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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Conical intersection seam and bound resonances embedded in continuum observed in the photodissociation of thioanisole-d{sub 3}

Herein, the multi-dimensional nature of the conical intersection seam has been experimentally revealed in the photodissociation reaction of thioanisole-d{sub 3} (C{sub 6}H{sub 5}SCD{sub 3}) excited on S{sub 1}, giving C{sub 6}H{sub 5}S·(A{sup ~} or X{sup ~}) +·CD{sub 3} products. The translational energy distribution of the nascent·CD{sub 3} fragment, reflecting the relative yields of the C{sub 6}H{sub 5}S·(A{sup ~}) and C{sub 6}H{sub 5}S·(X{sup ~}) products, was measured at each S{sub 1} vibronic band using the velocity map ion imaging technique. Direct access of the reactant flux to the conical intersection seam leads to the increase of the nonadiabatic transition probability resulting in sharp resonances in the X{sup ~}/A{sup ~}C{sub 6}H{sub 5}S·product branching ratio at several distinct S{sub 1} vibronic bands. The nature of the S{sub 1} vibronic bands associated with such dynamic resonances was clarified by the mass-analyzed threshold ionization spectroscopy. The bound state embedded in continuum generated by the conical intersection is observed as a distinct dynamic resonance, revealing the nature of the nuclear motion responsible for the nonadiabatic coupling of two potential energy surfaces at the conical intersection. The multi-dimensional facets of the conical intersection seam in terms of its detailed structure and dynamic role are discussed with the aid of theoretical calculations.

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

Mode switching in a multi-wavelength distributed feedback quantum cascade laser using an external micro-cavity

We demonstrate a multi-wavelength distributed feedback (DFB) quantum cascade laser (QCL) operating in a lensless external micro-cavity and achieve switchable single-mode emission at three distinct wavelengths selected by the DFB grating, each with a side-mode suppression ratio larger than 30 dB. Discrete wavelength tuning is achieved by modulating the feedback experienced by each mode of the multi-wavelength DFB QCL, resulting from a variation of the external cavity length. This method also provides a post-fabrication control of the lasing modes to correct for fabrication inhomogeneities, in particular, related to the cleaved facets position.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the S N 2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the S N 2 reaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Measurement of bandgap energies in low-k organosilicates

In this work, experimental measurements of the electronic band gap of low-k organosilicate dielectrics will be presented and discussed. The measurement of bandgap energies of organosilicates will be made by examining the onset of inelastic energy loss in core-level atomic spectra using X-ray photoelectron spectroscopy. This energy serves as a reference point from which many other facets of the material can be understood, such as the location and presence of defect states in the bulk or at the interface. A comparison with other measurement techniques reported in the literature is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Design for high-power, single-lobe, grating-surface-emitting quantum cascade lasers enabled by plasmon-enhanced absorption of antisymmetric modes

Resonant coupling of the transverse-magnetic polarized (guided) optical mode of a quantum-cascade laser (QCL) to the antisymmetric surface-plasmon modes of 2nd-order distributed-feedback (DFB) metal/semiconductor gratings results in strong antisymmetric-mode absorption. In turn, lasing in the symmetric mode, that is, surface emission in a single-lobe far-field beam pattern, is strongly favored over controllable ranges in grating duty cycle and tooth height. By using core-region characteristics of a published 4.6 μm-emitting QCL, grating-coupled surface-emitting (SE) QCLs are analyzed and optimized for highly efficient single-lobe operation. For infinite-length devices, it is found that when the antisymmetric mode is resonantly absorbed, the symmetric mode has negligible absorption loss (∼0.1 cm{sup −1}) while still being efficiently outcoupled, through the substrate, by the DFB grating. For finite-length devices, 2nd-order distributed Bragg reflector (DBR) gratings are used on both sides of the DFB grating to prevent uncontrolled reflections from cleaved facets. Equations for the threshold-current density and the differential quantum efficiency of SE DFB/DBR QCLs are derived. For 7 mm-long, 8.0 μm-wide, 4.6 μm-emitting devices, with an Ag/InP grating of ∼39% duty cycle, and ∼0.22 μm tooth height, threshold currents as low as 0.45 A are projected. Based on experimentally obtained internal efficiency values from high-performance QCLs, slope efficiencies as high as 3.4 W/A are projected; thus, offering a solution for watt-range, single-lobe CW operation from SE, mid-infrared QCLs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Direct atomic-scale observation of layer-by-layer oxide growth during magnesium oxidation

The atomic-scale oxide growth dynamics are directly revealed by in situ high resolution transmission electron microscopy during the oxidation of Mg surface. The oxidation process is characterized by the layer-by-layer growth of magnesium oxide (MgO) nanocrystal via the adatom process. Consistently, the nucleated MgO crystals exhibit faceted surface morphology as enclosed by (200) lattice planes. It is believed that the relatively lower surface energies of (200) lattice planes should play important roles, governing the growth mechanism. These results facilitate the understanding of the nanoscale oxide growth mechanism that will have an important impact on the development of magnesium or magnesium alloys with improved resistance to oxidation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modulation of physical and photocatalytic properties of (Cr, N) codoped TiO{sub 2} nanorods using soft solution processing

Facile polymerized complex reactions together with a hydrothermal reaction were implemented to make single crystalline TiO{sub 2} nanorods for the first time. Chromium (Cr) and nitrogen (N{sub 2}) co-doping was performed to tailor the physical properties. Transmission electron microscopy and x-ray diffraction study illustrated that highly reactive facets of (101), (111), and (001) dominated rutile TiO{sub 2} nanorods. A growth model, based on formation of complex species, was proposed to elucidate effectiveness of the soft solution processing in making TiO{sub 2} nanorods. X-ray photoelectron spectroscopy analysis and consideration of fundamentals of charge neutrality showed N{sub 2} doping could inhibit formation of Cr{sup 6+} and oxygen vacancies (V{sub O}{sup 2+}). An investigation of the photocatalytic properties exhibited high efficiency of photodegradation of methylene blue in 15 min under pH = 10, using a nanocomposite of (7% Cr, 0.0021% N) codoped and 3% Cr doped TiO{sub 2} nanorods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Time-resolved photoluminescence properties of semiconductor quantum dot superlattices of different microcrystal shapes

We report time-resolved photoluminescence properties on semiconductor quantum dot (QD) superlattices (SLs) using PL lifetime imaging microscopy at a single particle level. PL lifetime imaging technique clearly reveals that different shaped QD SL microcrystals have different time-resolved PL characteristics. The faceted SL microcrystals consisted of well-organized QDs showed faster recombination rates than those of the spherical microparticles including randomly organized QDs, which can be explained by the different degree of energetic couplings among component QDs due to different packing fraction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Stacking faults and interface roughening in semipolar (202{sup ¯}1{sup ¯}) single InGaN quantum wells for long wavelength emission

The microstructure of InGaN single quantum wells (QWs) grown in semipolar (202{sup ¯}1{sup ¯}) orientation on GaN substrates was studied by transmission electron microscopy. Stress relaxation in the lattice mismatch In{sub x}Ga{sub 1−x}N layer was realized by forming partial misfit dislocations associated with basal plane stacking faults (BPSFs). For given composition x = 0.24, BPSFs formation was observed when the QW thickness exceeded 4 nm. The high density of partial threading dislocations that bound the BPSFs is detrimental to light-emitting device performance. Interface roughening (faceting) was observed for both upper and lower QW interfaces (more pronounced for upper interface) and was found to increase with the thickness of the QW. BPSFs had a tendency to nucleate at roughened interface valleys.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Direct observation of electron emission from the grain boundaries of chemical vapour deposition diamond films by tunneling atomic force microscopy

The emission of electrons from diamond in vacuum occurs readily as a result of the negative electron affinity of the hydrogenated surface due to features with nanoscale dimensions, which can concentrate electric fields high enough to induce electron emission from them. Electrons can be emitted as a result of an applied electric field (field emission) with possible uses in displays or cold-cathode devices. Alternatively, electrons can be emitted simply by heating the diamond in vacuum to temperatures as low as 350 °C (thermionic emission), and this may find applications in solar energy generation or energy harvesting devices. Electron emission studies usually use doped polycrystalline diamond films deposited onto Si or metallic substrates by chemical vapor deposition, and these films have a rough, faceted morphology on the micron or nanometer scale. Electron emission is often improved by patterning the diamond surface into sharp points or needles, the idea being that the field lines concentrate at the points lowering the barrier for electron emission. However, there is little direct evidence that electrons are emitted from these sharp tips. The few reports in the literature that have studied the emission sites suggested that emission came from the grain boundaries and not the protruding regions. We now present direct observation of the emission sites over a large area of polycrystalline diamond using tunneling atomic force microscopy. We confirm that the emission current comes mostly from the grain boundaries, which is consistent with a model for emission in which the non-diamond phase is the source of electrons with a threshold that is determined by the surrounding hydrogenated diamond surface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Comparison of dynamic properties of ground- and excited-state emission in p-doped InAs/GaAs quantum-dot lasers

The dynamic properties of ground- and excited-state emission in InAs/GaAs quantum-dot lasers operating close to 1.31 μm are studied systematically. Under low bias conditions, such devices emit on the ground state, and switch to emission from the excited state under large drive currents. Modification of one facet reflectivity by deposition of a dichroic mirror yields emission at one of the two quantum-dot states under all bias conditions and enables to properly compare the dynamic properties of lasing from the two different initial states. The larger differential gain of the excited state, which follows from its larger degeneracy, as well as its somewhat smaller nonlinear gain compression results in largely improved modulation capabilities. We demonstrate maximum small-signal bandwidths of 10.51 GHz and 16.25 GHz for the ground and excited state, respectively, and correspondingly, large-signal digital modulation capabilities of 15 Gb/s and 22.5 Gb/s. For the excited state, the maximum error-free bit rate is 25 Gb/s.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High power operation of a nitrogen doped, vanadium compensated, 6H-SiC extrinsic photoconductive switch

We report the high power operation of nitrogen doped, vanadium compensated, 6H-SiC, extrinsic photoconductive switches with improved vanadium and nitrogen dopant density. Photoconductive switching tests are performed on 1 mm thick, m-plane, switch substrates at switch voltage and currents up to 17 kV and 1.5 kA, respectively. Sub-ohm minimum switch on resistance is achieved for peak optical intensities ≥35 MW/cm{sup 2} at 532 nm applied to the switch facet. A reduction of greater than nine orders of magnitude is observed in switch material resistivity between dark and illuminated states.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Alkyl chain length-dependent surface reaction of dodecahydro-N-alkylcarbazoles on Pt model catalysts

The concept of liquid organic hydrogen carriers (LOHC) holds the potential for large scale chemical storage of hydrogen at ambient conditions. Herein, we compare the dehydrogenation and decomposition of three alkylated carbazole-based LOHCs, dodecahydro-N-ethylcarbazole (H{sub 12}-NEC), dodecahydro-N-propylcarbazole (H{sub 12}-NPC), and dodecahydro-N-butylcarbazole (H{sub 12}-NBC), on Pt(111) and on Al{sub 2}O{sub 3}-supported Pt nanoparticles. We follow the thermal evolution of these systems quantitatively by in situ high-resolution X-ray photoelectron spectroscopy. We show that on Pt(111) the relevant reaction steps are not affected by the different alkyl substituents: for all LOHCs, stepwise dehydrogenation to NEC, NPC, and NBC is followed by cleavage of the C–N bond of the alkyl chain starting at 380–390 K. On Pt/Al{sub 2}O{sub 3}, we discern dealkylation on defect sites already at 350 K, and on ordered, (111)-like facets at 390 K. The dealkylation process at the defects is most pronounced for NEC and least pronounced for NBC.

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

In situ study on the effect of thermomigration on intermetallic compounds growth in liquid-solid interfacial reaction

Synchrotron radiation real-time imaging technology was carried out in situ to observe and characterize the effect of thermomigration on the growth behavior of interfacial intermetallic compounds (IMCs) in Cu/Sn/Cu solder joint during soldering. The thermomigration resulted in asymmetrical formation and growth of the interfacial IMCs. Cu{sub 6}Sn{sub 5} and Cu{sub 3}Sn IMCs formed at the cold end and grew rapidly during the whole soldering process. However, only Cu{sub 6}Sn{sub 5} IMC formed at the hot end and remained relatively thin until solidification. The IMCs at the cold end were nearly seven times thicker than that at the hot end after solidification. The Cu dissolution at the cold end was significantly restrained, while that at the hot end was promoted, which supplied Cu atoms to diffuse toward the cold end under thermomigration to feed the rapid IMC growth. Moreover, the thermomigration also caused asymmetrical morphology of the interfacial IMCs at the cooling stage, i.e., the Cu{sub 6}Sn{sub 5} IMC at the cold end transformed into facet structure, while that at the hot end remained scallop-type. The asymmetrical growth behavior of the interfacial IMCs was analyzed from the view point of kinetics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface diffusion driven morphological instability in free-standing nickel nanorod arrays

Metallic nanostructures are thermodynamically unstable due to the excess of energy of large numbers of surface atoms. Morphological instability, such as Rayleigh breakup, sintering, and coalescence, can be observed at a temperature much lower than the bulk melting point of the metal. We study the morphological and crystalline evolution of well-aligned free-standing nickel nanorod arrays at elevated temperatures up to 600 °C. The as-deposited nickel nanorods are faceted with sharp nanotips, which are deformed at annealing temperatures higher than 400 °C due to strong surface diffusion. A mud-crack like pattern is formed in the samples annealed above 400 °C, leading to the generation of interconnected porous structure. Meanwhile, the X-ray diffraction reveals the recrystallization of nickel nanocrystals when annealed from 300 to 600 °C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Influence of composition and substrate miscut on the evolution of (105)-terminated in-plane Si{sub 1−x}Ge{sub x} quantum wires on Si(001)

Isolated in-plane wires on Si(001) are promising nanostructures for quantum transport applications. They can be fabricated in a catalyst-free process by thermal annealing of self-organized Si{sub 1−x}Ge{sub x} hut clusters. Here, we report on the influence of composition and small substrate miscuts on the unilateral wire growth during annealing at 570 °C. The addition of up to 20% of Si mainly affects the growth kinetics in the presence of energetically favorable sinks for diffusing Ge atoms, but does not significantly change the wire base width. For the investigated substrate miscuts of <0.12°, we find geometry-induced wire tapering, but no strong influence on the wire lengths. Miscuts <0.02° lead to almost perfect quantum wires terminated by virtually step-free (105) and (001) facets over lengths of several 100 nm. Generally, the investigated Si{sub 1−x}Ge{sub x} wires are metastable: Annealing at ≥600 °C under otherwise identical conditions leads to the well-known coexistence of Si{sub 1−x}Ge{sub x} pyramids and domes.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Over 50% reduction in the formation energy of Co-based Heusler alloy films by two-dimensional crystallisation

Crystalline formation of high magnetic-moment thin films through low-temperature annealing processes compatible with current semiconductor technologies is crucial for the development of next generation devices, which can utilise the spin degree of freedom. Utilising in-situ aberration corrected electron microscopy, we report a 235 °C crystallisation process for a Co-based ternary Heusler-alloy film whose initial nucleation is initiated by as few as 27 unit cells. The crystallisation occurs preferentially in the 〈111〉 crystalline directions via a two-dimensional (2D) layer-by-layer growth mode; resulting in grains with [110] surface normal and [111] plane facets. This growth process was found to reduce the crystallisation energy by more than 50% when compared to bulk samples whilst still leading to the growth of highly ordered grains expected to give a high degree of spin-polarisation. Our findings suggest that the 2D layer-by-layer growth minimises the crystallisation energy allowing for the possible implementation of highly spin-polarised alloy films into current chip and memory technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Technical overview of the millimeter-wave imaging reflectometer on the DIII-D tokamak (invited)

The two-dimensional mm-wave imaging reflectometer (MIR) on DIII-D is a multi-faceted device for diagnosing electron density fluctuations in fusion plasmas. Its multi-channel, multi-frequency capabilities and high sensitivity permit visualization and quantitative diagnosis of density perturbations, including correlation length, wavenumber, mode propagation velocity, and dispersion. The two-dimensional capabilities of MIR are made possible with 12 vertically separated sightlines and four-frequency operation (corresponding to four radial channels). The 48-channel DIII-D MIR system has a tunable source that can be stepped in 500 μs increments over a range of 56 to 74 GHz. An innovative optical design keeps both on-axis and off-axis channels focused at the cutoff surface, permitting imaging over an extended poloidal region. The integrity of the MIR optical design is confirmed by comparing Gaussian beam calculations to laboratory measurements of the transmitter beam pattern and receiver antenna patterns. Measurements are presented during the density ramp of a plasma discharge to demonstrate unfocused and focused MIR signals.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗