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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Coupling to octahedral tilts in halide perovskite nanocrystals induces phonon-mediated attractive interactions between excitons

Understanding the origin of electron–phonon coupling in lead halide perovskites is key to interpreting and leveraging their optical and electronic properties. Here we show that photoexcitation drives a reduction of the lead–halide–lead bond angles, a result of deformation potential coupling to low-energy optical phonons. We accomplish this by performing femtosecond-resolved, optical-pump–electron-diffraction-probe measurements to quantify the lattice reorganization occurring as a result of photoexcitation in nanocrystals of FAPbBr 3 . Our results indicate a stronger coupling in FAPbBr 3 than CsPbBr 3 . We attribute the enhanced coupling in FAPbBr 3 to its disordered crystal structure, which persists down to cryogenic temperatures. We find the reorganizations induced by each exciton in a multi-excitonic state constructively interfere, giving rise to a coupling strength that scales quadratically with the exciton number. This superlinear scaling induces phonon-mediated attractive interactions between excitations in lead halide perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of phonon angular momentum

In condensed matter, angular momentum is intimately related to the emergence of topological quantum states, including chiral superconductivity, quantum spin liquids and various chiral quasiparticles. Recently, it has been predicted that microscopic lattice excitations, known as phonons, can carry finite angular momentum, leading to specific physical properties of materials. However, phonon angular momentum has not yet been observed directly. Here, in this study, we demonstrate that angular momentum conservation results in a macroscopic mechanical torque when applying a time-reversal symmetry-breaking thermal gradient along the chiral axis of single-crystal tellurium. We probe this torque using a cantilever-based device and establish that it changes sign by flipping the chirality or thermal gradient. This behavior disappears in polycrystalline samples that lack a preferred chirality. Our experimental results align well with theoretical calculations. We provide compelling evidence for phonon angular momentum, which might enable quantum states with potential applications in microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale imaging of frequency-dependent phonon anisotropy

Directly visualizing vibrational anisotropy in individual phonon modes is essential for understanding a wide range of intriguing optical, thermal and elastic phenomena in materials. Although conventional optical and diffraction techniques have been used to estimate vibrational anisotropies, they fall short in achieving the spatial and energy resolution necessary to provide detailed information. Here, we introduce a new form of momentum-selective electron energy-loss spectroscopy, which enables the element-resolved imaging of frequency- and symmetry-dependent vibrational anisotropies with atomic resolution. Vibrational anisotropies manifest in different norms of orthogonal atomic displacements, known as thermal ellipsoids. Using the centrosymmetric strontium titanate as a model system, we observed two distinct types of oxygen vibrations with contrasting anisotropies: oblate thermal ellipsoids below 60 meV and prolate ones above 60 meV. In non-centrosymmetric barium titanate, our approach can detect subtle distortions of the oxygen octahedra by observing the unexpected modulation of q-selective signals between apical and equatorial oxygen sites near 55 meV, which originates from reduced crystal symmetry and may also be linked to ferroelectric polarization. These observations are quantitatively supported by theoretical modelling, which demonstrates the reliability of our approach. The measured frequency-dependent vibrational anisotropies shed new light on the dielectric and thermal behaviours governed by acoustic and optical phonons. Furthermore, the ability to visualize phonon eigenvectors at specific crystallographic sites with unprecedented spatial and energy resolution opens new avenues for exploring dielectric, optical, thermal and superconducting properties.

Ferroelectrics and multiferroics↗
DOE OSTI2017

Phonon-mediated high-T c superconductivity in hole-doped diamond-like crystalline hydrocarbon

We here predict by ab initio calculations phonon-mediated high-T c superconductivity in hole-doped diamond-like cubic crystalline hydrocarbon K 4 -CH (space group I2 1 /3). This material possesses three key properties: (i) an all-sp 3 covalent carbon framework that produces high-frequency phonon modes, (ii) a steep-rising electronic density of states near the top of the valence band, and (iii) a Fermi level that lies in the σ-band, allowing for a strong coupling with the C-C bond-stretching modes. The simultaneous presence of these properties generates remarkably high superconducting transition temperatures above 80 K at an experimentally accessible hole doping level of only a few percent. These results identify a new extraordinary electron-phonon superconductor and pave the way for further exploration of this novel superconducting covalent metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Abstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electric field on electronic carriers in the topological insulator ZrTe 5 . We show that a coherent A 1g Raman mode modulation can effectively pump carriers across the band gap, even though the phonon energy is about an order of magnitude smaller than the equilibrium band gap. We reveal the microscopic mechanism of this effect which occurs via Landau–Zener-Stückelberg tunneling of Bloch electrons in a narrow region in the Brillouin zone center where the transient energy gap closes when the system switches from strong to weak topological insulator. The quantum dynamics simulation results are in excellent agreement with recent pump-probe experiments in ZrTe 5 at low temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phonon-mediated temperature dependence of Er 3+ optical transitions in Er 2 O 3

Characterization of the atomic level processes that determine optical transitions in emerging materials is critical to the development of new platforms for classical and quantum networking. Such understanding often emerges from studies of the temperature dependence of the transitions. We report measurements of the temperature dependent Er 3+ photoluminescence in single crystal Er 2 O 3 thin films epitaxially grown on Si(111) focused on transitions that involve the closely spaced Stark-split levels. Radiative intensities are compared to a model that includes relevant Stark-split states, single phonon-assisted excitations, and the well-established level population redistribution due to thermalization. This approach, applied to the individual Stark-split states and employing Er 2 O 3 specific single-phonon-assisted excitations, gives good agreement with experiment. This model allows us to demonstrate the difference in the electron-phonon coupling of the 4 S 3/2 and 2 H 11/2 states of Er 3+ in E 2 O 3 and suggests that the temperature dependence of Er 3+ emission intensity may vary significantly with small shifts in the wavelength (~0.1 nm) of the excitation source.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Phonon and magnetic structure in δ-plutonium from density-functional theory

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Giant suppression of phononic heat transport in a quantum magnet BiCu 2 PO 6

Thermal transport of quantum magnets has elucidated the nature of low energy elementary excitations and complex interplay between those excited states via strong scattering of thermal carriers. BiCu 2 PO 6 is a unique frustrated spin-ladder compound exhibiting highly anisotropic spin excitations that contain both itinerant and localized dispersion characters along the b- and a-axes respectively. Here, we investigate thermal conductivity κ of BiCu 2 PO 6 under high magnetic fields (H) of up to 30 tesla. A dip-feature in κ, located at ~15K at zero-H along all crystallographic directions, moves gradually toward lower temperature (T) with increasing H, thus resulting in giant suppression by a factor of ~30 near the critical magnetic field of H c ≅23.5 tesla. The giant H- and T-dependent suppression of κ can be explained by the combined result of resonant scattering of phononic heat carriers with magnetic energy levels and increased phonon scattering due to enhanced spin fluctuation at H c , unequivocally revealing the existence of strong spin-phonon coupling. Moreover, we find an experimental indication that the remaining magnetic heat transport along the b-axis becomes almost gapless at the magnetic quantum critical point realized at H c .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Rainbow trapping of ultrasonic guided waves in chirped phononic crystal plates

The rainbow trapping effect has been demonstrated in electromagnetic and acoustic waves. In this study, rainbow trapping of ultrasonic guided waves is achieved in chirped phononic crystal plates that spatially modulate the dispersion, group velocity, and stopband. The rainbow trapping is related to the progressively slowing group velocity, and the extremely low group velocity near the lower boundary of a stopband that gradually varies in chirped phononic crystal plates. As guided waves propagate along the phononic crystal plate, waves gradually slow down and finally stop forward propagating. The energy of guided waves is concentrated at the low velocity region near the stopband. Moreover, the guided wave energy of different frequencies is concentrated at different locations, which manifests as rainbow guided waves. We believe implementing the rainbow trapping will open new paradigms for guiding and focusing of guided waves. Furthermore, the rainbow guided waves with energy concentration and spatial separation of frequencies may have potential applications in nondestructive evaluation, spatial wave filtering, energy harvesting, and acoustofluidics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

High carrier mobility in monolayer CVD-grown MoS 2 through phonon suppression

Mobility engineering is one of the most important challenges that determine the optoelectronic performance of two-dimensional (2D) materials. So far, charged-impurity scattering and electrical-contact barriers have been suppressed through high-κ dielectrics and seamless contact engineering, giving rise to carrier-mobility improvement in exfoliated 2D semiconducting MoS 2 . Here we demonstrate a facile and scalable technique to effectively suppress both Coulomb scattering and electron–phonon scattering via the HfO 2 overlayer, resulting in a large mobility improvement in CVD-grown monolayer MoS 2 , in excess of 60 cm 2 V -1 s -1 . Surface passivation and suppression of Coulomb scattering can partially contribute to the mobility increase. Interestingly, we correlate the mobility increase with phonon quenching through Raman and temperature-dependent mobility measurements. The experimental method is facile, industrially scalable, and renders phonon engineering an additional leverage towards further improvements in 2D semiconductor mobility and device performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Intense deep-red zero phonon line emission of Mn 4+ in double perovskite La 4 Ti 3 O 12

Phosphors that emit in the deep-red spectral region are critical for plant cultivation light-emitting diodes. In this work, ultrabroadband deep-red luminescence of Mn 4+ in La 4 Ti 3 O 12 was studied, which showed intense zero phonon line emission. The double-perovskite structural La 4 Ti 3 O 12 simultaneously contains two Ti 4+ sites forming slightly- and highly-distorted TiO 6 octahedra, respectively. The influence of octahedral distortion on the Mn 4+ emission energy in the two distinct Ti 4+ sites was studied both experimentally and theoretically. The spectral measurements indicated that Mn 4+ in La 4 Ti 3 O 12 showed intense zero phonon line emission (ZPL) at deep-red 710–740 nm under excitation of 400 nm charging the O 2- → Mn 4+ charge transfer transition. The splitting of the ZPL of the Mn 4+ 2 E g → 4 A 2g transition as well as the intensity of ZPL relative to the vibronic phonon sideband emissions were found to be greatly influenced by the degree of octahedral distortion. The crystal-field strength and Racah parameters of Mn4+ in each Ti4+ site were also estimated. The Mn 4+ 2 E g → 4 A 2g luminescence exhibited severe thermal quenching, which was explained by the low-lying 4 T 2g level and charge-transfer state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Heat-driven acoustic phonons in lamellar nanoplatelet assemblies

Colloidal CdSe nanoplatelets, with the electronic structure of quantum wells, self-assemble into lamellar stacks due to large co-facial van der Waals attractions. These lamellar stacks are shown to display coherent acoustic phonons that are detected from oscillatory changes in the absorption spectrum observed in infrared pump, electronic probe measurements. Rather than direct electronic excitation of the nanocrystals using a femtosecond laser, impulsive transfer of heat from the organic ligand shell, excited at C–H stretching vibrational resonances, to the inorganic core of individual nanoplatelets occurs on a time-scale of <100 ps. This heat transfer drives in-phase longitudinal acoustic phonons of the nanoplatelet lamellae, which are accompanied by subtle deformations along the nanoplatelet short axes. The frequencies of the oscillations vary from 0.7 to 2 GHz (3–8 μeV and 0.5–1 ns oscillation period) depending on the thickness of the nanoplatelets—but not their lateral areas—and the temperature of the sample. Temperaturedependence of the acoustic phonon frequency conveys a substantial stiffening of the organic ligand bonds between nanoplatelets with reduced temperature. Overall, these results demonstrate a potential for acoustic modulation of the excitonic structure of nanocrystal assemblies in self-assembled anisotropic semiconductor systems at temperatures at or above 300 K.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phonon confinement and interface lattice dynamics of ultrathin high- k rare earth sesquioxide films: the case of Eu 2 O 3 on YSZ(001)

The spatial confinement of atoms at surfaces and interfaces significantly alters the lattice dynamics of thin films, heterostructures and multilayers. Ultrathin films with high dielectric constants (high-k) are of paramount interest for applications as gate layers in current and future integrated circuits. Here we report a lattice dynamics study of high-k Eu 2 O 3 films with thicknesses of 21.3, 2.2, 1.3, and 0.8 nm deposited on YSZ(001). The Eu-partial phonon density of states (PDOS), obtained from nuclear inelastic scattering, exhibits broadening of the phonon peaks accompanied by up to a four-fold enhancement of the number of low-energy states compared to the ab initio calculated PDOS of a perfect Eu 2 O 3 crystal. Our analysis demonstrates that while the former effect reflects the reduced phonon lifetimes observed in thin films due to scattering from lattice defects, the latter phenomenon arises from an ultrathin EuO layer formed between the thin Eu 2 O 3 film and the YSZ(001) substrate. Thus, our work uncovers another potential source of vibrational anomalies in thin films and multilayers, which has to be cautiously considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electron–phonon interaction and ultrafast photoemission from doped monolayer MoS 2

We have examined the effect of electron–phonon coupling on photoluminescence and ultrafast response of electron doped monolayer MoS2, using a combination of density functional theory, time dependent density functional theory, and many-body theory. For small doping (~1–3%) of interest here, the electron–phonon coupling parameter is modest (~0.1–0.2) but its effect on the emissive properties and response of the system to femtosecond (fs) laser pulses is striking. We find an ultrafast (fs) relaxation of the electronic subsystem as well as a high fluence of visible light emission induced by electron phonon interaction. Together with high carrier mobility, these features of monolayer MoS2 may be relevant for optoelectronic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions

Using calculations from first principles and the Landauer approach for phonon transport, we study the Kapitza resistance in selected multilayer graphene/dielectric heterojunctions (hexagonal BN and wurtzite SiC) and demonstrate (i) the resistance variability (~50-700×10 -10 m 2 K/W) induced by vertical coupling, dimensionality, and atomistic structure of the system and (ii) the ability of understanding the intensity of the thermal transmittance in terms of the phonon distribution at the interface. Lastly, our results pave the way to the fundamental understanding of active phonon engineering by microscopic geometry design.

42 ENGINEERING↗
DOE OSTI2013

Phonon and thermal properties of exfoliated TaSe{sub 2} thin films

We report on the phonon and thermal properties of thin films of tantalum diselenide (2H-TaSe{sub 2}) obtained via the “graphene-like” mechanical exfoliation of crystals grown by chemical vapor transport. The ratio of the intensities of the Raman peak from the Si substrate and the E{sub 2g} peak of TaSe{sub 2} presents a convenient metric for quantifying film thickness. The temperature coefficients for two main Raman peaks, A{sub 1g} and E{sub 2g}, are −0.013 and −0.0097 cm{sup −1}/{sup o}C, respectively. The Raman optothermal measurements indicate that the room temperature thermal conductivity in these films decreases from its bulk value of ∼16 W/mK to ∼9 W/mK in 45-nm thick films. The measurement of electrical resistivity of the field-effect devices with TaSe{sub 2} channels shows that heat conduction is dominated by acoustic phonons in these van der Waals films. The scaling of thermal conductivity with the film thickness suggests that the phonon scattering from the film boundaries is substantial despite the sharp interfaces of the mechanically cleaved samples. These results are important for understanding the thermal properties of thin films exfoliated from TaSe{sub 2} and other metal dichalcogenides, as well as for evaluating self-heating effects in devices made from such materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The effect of stiffness and mass on coupled oscillations in a phononic crystal

Insight into phononic bandgap formation is presented using a first principles-type approach where phononic lattices are treated as coupled oscillators connected via massless tethers. The stiffness of the tethers and the mass of the oscillator are varied and their influences on the bandgap formation are deduced. This analysis is reinforced by conducting numerical simulations to examine the modes bounding the bandgap and highlighting the effect of the above parameters. The analysis presented here not only sheds light on the origins of gap formation, but also allows one to define design rules for wide phononic gaps and maximum gap-to-midgap ratios.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Surface optical phonons in GaAs nanowires grown by Ga-assisted chemical beam epitaxy

Surface optical (SO) phonons were studied by Raman spectroscopy in GaAs nanowires (NWs) grown by Ga-assisted chemical beam epitaxy on oxidized Si(111) substrates. NW diameters and lengths ranging between 40 and 65 nm and between 0.3 and 1.3 μm, respectively, were observed under different growth conditions. The analysis of the Raman peak shape associated to either longitudinal or surface optical modes gave important information about the crystal quality of grown NWs. Phonon confinement model was used to calculate the density of defects as a function of the NW diameter resulting in values between 0.02 and 0.03 defects/nm, indicating the high uniformity obtained on NWs cross section size during growth. SO mode shows frequency downshifting as NW diameter decreases, this shift being sensitive to NW sidewall oxidation. The wavevector necessary to activate SO phonon was used to estimate the NW facet roughness responsible for SO shift.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗