathing kagome geometry. Here we have studied the electronic structure of Nb 3⁢ Br 8 by using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. ARPES results depict the presence of multiple flat and weakly dispersing bands. These bands are well explained by the theoretical calculations, which show they have Nbd character indicating their origination from the Nb atoms forming the breathing kagome plane. This van der Waals material can be easily thinned down via mechanical exfoliation to the ultrathin limit and such ultrathin samples are stable as depicted from the time-dependent Raman spectroscopy measurements at room temperature. Finally, these results demonstrate that Nb 3 ⁢Br 8 is an excellent material not only for studying breathing kagome induced flat band physics and its connection with magnetism but also for heterostructure fabrication and for practical application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Phase control of spin waves in the van der Waals antiferromagnet NiPS 3

Here we demonstrate phase control of magnons in the van der Waals antiferromagnet NiPS3 using optical excitation by polarized light. The sign of the coherent precession of spin amplitude changes upon (i) reversing the helicity of a circularly polarized pump beam, or (ii) rotating the polarization of a linearly polarized pump by π/2. Because these two excitation pathways have comparable generation efficiency, the phase of spin precession can be continuously tuned from 0 to 2π by controlling the polarization state of the pump pulse. The ability to excite magnons with a desired phase has potential applications in the design of a spin-wave phased array and ultrafast spin information processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

High-Temperature Observation of Intralayer, Interlayer, and Rydberg Excitons in Bulk Van Der Waals Alloy Single Crystals

Transition metal dichalcogenides exhibit remarkable optical properties due to the diverse number of strongly bound excitons, which can be fine-tuned by alloying. Despite a flurry of research activity in characterizing these excitons, a comprehensive and profound understanding of their behavior with temperature is lacking. Here, we report the rich spectrum of excitonic features within bulk van der Waals alloy Mo0.5 W0.5 S2 and Mo0.5 W0.5 Se2 single crystals through temperature-dependent reflectance spectroscopy and first-principles calculations. We observed Rydberg excitons and interlayer excitons in both the single crystals. Notably, we provide the first experimental evidence of highly energetic A' and B' excitons in Mo0.5 W0.5 S2 at room temperature. The strong carrier-phonon scattering significantly broadens the A', B', and interlayer excitons at room temperature in bulk Mo0.5 W0.5 S2 single crystal compared to its selenide. Our findings, supported by density functional theory and Bethe-Salpeter equation calculations, signify the crucial role of carrier-phonon interactions. These results open pathways for next-generation optoelectronic devices and quantum technologies operating at high temperature.

excitons↗
DOE OSTI2025

Higher-order Van Hove singularities in kagome topological bands

Motivated by the growing interest in band structures featuring higher-order Van Hove singularities (HOVHS), we investigate a spinless fermion kagome system characterized by nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping amplitudes. While NN hopping preserves time-reversal symmetry, NNN hopping, akin to chiral hopping on the Haldane lattice, breaks time-reversal symmetry and leads to the formation of topological bands with Chern numbers ranging from 𝐶 = ±1 to ±4. We perform analytical and numerical analysis of the energy bands near the high-symmetry points Γ, ±𝐊, and 𝐌 𝑖 (𝑖 = 1, 2, and 3), which uncover a rich and complex landscape of HOVHS, controlled by the magnitude and phase of the NNN hopping. We observe power-law divergences in the density of states (DOS), 𝜌⁡(𝜀)∼|𝜀| −𝜈 , with exponents 𝜈 = 1/2, 1/3, 1/4, which can significantly affect the anomalous Hall response at low temperatures when the Fermi level crosses the HOVHS. Additionally, the NNN hopping induces the formation of higher Chern number bands 𝐶 = ±2, ±4 in the middle of the spectrum obeying a sublattice interference whereupon electronic states are maximally localized in each of the sublattices when the momentum approaches the three high-symmetry points 𝐌 𝑖 (𝑖 = 1, 2, and 3) on the Brillouin zone boundary. Finally, this classification of HOVHS in kagome systems provides a platform to explore unconventional electronic orders induced by electronic correlations.

Chern insulators↗
DOE OSTI2015

Polarization-dependent photocurrents in polar stacks of van der Waals solids

Monolayers of semiconducting van der Waals solids, such as transition metal dichalcogenides, acquire significant electric polarization normal to the layers when placed on a substrate or in a heterogeneous stack. This causes a linear coupling of electrons to electric fields normal to the layers. Irradiation at oblique incidence at frequencies above the gap causes interband transitions due to coupling to both normal and in-plane ac electric fields. The interference between the two processes leads to sizable in-plane photocurrents and valley currents. The direction and magnitude of the currents are controlled by light polarization and are determined by their helical or nonhelical components. The helicity-dependent ballistic current arises due to asymmetric photogeneration. The nonhelical current has a ballistic contribution (dominant in sufficiently clean samples) caused by asymmetric scattering of photoexcited carriers, and a side-jump contribution. Here, a magneto-induced photocurrent is due to the Lorentz force or due to an intrinsic magnetic moment related to Berry curvature.

Lyanda-Geller, Y. B.↗
DOE OSTI2017

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). In this work, we find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→ phosphorus (black) are scattered between –20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%–25%, whereas with vdW-inclusive methods, MAEs in densities drop below ~5%. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Critical behavior of the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe 3-x GeTe 2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe 3-x GeTe 2 single crystals grown by self-flux method with Fe deficiency x ≈ 0.36 exhibit bulk FM ordering below T c = 152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β = 0.372(4) with a critical temperature T c = 151.25(5) K and γ = 1.265(15) with T c = 151.17(12) K are obtained by the Kouvel-Fisher method, whereas δ = 4.50 ( 1 ) is obtained by a critical isotherm analysis at T c = 151 K. These critical exponents obey the Widom scaling relation δ = 1 + γ / β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f±(h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3,n = 3) spins coupled with the attractive long-range interactions between spins that decay as J(r) ≈ r -(3+σ) with σ = 1.89.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Valley splitting in the van derWaals heterostructure WSe 2 /CrI 3 : The role of atom superposition

A recent experiment shows that the K'K valley degeneracy can be lifted in monolayer WSe 2 deposited on a layered ferromagnetic substrate of CrI 3 . In this work, we take a van der Waals heterostructure WSe 2 /CrI 3 to model the monolayer WSe 2 on the CrI 3 substrate and investigate the effects underpinning the K'K valley splitting based on first-principles calculations. Here, we demonstrate that the interfacial atom superposition plays an important role and a W-Cr superposition is essential for a relatively large valley splitting. The results indicate inevitable sample-to-sample variations in the K'K valley splitting in the WSe 2 /CrI 3 . Furthermore, we show that the K'K valley splitting can be tuned in the trilayer CrI 3 /WSe 2 /CrI 3 from nearly zero to more than two times of that in the bilayer WSe2/CrI3 by manipulating the layer alignment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Rarefaction waves in van der Waals fluids with an arbitrary number of degrees of freedom

The isentropic expansion of an instantaneously and homogeneously heated foil is calculated using a 1D fluid model. The initial temperature and density are assumed to be in the vicinity of the critical temperature and solid density, respectively. The fluid is assumed to satisfy the van der Waals equation of state with an arbitrary number of degrees of freedom. Self-similar Riemann solutions are found. With a larger number of degrees of freedom f, depending on the initial dimensionless entropy $˜\atop{s_0}$, a richer family of foil expansion behaviors have been found. We calculate the domain in parameter space where these behaviors occur. In total, eight types of rarefaction waves are found and described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Characterization of rarefaction waves in van der Waals fluids

Here, we calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015)] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials

Despite the importance of porous two-dimensional (2D) molecules and materials in advanced technological applications, the question of how the void space in these systems affects the van der Waals (vdW) scaling landscape has been largely unanswered. Analytical and numerical models presented herein demonstrate that the mere presence of a pore leads to markedly different vdW scaling across nonasymptotic distances, with certain relative pore sizes yielding effective power laws ranging from simple monotonic decay to the formation of minima, extended plateaus, and even maxima. We report these models are in remarkable agreement with first-principles approaches for the 2D building blocks of covalent organic frameworks (COFs), and reveal that COF macrocycle dimers and periodic bilayers exhibit unique vdW scaling behavior that is quite distinct from their nonporous analogs. These findings extend across a range of distances relevant to the nanoscale, and represent a hitherto unexplored avenue towards governing the self-assembly of complex nanostructures from porous 2D molecules and materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Charge Instability in Single-Layer TiTe 2 Mediated by van der Waals Bonding to Substrates

Single layers of transition metal dichalcogenides are of interest for emergent properties; an often-neglected issue is substrate effects. Here, our experiments show that the charge density wave in a single-layer TiTe 2 grown on PtTe 2 films is strongly suppressed by increasing the PtTe 2 substrate thickness. Given that the interfacial bonding remains of the weak incommensurate van der Waals type, the observed changes are correlated with a thickness-dependent metallicity transformation in the PtTe 2 substrate. The results illustrate the crucial role of the substrate in single-layer physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Twist Angle-Dependent Interlayer Exciton Lifetimes in van der Waals Heterostructures

In van der Waals (vdW) heterostructures formed by stacking two monolayers of transition metal dichalcogenides, multiple exciton resonances with highly tunable properties are formed and subject to both vertical and lateral confinement. We investigate how a unique control knob, the twist angle between the two monolayers, can be used to control the exciton dynamics. We observe that the interlayer exciton lifetimes in MoSe 2 /WSe 2 twisted bilayers (TBLs) change by one order of magnitude when the twist angle is varied from 1° to 3.5°. Additionally, using a low-energy continuum model, we theoretically separate two leading mechanisms that influence interlayer exciton radiative lifetimes. The shift to indirect transitions in the momentum space with an increasing twist angle and the energy modulation from the moiré potential both have a significant impact on interlayer exciton lifetimes. We further predict distinct temperature dependence of interlayer exciton lifetimes in TBLs with different twist angles, which is partially validated by experiments. While many recent studies have highlighted how the twist angle in a vdW TBL can be used to engineer the ground states and quantum phases due to many-body interaction, our studies explore its role in controlling the dynamics of optically excited states, thus, expanding the conceptual applications of “twistronics”.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN 4 Polymorph

High-pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. In this paper, we employ the laser-heated diamond anvil cell technique for synthesis of a Dirac material BeN 4 . A triclinic phase of beryllium tetranitride tr-BeN 4 was synthesized from elements at similar to 85 GPa. Upon decompression to ambient conditions, it transforms into a compound with atomic-thick BeN 4 layers interconnected via weak van der Waals bonds and consisting of polyacetylene-like nitrogen chains with conjugated pi systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN 4 layer show that its electronic lattice is described by a slightly distorted honeycomb structure reminiscent of the graphene lattice and the presence of Dirac points in the electronic band structure at the Fermi level. The BeN 4 layer, i.e., beryllonitrene, represents a qualitatively new class of 2D materials that can be built of a metal atom and polymeric nitrogen chains and host anisotropic Dirac fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hybridized Exciton-Photon-Phonon States in a Transition Metal Dichalcogenide van der Waals Heterostructure Microcavity

Excitons in atomically thin transition-metal dichalcogenides (TMDs) have been established as an attractive platform to explore polaritonic physics, owing to their enormous binding energies and giant oscillator strength. Basic spectral features of exciton polaritons in TMD microcavities, thus far, were conventionally explained via two-coupled-oscillator models. This ignores, however, the impact of phonons on the polariton energy structure. Here we establish and quantify the threefold coupling between excitons, cavity photons, and phonons. For this purpose, we employ energy-momentum-resolved photoluminescence and spatially resolved coherent two-dimensional spectroscopy to investigate the spectral properties of a high-quality-factor microcavity with an embedded WSe 2 van der Waals heterostructure at room temperature. Our approach reveals a rich multibranch structure which thus far has not been captured in previous experiments. Simulation of the data reveals hybridized exciton-photon-phonon states, providing new physical insight into the exciton polariton system based on layered TMDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗