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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Identification of Brillouin Zones by In-Plane Lasing from Light-Cone Surface Lattice Resonances

Periodic optical structures can control the flow of light, which has facilitated applications in optical fibers, laser cavities, and biochemical sensors. The first Brillouin zone (BZ) in reciprocal space can describe all the electromagnetic fields localized inside a photonic lattice. However, photonic lattices also exhibit radiative losses from light scattering, but the radiated fields are not captured by the first BZ. In a two-dimensional lattice, the in-plane wavevectors of photonic modes are limited by the so-called light cone, which depicts free-photon dispersion relations in the surrounding medium. Here we show that projection of the light cone on extended BZs provides a geometric method to observe radiated electromagnetic fields of photonic lattice modes. We developed a coupled dipole radiation theory to reveal how lattice geometry and dipole orientation affect the angular distributions of the radiated fields. Using dye molecules as local dipole emitters to excite and probe the optical modes, we experimentally identified high-order BZ edges through directional, in-plane lasing emission.

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

In situ measurement of fixed charge evolution at silicon surfaces during atomic layer deposition

Interfacial fixed charge or interfacial dipoles are present at many semiconductor-dielectric interfaces and have important effects upon device behavior, yet the chemical origins of these electrostatic phenomena are not fully understood. We report the measurement of changes in Si channel conduction in situ during atomic layer deposition (ALD) of aluminum oxide using trimethylaluminum and water to probe changes in surface electrostatics. Current-voltage data were acquired continually before, during, and after the self-limiting chemical reactions that result in film growth. Our measurements indicated an increase in conductance on p-type samples with p{sup +} ohmic contacts and a decrease in conductance on analogous n-type samples. Further, p{sup +} contacted samples with n-type channels exhibited an increase in measured current and n{sup +} contacted p-type samples exhibited a decrease in current under applied voltage. Device physics simulations, where a fixed surface charge was parameterized on the channel surface, connect the surface charge to changes in current-voltage behavior. The simulations and analogous analytical relationships for near-surface conductance were used to explain the experimental results. Specifically, the changes in current-voltage behavior can be attributed to the formation of a fixed negative charge or the modification of a surface dipole upon chemisorption of trimethylaluminum. These measurements allow for the observation of fixed charge or dipole formation during ALD and provide further insight into the electrostatic behavior at semiconductor-dielectric interfaces during film nucleation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Probing short-lived fluctuations in hadrons and nuclei

We develop a picture of dipole-nucleus (namely dilute-dense) and dipole-dipole (dilute-dilute) scattering in the high-energy regime based on the analysis of the fluctuations in the quantum evolution. We emphasize the difference in the nature of the fluctuations probed in these two processes respectively, which, interestingly enough, leads to observable differences in the scattering amplitude profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A new Skyrme energy density functional for a better description of spin-isospin resonances

A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in {sup 208}Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31−33 MeV and 75−95 MeV, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.

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

Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H{sub 2}O and OH(D{sub 2}O){sub n} (n = 1-3)

Small water clusters containing a single hydroxyl radical are synthesized in liquid helium droplets. The OH–H{sub 2}O and OH(D{sub 2}O){sub n} clusters (n = 1-3) are probed with infrared laser spectroscopy in the vicinity of the hydroxyl radical OH stretch vibration. Experimental band origins are qualitatively consistent with ab initio calculations of the global minimum structures; however, frequency shifts from isolated OH are significantly over-predicted by both B3LYP and MP2 methods. An effective Hamiltonian that accounts for partial quenching of electronic angular momentum is used to analyze Stark spectra of the OH–H{sub 2}O and OH–D{sub 2}O binary complexes, revealing a 3.70(5) D permanent electric dipole moment. Computations of the dipole moment are in good agreement with experiment when large-amplitude vibrational averaging is taken into account. Polarization spectroscopy is employed to characterize two vibrational bands assigned to OH(D{sub 2}O){sub 2}, revealing two nearly isoenergetic cyclic isomers that differ in the orientation of the non-hydrogen-bonded deuterium atoms relative to the plane of the three oxygen atoms. The dipole moments for these clusters are determined to be approximately 2.5 and 1.8 D for “up-up” and “up-down” structures, respectively. Hydroxyl stretching bands of larger clusters containing three or more D{sub 2}O molecules are observed shifted approximately 300 cm{sup −1} to the red of the isolated OH radical. Pressure dependence studies and ab initio calculations imply the presence of multiple cyclic isomers of OH(D{sub 2}O){sub 3}.

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

Electron affinity of cubic boron nitride terminated with vanadium oxide

A thermally stable negative electron affinity (NEA) for a cubic boron nitride (c-BN) surface with vanadium-oxide-termination is achieved, and its electronic structure was analyzed with in-situ photoelectron spectroscopy. The c-BN films were prepared by electron cyclotron resonance plasma-enhanced chemical vapor deposition employing BF{sub 3} and N{sub 2} as precursors. Vanadium layers of ∼0.1 and 0.5 nm thickness were deposited on the c-BN surface in an electron beam deposition system. Oxidation of the metal layer was achieved by an oxygen plasma treatment. After 650 °C thermal annealing, the vanadium oxide on the c-BN surface was determined to be VO{sub 2}, and the surfaces were found to be thermally stable, exhibiting an NEA. In comparison, the oxygen-terminated c-BN surface, where B{sub 2}O{sub 3} was detected, showed a positive electron affinity of ∼1.2 eV. The B{sub 2}O{sub 3} evidently acts as a negatively charged layer introducing a surface dipole directed into the c-BN. Through the interaction of VO{sub 2} with the B{sub 2}O{sub 3} layer, a B-O-V layer structure would contribute a dipole between the O and V layers with the positive side facing vacuum. The lower enthalpy of formation for B{sub 2}O{sub 3} is favorable for the formation of the B-O-V layer structure, which provides a thermally stable surface dipole and an NEA surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polarization effects on the electric properties of urea and thiourea molecules in solid phase

We present theoretical results for the dipole moment, linear polarizability, and first hyperpolarizability of the urea and thiourea molecules in solid phase. The in-crystal electric properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules are represented by point charges. It is found for both urea and thiourea molecules that the influence of the polarization effects is mild for the linear polarizability, but it is marked for the dipole moment and first hyperpolarizability. The replacement of oxygen atoms by sulfur atoms increases, in general, the electric responses. Our second-order Møller–Plesset perturbation theory based iterative scheme predicts for the in-crystal dipole moment of urea and thiourea the values of 7.54 and 9.19 D which are, respectively, increased by 61% and 58%, in comparison with the corresponding isolated values. The result for urea is in agreement with the available experimental result of 6.56 D. In addition, we present an estimate of macroscopic quantities considering explicit unit cells of urea and thiourea crystals including environment polarization effects. These supermolecule calculations take into account partially the exchange and dispersion effects. The results illustrate the role played by the electrostatic interactions on the static second-order nonlinear susceptibility of the urea crystal.

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

Influence of intrinsic decoherence on tripartite entanglement and bipartite fidelity of polar molecules in pendular states

An array of ultracold polar molecules trapped in an external electric field is regarded as a promising carrier of quantum information. Under the action of this field, molecules are compelled to undergo pendular oscillations by the Stark effect. Particular attention has been paid to the influence of intrinsic decoherence on the model of linear polar molecular pendular states, thereby we evaluate the tripartite entanglement with negativity, as well as fidelity of bipartite quantum systems for input and output signals using electric dipole moments of polar molecules as qubits. According to this study, we consider three typical initial states for both systems, respectively, and investigate the temporal evolution with variable values of the external field intensity, the intrinsic decoherence factor, and the dipole-dipole interaction. Thus, we demonstrate the sound selection of these three main parameters to obtain the best entanglement degree and fidelity.

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

Orientation dependant charge transfer at fullerene/Zn-phthalocyanine (C60/ZnPc) interface: Implications for energy level alignment and photovoltaic properties

Recently, experimental results have shown that photovoltaic properties of Fullerene (C60)/Phthalocyanine based devices improve considerably as molecular orientation is changed from edge-on to face-on. In this work, we have studied the impact of molecular orientation on C60/ZnPc interfacial properties, particularly focusing on experimentally observed face-on and edge-on configuration, using density functional theory based simulations. The results show that the interfacial electronic properties are strongly anisotropic: direction of charge transfer and interface dipole fluctuates as molecular orientation is switched. As a result of orientation dependant interface dipole, difference between acceptor LUMO and donor HOMO increases as the orientation is changed from edge-on to face-on, suggesting a consequent increase in open circuit voltage (V{sub OC}). Moreover, adsorption and electronic properties indicate that the interfacial interactions are much stronger in the face-on configuration which should further facilitate the charge-separation process. These findings elucidate the energy level alignment at C60/ZnPc interface and help to identify interface dipole as the origin of the orientation dependence of V{sub OC}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of atomic layer deposition temperature on current conduction in Al{sub 2}O{sub 3} films formed using H{sub 2}O oxidant

To develop high-performance, high-reliability gate insulation and surface passivation technologies for wide-bandgap semiconductor devices, the effect of atomic layer deposition (ALD) temperature on current conduction in Al{sub 2}O{sub 3} films is investigated based on the recently proposed space-charge-controlled field emission model. Leakage current measurement shows that Al{sub 2}O{sub 3} metal-insulator-semiconductor capacitors formed on the Si substrates underperform thermally grown SiO{sub 2} capacitors at the same average field. However, using equivalent oxide field as a more practical measure, the Al{sub 2}O{sub 3} capacitors are found to outperform the SiO{sub 2} capacitors in the cases where the capacitors are negatively biased and the gate material is adequately selected to reduce virtual dipoles at the gate/Al{sub 2}O{sub 3} interface. The Al{sub 2}O{sub 3} electron affinity increases with the increasing ALD temperature, but the gate-side virtual dipoles are not affected. Therefore, the leakage current of negatively biased Al{sub 2}O{sub 3} capacitors is approximately independent of the ALD temperature because of the compensation of the opposite effects of increased electron affinity and permittivity in Al{sub 2}O{sub 3}. By contrast, the substrate-side sheet of charge increases with increasing ALD temperature above 210 °C and hence enhances the current of positively biased Al{sub 2}O{sub 3} capacitors more significantly at high temperatures. Additionally, an anomalous oscillatory shift of the current-voltage characteristics with ALD temperature was observed in positively biased capacitors formed by low-temperature (≤210 °C) ALD. This shift is caused by dipoles at the Al{sub 2}O{sub 3}/underlying SiO{sub 2} interface. Although they have a minimal positive-bias leakage current, the low-temperature-grown Al{sub 2}O{sub 3} films cause the so-called blisters problem when heated above 400 °C. Therefore, because of the absence of blistering, a 450 °C ALD process is presently the most promising technology for growing high-reliability Al{sub 2}O{sub 3} films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effects of the scatter in sunspot group tilt angles on the large-scale magnetic field at the solar surface

The tilt angles of sunspot groups represent the poloidal field source in Babcock-Leighton-type models of the solar dynamo and are crucial for the build-up and reversals of the polar fields in surface flux transport (SFT) simulations. The evolution of the polar field is a consequence of Hale's polarity rules, together with the tilt angle distribution which has a systematic component (Joy's law) and a random component (tilt-angle scatter). We determine the scatter using the observed tilt angle data and study the effects of this scatter on the evolution of the solar surface field using SFT simulations with flux input based upon the recorded sunspot groups. The tilt angle scatter is described in our simulations by a random component according to the observed distributions for different ranges of sunspot group size (total umbral area). By performing simulations with a number of different realizations of the scatter we study the effect of the tilt angle scatter on the global magnetic field, especially on the evolution of the axial dipole moment. The average axial dipole moment at the end of cycle 17 (a medium-amplitude cycle) from our simulations was 2.73 G. The tilt angle scatter leads to an uncertainty of 0.78 G (standard deviation). We also considered cycle 14 (a weak cycle) and cycle 19 (a strong cycle) and show that the standard deviation of the axial dipole moment is similar for all three cycles. The uncertainty mainly results from the big sunspot groups which emerge near the equator. In the framework of Babcock-Leighton dynamo models, the tilt angle scatter therefore constitutes a significant random factor in the cycle-to-cycle amplitude variability, which strongly limits the predictability of solar activity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE RECENT REJUVENATION OF THE SUN’S LARGE-SCALE MAGNETIC FIELD: A CLUE FOR UNDERSTANDING PAST AND FUTURE SUNSPOT CYCLES

The quiet nature of sunspot cycle 24 was disrupted during the second half of 2014 when the Sun’s large-scale field underwent a sudden rejuvenation: the solar mean field reached its highest value since 1991, the interplanetary field strength doubled, and galactic cosmic rays showed their strongest 27-day modulation since neutron-monitor observations began in 1957; in the outer corona, the large increase of field strength was reflected by unprecedentedly large numbers of coronal loops collapsing inward along the heliospheric current sheet. Here, we show that this rejuvenation was not caused by a significant increase in the level of solar activity as measured by the smoothed sunspot number and CME rate, but instead was caused by the systematic emergence of flux in active regions whose longitudinal distribution greatly increased the Sun’s dipole moment. A similar post-maximum increase in the dipole moment occurred during each of the previous three sunspot cycles, and marked the start of the declining phase of each cycle. We note that the north–south component of this peak dipole moment provides an early indicator of the amplitude of the next cycle, and conclude that the amplitude of cycle 25 may be comparable to that of cycle 24, and well above the amplitudes obtained during the Maunder Minimum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

North-South non-Gaussian asymmetry in Planck CMB maps

We report the results of a statistical analysis performed with the four foreground-cleaned Planck maps by means of a suitably defined local-variance estimator. Our analysis shows a clear dipolar structure in Planck's variance map pointing in the direction (l,b) ≅ (220°,-32°), thus consistent with the North-South asymmetry phenomenon. Surprisingly, and contrary to previous findings, removing the CMB quadrupole and octopole makes the asymmetry stronger. Our results show a maximal statistical significance, of 98.1% CL, in the scales ranging from ℓ=4 to ℓ=500. Additionally, through exhaustive analyses of the four foreground-cleaned and individual frequency Planck maps, we find unlikely that residual foregrounds could be causing this dipole variance asymmetry. Moreover, we find that the dipole gets lower amplitudes for larger masks, evidencing that most of the contribution to the variance dipole comes from a region near the galactic plane. Finally, our results are robust against different foreground cleaning procedures, different Planck masks, pixelization parameters, and the addition of inhomogeneous real noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Inflationary power asymmetry from primordial domain walls

We study the asymmetric primordial fluctuations in a model of inflation in which translational invariance is broken by a domain wall. We calculate the corrections to the power spectrum of curvature perturbations; they are anisotropic and contain dipole, quadrupole, and higher multipoles with non-trivial scale-dependent amplitudes. Inspired by observations of these multipole asymmetries in terms of two-point correlations and variance in real space, we demonstrate that this model can explain the observed anomalous power asymmetry of the cosmic microwave background (CMB) sky, including its characteristic feature that the dipole dominates over higher multipoles. We test the viability of the model and place approximate constraints on its parameters by using observational values of dipole, quadrupole, and octopole amplitudes of the asymmetry measured by a local-variance estimator. We find that a configuration of the model in which the CMB sphere does not intersect the domain wall during inflation provides a good fit to the data. We further derive analytic expressions for the corrections to the CMB temperature covariance matrix, or angular power spectra, which can be used in future statistical analysis of the model in spherical harmonic space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Fingerprints of anomalous primordial Universe on the abundance of large scale structures

We study the predictions of anomalous inflationary models on the abundance of structures in large scale structure observations. The anomalous features encoded in primordial curvature perturbation power spectrum are (a): localized feature in momentum space, (b): hemispherical asymmetry and (c): statistical anisotropies. We present a model-independent expression relating the number density of structures to the changes in the matter density variance. Models with localized feature can alleviate the tension between observations and numerical simulations of cold dark matter structures on galactic scales as a possible solution to the missing satellite problem. In models with hemispherical asymmetry we show that the abundance of structures becomes asymmetric depending on the direction of observation to sky. In addition, we study the effects of scale-dependent dipole amplitude on the abundance of structures. Using the quasars data and adopting the power-law scaling k{sup n{sub A}-1} for the amplitude of dipole we find the upper bound n{sub A} < 0.6 for the spectral index of the dipole asymmetry. In all cases there is a critical mass scale M{sub c} in which for M M{sub c}) the enhancement in variance induced from anomalous feature decreases (increases) the abundance of dark matter structures in Universe.

79 ASTRONOMY AND ASTROPHYSICS↗