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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Stability, Electronic and Optical Properties of M 4 M'X 4 (M = Ga or In, M' = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers

Three-dimensional cubic M 4 M'X 4 (M = Ga or In, M' = Si, Ge, or Sn, and X = S, Se, or Te) have been proposed as photovoltaic absorber materials. Here, we present density functional theory investigation of the stability, electronic and optical properties of M 4 M'X 4 . We find that M 4 M'X 4 exhibit unique electronic properties. M elements lose partially both the outmost s and p electrons, whereas M' elements only lose a small fraction of the valence electrons. As a result, the conduction band edges of M 4 M'X 4 consist of a large contribution from the M s orbitals, leading to rather small electron effective masses. The valence bands are derived from M, M', and X p orbitals. The band gap of this family can be tuned by selecting the combination of M and X elements. Among these semiconductors, In 4 GeS 4 , In 4 GeSe 4 , In 4 SnS 4 , and In 4 SnSe 4 are suitable for photovoltaic applications due to their stability and suitable band gaps. However, the inclusion of scarce In may hinder their large-scale applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanisms of the Cu(I)-Catalyzed Intermolecular Photocycloaddition Reaction Revealed by Optical and X-ray Transient Absorption Spectroscopies

The [2 + 2] photocycloaddition provides a simple, single-step route to cyclobutane moieties that would otherwise be disfavored or impossible due to ring strain and/or steric interactions. We have used a combination of optical and X-ray transient absorption spectroscopies to elucidate the mechanism of the Cu(I)-catalyzed intermolecular photocycloaddition reaction using norbornene and cyclohexene as model substrates. We find that for norbornene the reaction proceeds through an initial metal-to-ligand charge transfer (MLCT) state that persists for 18 ns before the metal returns to the monovalent oxidation state. The Cu K-edge spectrum continues to evolve until ~5 μs and then remains unchanged for the 50 μs duration of the measurement, reflecting product formation and ligand dissociation. We hypothesize that the MLCT transition and reverse electron transfer serve to sensitize the triplet excited state of one of the norbornene ligands, which then dimerizes with the other to give the product. For the case of cyclohexene, however, we do not observe a charge transfer state following photoexcitation and instead find evidence for an increase in the metal–ligand bond strength that persists for several ns before product formation occurs. This is consistent with a mechanism in which ligand photoisomerization is the initial step, which was first proposed by Salomon and Kochi in 1974 to explain the stereoselectivity of the reaction. Furthermore, our investigation reveals how this photocatalytic reaction may be directed along strikingly disparate trajectories by only very minor changes to the structure of the substrate.

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

Designing Glass and Crystalline Phases of Metal–Bis(acetamide) Networks to Promote High Optical Contrast

Owing to their high tunability and predictable structures, metal–organic materials offer a powerful platform to study glass formation and crystallization processes and to design glasses with unique properties. In this work, we report a novel series of glass-forming metal–ethylenebis(acetamide) networks that undergo reversible glass and crystallization transitions below 200 °C. The glass-transition temperatures, crystallization kinetics, and glass stability of these materials are readily tunable, either by synthetic modification or by liquid-phase blending, to form binary glasses. Pair distribution function (PDF) analysis reveals extended structural correlations in both single and binary metal–bis(acetamide) glasses and highlights the important role of metal–metal correlations during structural evolution across glass–crystal transitions. Notably, the glass and crystalline phases of a Co–ethylenebis(acetamide) binary network feature a large reflectivity contrast ratio of 4.8 that results from changes in the local coordination environment around Co centers. These results provide new insights into glass–crystal transitions in metal–organic materials and have exciting implications for optical switching, rewritable data storage, and functional glass ceramics.

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

Quantum optics. Gravity meets quantum physics

Albert Einstein’s general theory of relativity is a classical formulation but a quantum mechanical description of gravitational forces is needed, not only to investigate the coupling of classical and quantum systems but simply to give a more complete description of our physical surroundings. In this issue of Nature Photonics, Wen-Te Liao and Sven Ahrens reveal a link between quantum and gravitational physics. They propose that in the quantum-optical effect of superradiance, the world line of electromagnetic radiation is changed by the presence of a gravitational field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Electron cascades in sensors for optical detection of ionizing radiation

A new class of high-speed detectors, called RadOptic detectors, measures ionizing radiation incident on a transparent semiconductor by sensing changes in the refractive index with an optical probe beam. We describe the role of radiation-initiated electron cascades in setting the sensitivity and the spatial and temporal resolution of RadOptic detectors. We model electron cascades with both analytical and Monte Carlo computational methods. We find that the timescale for the development of an electron cascade is less than of order 100 fs and is not expected to affect the time response of a detector. The characteristic size of the electron cloud is typically less than 2 μm, enabling high spatial resolution in imaging systems. The electron-hole pair density created by single x-rays is much smaller than the saturation density and, therefore, single events should not saturate the detector.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Combined x-ray scattering, radiography, and velocity interferometry/streaked optical pyrometry measurements of warm dense carbon using a novel technique of shock-and-release

This work focused on a new application of the shock-and-release technique for equation of state (EOS) measurements. Warm dense matter states at near normal solid density and at temperatures close to 10 eV in diamond and graphite samples were created using a deep release from a laser-driven shock at the OMEGA laser facility. Independent temperature, density, and pressure measurements that do not depend on any theoretical models or simulations were obtained using imaging x-ray Thomson scattering, radiography, velocity interferometry, and streaked optical pyrometry. The experimental results were reproduced by the 2-D FLASH radiation hydrodynamics simulations finding a good agreement. The final EOS measurement was then compared with widely used SESAME EOS models as well as quantum molecular dynamics simulation results for carbon, which were very consistent with the experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Homogeneous and inhomogeneous sources of optical transition broadening in room temperature CdSe/ZnS nanocrystal quantum dots

We perform photoluminescence excitation measurements on individual CdSe/ZnS nanocrystal quantum dots (NCQDs) at room temperature to study optical transition energies and broadening. The observed features in the spectra are identified and compared to calculated transition energies using an effective mass model. The observed broadening is attributed to phonon broadening, spectral diffusion, and size and shape inhomogeneity. The former two contribute to the broadening transitions in individual QDs, while the latter contributes to the QD-to-QD variation. We find that phonon broadening is often not the dominant contribution to transition line widths, even at room temperature, and that broadening does not necessarily increase with transition energy. This may be explained by differing magnitude of spectral diffusion for different quantum-confined states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Determination of lateral size distribution of type-II ZnTe/ZnSe stacked submonolayer quantum dots via spectral analysis of optical signature of the Aharanov-Bohm excitons

For submonolayer quantum dot (QD) based photonic devices, size and density of QDs are critical parameters, the probing of which requires indirect methods. We report the determination of lateral size distribution of type-II ZnTe/ZnSe stacked submonolayer QDs, based on spectral analysis of the optical signature of Aharanov-Bohm (AB) excitons, complemented by photoluminescence studies, secondary-ion mass spectroscopy, and numerical calculations. Numerical calculations are employed to determine the AB transition magnetic field as a function of the type-II QD radius. The study of four samples grown with different tellurium fluxes shows that the lateral size of QDs increases by just 50%, even though tellurium concentration increases 25-fold. Detailed spectral analysis of the emission of the AB exciton shows that the QD radii take on only certain values due to vertical correlation and the stacked nature of the QDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical phase conjugation by four-wave mixing in Nd:YAG laser oscillator for optical energy transfer to a remote target

A self-starting phase conjugator was designed for optical energy transfer to a remote target. Saturable-gain four-wave mixing in a laser resonator was achieved using a flash-lamp pumped Nd:YAG crystal and phase-conjugate light (PCL) generation were verified. Wavefront correction experimentation revealed that beam wander caused by air turbulence is compensated. Tracking capability was demonstrated in the range of 9 mrad with tracking accuracy of ±0.04 mrad. The maximum field of view was measured to be 4.7°. Dependence of phase-conjugate light energy on reference light energy was investigated. The maximum output of 320 mJ was obtained. The temporal behavior of PCL is discussed based on the four-wave mixing mechanism. Unlike a conventional loop resonator type phase conjugator, this system is applicable for wireless energy transfer to a remote target.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Comments on the optical lineshape function: Application to transient hole-burned spectra of bacterial reaction centers

The vibrational spectral density is an important physical parameter needed to describe both linear and non-linear spectra of multi-chromophore systems such as photosynthetic complexes. Low-temperature techniques such as hole burning (HB) and fluorescence line narrowing are commonly used to extract the spectral density for a given electronic transition from experimental data. We report here that the lineshape function formula reported by Hayes et al. [J. Phys. Chem. 98, 7337 (1994)] in the mean-phonon approximation and frequently applied to analyzing HB data contains inconsistencies in notation, leading to essentially incorrect expressions in cases of moderate and strong electron-phonon (el-ph) coupling strengths. A corrected lineshape function L(ω) is given that retains the computational and intuitive advantages of the expression of Hayes et al. [J. Phys. Chem. 98, 7337 (1994)]. Although the corrected lineshape function could be used in modeling studies of various optical spectra, we suggest that it is better to calculate the lineshape function numerically, without introducing the mean-phonon approximation. New theoretical fits of the P870 and P960 absorption bands and frequency-dependent resonant HB spectra of Rb. sphaeroides and Rps. viridis reaction centers are provided as examples to demonstrate the importance of correct lineshape expressions. Comparison with the previously determined el-ph coupling parameters [Johnson et al., J. Phys. Chem. 94, 5849 (1990); Lyle et al., ibid. 97, 6924 (1993); Reddy et al., ibid. 97, 6934 (1993)] is also provided. The new fits lead to modified el-ph coupling strengths and different frequencies of the special pair marker mode, ω{sub sp}, for Rb. sphaeroides that could be used in the future for more advanced calculations of absorption and HB spectra obtained for various bacterial reaction centers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optical control of electron phase space in plasma accelerators with incoherently stacked laser pulses

It is demonstrated that synthesizing an ultrahigh-bandwidth, negatively chirped laser pulse by incoherently stacking pulses of different wavelengths makes it possible to optimize the process of electron self-injection in a dense, highly dispersive plasma (n{sub 0}∼10{sup 19} cm{sup −3}). Avoiding transformation of the driving pulse into a relativistic optical shock maintains a quasi-monoenergetic electron spectrum through electron dephasing and boosts electron energy far beyond the limits suggested by existing scaling laws. In addition, evolution of the accelerating bucket in a plasma channel is shown to produce a background-free, tunable train of femtosecond-duration, 35–100 kA, time-synchronized quasi-monoenergetic electron bunches. The combination of the negative chirp and the channel permits acceleration of electrons beyond 1 GeV in a 3 mm plasma with 1.4 J of laser pulse energy, thus offering the opportunity of high-repetition-rate operation at manageable average laser power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green’s function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel’s widely used time-dependent density functional theory benchmark set [Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory.

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

Optical nonlinearities and ultrafast all-optical switching of m-plane GaN in the near-infrared

We reported a systematic investigation on the three-photon absorption (3PA) spectra and wavelength dispersion of Kerr refraction of bulk m-plane GaN crystal with both polarization E⊥c and E//c by femtosecond Z-scan technique in the near-infrared region from 760 to 1030 nm. Both 3PA spectra and Kerr refraction dispersion were in good agreement with two-band models. The calculated nonlinear figure of merit and measured ultrafast nonlinear refraction dynamics via femtosecond pump-probe with phase object method revealed that m-plane GaN would be a promising candidate for ultrafast all-optical switching and autocorrelation applications at telecommunication wavelengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interpenetration and deflection phenomena in collisions between supersonic, magnetized, tungsten plasma flows diagnosed using high resolution optical Thomson scattering

An optical Thomson scattering diagnostic has been used to investigate collisions between supersonic, magnetized plasma flows, in particular the transition from collisionless to collisional interaction dynamics. These flows were produced using tungsten wire array z-pinches, driven by the 1.4 MA 240 ns Magpie generator at Imperial College London. Measurements of the collective-mode Thomson scattering ion-feature clearly indicate that the ablation flows are interpenetrating at 100 ns (after current start), and this interpenetration continues until at least 140 ns. The Thomson spectrum at 150 ns shows a clear change in the dynamics of the stream interactions, transitioning towards a collisional, shock-like interaction of the streams near the axis. The Thomson scattering data also provide indirect evidence of the presence of a significant toroidal magnetic field embedded in the “precursor” plasma near the axis of the array over the period 100–140 ns; these observations are in agreement with previous measurements [Swadling et al., Phys. Rev. Lett. 113, 035003 (2014)]. The Thomson scattering measurements at 150 ns suggest that this magnetic field must collapse at around the time the dense precursor column begins to form.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗