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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Relaxation times of the two-phonon processes with spin-flip and spin-conserving in quantum dots

We perform a theoretical investigation on the two-phonon processes of the spin-flip and spin-conserving relaxation in quantum dots in the frame of the Huang-Rhys' lattice relaxation model. We find that the relaxation time of the spin-flip is two orders of magnitude longer than that of the spin-conserving, which is in agreement with previous experimental measurements. Moreover, the opposite variational trends of the relaxation time as a function of the energy separation for two-phonon processes are obtained in different temperature regime. The relaxation times display the oscillatory behaviors at the demarcation point with increasing magnetic field, where the energy separation matches the optical phonon energy and results in the optical phonon resonance. These results are useful in understanding the intraband levels' relaxation in quantum dots and could be helpful in designing photoelectric and spin-memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Introducing thermally stable inter-tube defects to assist off-axial phonon transport in carbon nanotube films

Through integrated molecular dynamics (MD) simulations and experimental studies, we demonstrated the feasibility of an ion-irradiation-and-annealing based phonon engineering technique to enhance thermal conductivity of carbon nanotube (CNT) films. Upon ion irradiation of CNT films, both inter-tube defects and intra-tube defects are introduced. Our MD simulations show that inter-tube defects created between neighboring tubes are much more stable than intra-tube defects created on tube graphitic planes. Upon thermal annealing, intra-tube defects are preferentially removed but inter-tube defects stay. Consequently, axial phonon transport increases due to reduced phonon scattering and off-axial phonon transport is sustained due to the high stability of inter-tube defects, leading to a conductivity enhancement upon annealing. The modeling predictions agree with experimental observations that thermal conductivities of CNT films were enhanced after 2 MeV hydrogen ion irradiations and conductivities were further enhanced upon post irradiation annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Phonon-assisted transient electroluminescence in Si

The phonon-replica infrared emission is observed at room temperature from indirect band gap Si light-emitting diode under forward bias. With increasing injection current density, the broadened electroluminescence spectrum and band gap reduction are observed due to joule heating. The spectral-resolved temporal response of electroluminescence reveals the competitiveness between single (TO) and dual (TO + TA) phonon-assisted indirect band gap transitions. As compared to infrared emission with TO phonon-replica, the retarder of radiative recombination at long wavelength region (∼1.2 μm) indicates lower transition probability of dual phonon-replica before thermal equivalent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coherently driven, ultrafast electron-phonon dynamics in transport junctions

Although the vast majority of studies of transport via molecular-scale heterojunctions have been conducted in the (static) energy domain, experiments are currently beginning to apply time domain approaches to the nanoscale transport problem, combining spatial with temporal resolution. It is thus an opportune time for theory to develop models to explore both new phenomena in, and new potential applications of, time-domain, coherently driven molecular electronics. In this work, we study the interaction of a molecular phonon with an electronic wavepacket transmitted via a conductance junction within a time-domain model that treats the electron and phonon on equal footing and spans the weak to strong electron-phonon coupling strengths. We explore interference between two coherent energy pathways in the electronic subspace, thus complementing previous studies of coherent phenomena in conduction junctions, where the stationary framework was used to study interference between spatial pathways. Our model provides new insights into phase decoherence and population relaxation within the electronic subspace, which have been conventionally treated by density matrix approaches that often rely on phenomenological parameters. Although the specific case of a transport junction is explored, our results are general, applying also to other instances of coupled electron-phonon systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Semiconductor superlattice diodes for detection of terahertz photons: The role of hybridization of the plasma and polar-optical phonon modes

The current (voltage) responsivity of a superlattice-based diode detector has been studied theoretically in the terahertz frequency band that includes the region of the polar-optical phonon frequencies. Within the framework of an equivalent circuit approach, the electro-dynamical model which allows one to analyze the responsivity taking into account the hybridization of the plasma and polar-optical phonon modes both in the substrate and in the cladding layers of the diode has been suggested. It has been shown that the presence of the plasma and polar-optical phonon modes gives rise to strong features in the frequency dependence of the responsivity, i.e., to the resonance dips and peaks at frequencies of hybridized plasmons and polar-optical phonons. It has been suggested that by judicious engineering of the superlattice-based diodes, it would be possible to enhance substantially their responsivity in the terahertz frequency band.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Deviational simulation of phonon transport in graphene ribbons with ab initio scattering

We present a deviational Monte Carlo method for solving the Boltzmann-Peierls equation with ab initio 3-phonon scattering, for temporally and spatially dependent thermal transport problems in arbitrary geometries. Phonon dispersion relations and transition rates for graphene are obtained from density functional theory calculations. The ab initio scattering operator is simulated by an energy-conserving stochastic algorithm embedded within a deviational, low-variance Monte Carlo formulation. The deviational formulation ensures that simulations are computationally feasible for arbitrarily small temperature differences, while the stochastic treatment of the scattering operator is both efficient and exhibits no timestep error. The proposed method, in which geometry and phonon-boundary scattering are explicitly treated, is extensively validated by comparison to analytical results, previous numerical solutions and experiments. It is subsequently used to generate solutions for heat transport in graphene ribbons of various geometries and evaluate the validity of some common approximations found in the literature. Our results show that modeling transport in long ribbons of finite width using the homogeneous Boltzmann equation and approximating phonon-boundary scattering using an additional homogeneous scattering rate introduces an error on the order of 10% at room temperature, with the maximum deviation reaching 30% in the middle of the transition regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of electron–phonon interactions in single dopant nanowire transistors

Single dopant nanowire transistors can be viewed as the ultimate miniaturization of nano electronic devices. In this work, we theoretically investigate the influence of the electron-phonon coupling on their transport properties using a non-equilibrium Green's function approach in the self-consistent Born approximation. For an impurity located at the center of the wire we find that, at room temperature, acoustic phonons broaden the impurity level so that the bistability predicted in the ballistic regime is suppressed. Optical phonons are found to have a beneficial impact on carrier transport via a phonon-assisted tunneling effect. We discuss the position and temperature dependence of these effects, showing that such systems might be very promising for engineering of ultimate devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Lifetime of the phonons in the PLT ceramic

The lifetimes at higher temperatures on lanthanum-modified lead titanate (PLT) are mainly due to the anharmonic decay of optical phonons into low-energy phonons. The temperature-independent contributions from inherent crystal defects and from boundary scattering become comparable to the phonon scattering contribution at lower temperatures. The thermal interaction is large at higher temperatures which decreases the phonon mean free path, and so the decay lifetime decreases as the temperature of the system is increased. This leads to the increased line width at higher temperatures. We made an estimate of the lifetimes for different concentrations and temperatures in PLT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Geometrical and band-structure effects on phonon-limited hole mobility in rectangular cross-sectional germanium nanowires

We calculated the phonon-limited hole mobility in rectangular cross-sectional [001], [110], [111], and [112]-oriented germanium nanowires, and the hole transport characteristics were investigated. A tight-binding approximation was used for holes, and phonons were described by a valence force field model. Then, scattering probability of holes by phonons was calculated taking account of hole-phonon interaction atomistically, and the linearized Boltzmann's transport equation was solved to calculate the hole mobility at low longitudinal field. The dependence of the hole mobility on nanowire geometry was analyzed in terms of the valence band structure of germanium nanowires, and it was found that the dependence was qualitatively reproduced by considering an average effective mass and the density of states of holes. The calculation revealed that [110] germanium nanowires with large height along the [001] direction show high hole mobility. Germanium nanowires with this geometry are also expected to exhibit high electron mobility in our previous work, and thus they are promising for complementary metal-oxide-semiconductor (CMOS) applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rode's iterative calculation of surface optical phonon scattering limited electron mobility in N-polar GaN devices

N-polar GaN channel mobility is important for high frequency device applications. Here, we report theoretical calculations on the surface optical (SO) phonon scattering rate of two-dimensional electron gas (2DEG) in N-polar GaN quantum well channels with high-k dielectrics. Rode's iterative calculation is used to predict the scattering rate and mobility. Coupling of the GaN plasmon modes with the SO modes is taken into account and dynamic screening is employed under linear polarization response. The effect of SO phonons on 2DEG mobility was found to be small at >5 nm channel thickness. However, the SO mobility in 3 nm N-polar GaN channels with HfO{sub 2} and ZrO{sub 2} high-k dielectrics is low and limits the total mobility. The SO scattering for SiN dielectric on GaN was found to be negligible due to its high SO phonon energy. Using Al{sub 2}O{sub 3}, the SO phonon scattering does not affect mobility significantly only except the case when the channel is too thin with a low 2DEG density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electron - polar acoustical phonon interactions in nitride based diluted magnetic semiconductor quantum well via hot electron magnetotransport

In this paper the hot electron transport properties like carrier energy and momentum scattering rates and electron energy loss rates are calculated via interactions of electrons with polar acoustical phonons for Mn doped BN quantum well in BN nanosheets via piezoelectric scattering and deformation potential mechanisms at low temperatures with high electric field. Electron energy loss rate increases with the electric field. It is observed that at low temperatures and for low electric field the phonon absorption is taking place whereas, for sufficient large electric field, phonon emission takes place. Under the piezoelectric (polar acoustical phonon) scattering mechanism, the carrier scattering rate decreases with the reduction of electric field at low temperatures wherein, the scattering rate variation with electric field is limited by a specific temperature beyond which there is no any impact of electric field on such scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optical-phonon-mediated photocurrent in terahertz quantum-well photodetectors

Strong and sharp photocurrent peak at longitudinal optical (LO) phonon frequency (8.87 THz) is found in GaAs/(Al,Ga)As terahertz quantum-well photodetectors (QWPs). Two mesa-structure terahertz QWPs with and without one-dimensional metal grating are fabricated to investigate the behavior of such photoresponse peak. The experimental and simulation results indicate that the photocurrent peak originates from a two-step process. First, at the LO phonon frequency, a large number of non-equilibrium LO phonons are excited by the incident electromagnetic field, and the electromagnetic energy is localized and enhanced in the thin multi-quantum-well layer. Second, through the Frohlich interaction, the localized electrons are excited to continuum states by absorbing the non-equilibrium LO phonons, which leads to the strong photoresponse peak. This finding is useful for exploring strong light-matter interaction and realizing high sensitive terahertz photodetectors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Systematic investigation of effects of exciton–acoustic-phonon scattering on photoluminescence rise times of free excitons in GaAs/Al{sub 0.3}Ga{sub 0.7}As single quantum wells

We have systematically investigated the photoluminescence (PL) dynamics of free excitons in GaAs/Al{sub 0.3}Ga{sub 0.7}As single quantum wells, focusing on the energy relaxation process due to exciton–acoustic-phonon scattering under non-resonant and weak excitation conditions as a function of GaAs-layer thickness from 3.6 to 12.0 nm and temperature from 30 to 50 K. The free exciton characteristics were confirmed by observation that the PL decay time has a linear dependence with temperature. We found that the free exciton PL rise rate, which is the reciprocal of the rise time, is inversely linear with the GaAs-layer thickness and linear with temperature. This is consistent with a reported theoretical study of the exciton–acoustic-phonon scattering rate in the energy relaxation process in quantum wells. Consequently, it is conclusively verified that the PL rise rate is dominated by the exciton–acoustic-phonon scattering rate. In addition, from quantitative analysis of the GaAs-layer thickness and temperature dependences, we suggest that the PL rise rate reflects the number of exciton–acoustic-phonon scattering events.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Acoustic phonon-limited diffusion thermopower in monolayer MoS{sub 2}

Diffusion thermopower S{sub d} is investigated, theoretically, as a function of temperature, T and electron concentration, n{sub s} in a n-type monolayer molebdenum disulfide (MoS{sub 2}). Electron scattering due to unscreened deformation potential (DP) coupling of TA phonons, screened DP coupling of LA phonons, and screened piezoelectric (PE) coupling of LA and TA phonons is considered. Total S{sub d} is dominated by electron scattering by TA phonons via unscreened DP coupling. S{sub d} is found to increase (decrease) with increasing T (n{sub s}). At low T and for high n{sub s}, S{sub d} ∼ T and n{sub s}{sup −1} as found from the Mott formula. At a given T and for given ns, S{sub d} in MoS{sub 2} is much larger than that in GaAs, due to the larger electron effective mass in the former.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The manifestation of spin-phonon coupling in CaMnO{sub 3}

Recently predicted presence of spin-phonon coupling in the CaMnO{sub 3} is experimentally confirmed in infrared (IR), Raman and time-domain THz spectra. Most of phonon frequencies seen below 350 cm{sup −1} exhibit significant shifts on cooling below antiferromagnetic phase transition at T{sub N} ≅ 120 K. Moreover, several new modes activate in the IR and Raman spectra on cooling below T{sub N}. Sum of phonon contributions to static permittivity exhibits small but reliable anomaly at T{sub N}. On the other hand, the spin-phonon coupling is not manifested in temperature dependence of radio-frequency permittivity, because intrinsic permittivity is screened by extrinsic contribution from conductivity, which enhances the permittivity to giant values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Interplay between mass-impurity and vacancy phonon scattering effects on the thermal conductivity of doped cadmium oxide

Understanding the impact and complex interaction of thermal carrier scattering centers in functional oxide systems is critical to their progress and application. In this work, we study the interplay among electron and phonon thermal transport, mass-impurity scattering, and phonon-vacancy interactions on the thermal conductivity of cadmium oxide. We use time domain thermoreflectance to measure the thermal conductivity of a set of CdO thin films doped with Dy up to the saturation limit. Using measurements at room temperature and 80 K, our results suggest that the enhancement in thermal conductivity at low Dy concentrations is dominated by an increase in the electron mobility due to a decrease in oxygen vacancy concentration. Furthermore, we find that at intermediate doping concentrations, the subsequent decrease in thermal conductivity can be ascribed to a large reduction in phononic thermal transport due to both point defect and cation-vacancy scattering. With these results, we gain insight into the complex dynamics driving phonon scattering and resulting thermal transport in functional oxides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Experimental evidence of zone-center optical phonon softening by accumulating holes in thin Ge

We discuss the impact of free carriers on the zone-center optical phonon frequency in germanium (Ge). By taking advantage of the Ge-on-insulator structure, we measured the Raman spectroscopy by applying back-gate bias. Phonon softening by accumulating holes in Ge film was clearly observed. This fact strongly suggests that the phonon softening in heavily-doped Ge is mainly attributed to the free carrier effect rather than the dopant atom counterpart. Furthermore, we propose that the free carrier effect on phonon softening is simply understandable from the viewpoint of covalent bonding modification by free carriers.

36 MATERIALS SCIENCE↗