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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 901 records · Page 50
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DOE OSTI2015

Epitaxial growth of high quality WO 3 thin films

We have grown epitaxial WO 3 films on various single-crystal substrates using radio-frequency (RF) magnetron sputtering. While pronounced surface roughness is observed in films grown on LaSrAlO 4 substrates, films grown on YAlO 3 substrates show atomically flat surfaces, as demonstrated by atomic force microscopy (AFM) and X-ray diffraction (XRD) measurements. The crystalline structure has been confirmed to be monoclinic by symmetric and skew-symmetric XRD. Furthermore, the dependence of the growth modes and the surface morphology on the lattice mismatch is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quasi-two-dimensional electron gas at the interface of γ-Al{sub 2}O{sub 3}/SrTiO{sub 3} heterostructures grown by atomic layer deposition

We report the formation of a quasi-two-dimensional electron gas (2-DEG) at the interface of γ-Al{sub 2}O{sub 3}/TiO{sub 2}-terminated SrTiO{sub 3} (STO) grown by atomic layer deposition (ALD). The ALD growth of Al{sub 2}O{sub 3} on STO(001) single crystal substrates was performed at temperatures in the range of 200–345 °C. Trimethylaluminum and water were used as co-reactants. In situ reflection high energy electron diffraction, ex situ x-ray diffraction, and ex situ cross-sectional transmission electron microscopy were used to determine the crystallinity of the Al{sub 2}O{sub 3} films. As-deposited Al{sub 2}O{sub 3} films grown above 300 °C were crystalline with the γ-Al{sub 2}O{sub 3} phase. In situ x-ray photoelectron spectroscopy was used to characterize the Al{sub 2}O{sub 3}/STO interface, indicating that a Ti{sup 3+} feature in the Ti 2p spectrum of STO was formed after 2–3 ALD cycles of Al{sub 2}O{sub 3} at 345 °C and even after the exposure to trimethylaluminum alone at 300 and 345 °C. The interface quasi-2-DEG is metallic and exhibits mobility values of ∼4 and 3000 cm{sup 2} V{sup −1} s{sup −1} at room temperature and 15 K, respectively. The interfacial conductivity depended on the thickness of the Al{sub 2}O{sub 3} layer. The Ti{sup 3+} signal originated from the near-interfacial region and vanished after annealing in an oxygen environment.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

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

Excitation of plasmons in Ag/Fe/W structure by spin-polarized electrons

Using Spin-polarized Electron-Energy Loss Spectroscopy (SPEELS), the plasmon excitations were probed in a few atomic layers thick Ag film deposited on an Fe layer or on a single crystal of W(110). The measurements were performed at two specular geometries with either a 25° or 72° angle of incidence. On a clean Fe layer (10 atomic layers thick), Stoner excitation asymmetry was observed, as expected. Deposition of a silver film on top of the Fe layer dramatically changed the asymmetry of the SPEELS spectra. The spin-effect depends on the kinematics of the scattering: angles of incidence and detection. The spin-dependence of the plasmon excitations in the silver film on the W(110) surface and on the ferromagnetic Fe film is suggested to arise from the spin-active Ag/W or Ag/Fe interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Semimetal-semiconductor transition and giant linear magnetoresistances in three-dimensional Dirac semimetal Bi{sub 0.96}Sb{sub 0.04} single crystals

Three-dimensional (3D) Dirac semimetals are new quantum materials and can be viewed as 3D analogues of graphene. Many fascinating electronic properties have been proposed and realized in 3D Dirac semimetals, which demonstrate their potential applications in next generation quantum devices. Bismuth-antimony Bi{sub 1−x}Sb{sub x} can be tuned from a topological insulator to a band insulator through a quantum critical point at x ≈ 4%, where 3D Dirac fermions appear. Here, we report on a magnetotransport study of Bi{sub 1−x}Sb{sub x} at such a quantum critical point. An unusual magnetic-field induced semimetal-semiconductor phase transition was observed in the Bi{sub 0.96}Sb{sub 0.04} single crystals. In a magnetic field of 8 T, Bi{sub 0.96}Sb{sub 0.04} single crystals show giant magnetoresistances of up to 6000% at low-temperature, 5 K, and 300% at room-temperature, 300 K. The observed magnetoresistances keep linear down to approximate zero-field when the temperature is below 200 K. Our experimental results are not only interesting for the fundamental physics of 3D Dirac semimetals but also for potential applications of 3D Dirac semimetals in magnetoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nitrogen termination of single crystal (100) diamond surface by radio frequency N{sub 2} plasma process: An in-situ x-ray photoemission spectroscopy and secondary electron emission studies

In this letter, we report the electronic and chemical properties of nitrogen terminated (N-terminated) single crystal (100) diamond surface, which is a promising candidate for shallow NV{sup −} centers. N-termination is realized by an indirect RF nitrogen plasma process without inducing a large density of surface defects. Thermal stability and electronic property of N-terminated diamond surface are systematically investigated under well-controlled conditions by in-situ x-ray photoelectron spectroscopy and secondary electron emission. An increase in the low energy cut-off of the secondary electron energy distribution curve (EDC), with respect to a bare diamond surface, indicates a positive electron affinity of the N-terminated diamond. Exposure to atomic hydrogen results in reorganization of N-terminated diamond to H-terminated diamond, which exhibited a negative electron affinity surface. The change in intensity and spectral features of the secondary electron EDC of the N-terminated diamond is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Excitons and Davydov splitting in sexithiophene from first-principles many-body Green’s function theory

Organic semiconductors have promising and broad applications in optoelectronics. Understanding their electronic excited states is important to help us control their spectroscopic properties and performance of devices. There have been a large amount of experimental investigations on spectroscopies of organic semiconductors, but theoretical calculation from first principles on this respect is still limited. Here, we use density functional theory (DFT) and many-body Green’s function theory, which includes the GW method and Bethe-Salpeter equation, to study the electronic excited-state properties and spectroscopies of one prototypical organic semiconductor, sexithiophene. The exciton energies of sexithiophene in both the gas and bulk crystalline phases are very sensitive to the exchange-correlation functionals used in DFT for ground-state structure relaxation. We investigated the influence of dynamical screening in the electron-hole interaction on exciton energies, which is found to be very pronounced for triplet excitons and has to be taken into account in first principles calculations. In the sexithiophene single crystal, the energy of the lowest triplet exciton is close to half the energy of the lowest singlet one. While lower-energy singlet and triplet excitons are intramolecular Frenkel excitons, higher-energy excitons are of intermolecular charge-transfer type. The calculated optical absorption spectra and Davydov splitting are in good agreement with experiments.

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

Possible atomic structures responsible for the sub-bandgap absorption of chalcogen-hyperdoped silicon

Single-crystal silicon was hyperdoped with sulfur, selenium, and tellurium using ion implantation and nanosecond laser melting. The hyperdoping of such chalcogen elements led to strong and wide sub-bandgap light absorption. Annealing the hyperdoped silicon, even at low temperatures (such as 200–400 °C), led to attenuation of the sub-bandgap absorption. To explain the attenuation process, we modeled it as chemical decomposition reaction from an optically absorbing structure to a non-absorbing structure. Attenuation of the experimental absorption coefficient was fit using the Arrhenius equation. From the fitted data, we extracted the reaction activation energies of S-, Se-, and T-hyperdoped silicon as 0.338 ± 0.029 eV, 0.471 ± 0.040 eV, and 0.357 ± 0.028 eV, respectively. We discuss these activation energies in terms of the bond energies of chalcogen–Si metastable bonds, and suggest that several high-energy interstitial sites, rather than substitutional sites, are candidates for the atomic structures that are responsible for the strong sub-bandgap absorption of chalcogen hyperdoped silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nanoselective area growth and characterization of dislocation-free InGaN nanopyramids on AlN buffered Si(111) templates

We report the metal organic chemical vapor deposition growth of dislocation-free 100 nm thick hexagonal InGaN nanopyramid arrays with up to 33% of indium content by nano-selective area growth on patterned AlN/Si (111) substrates. InGaN grown on SiO{sub 2} patterned templates exhibit high selectivity. Their single crystal structure is confirmed by scanning transmission electron microscope combined with an energy dispersive X-ray analysis, which also reveals the absence of threading dislocations in the InGaN nanopyramids due to elastic strain relaxation mechanisms. Cathodoluminescence measurements on a single InGaN nanopyramid clearly show an improvement of the optical properties when compared to planar InGaN grown under the same conditions. The good structural, morphological, and optical quality of the InGaN nanostructures grown on AlN/Si indicates that the nano-selective area growth technology is attractive for the realization of site-controlled indium-rich InGaN nanostructure-based devices and can also be transferred to other highly mismatched substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synthesis, crystal structure and antioxidant evaluation of C-4-acetamidophenylcalix[4]pyrogallolarene

C-4-acetamidophenylcalix[4]pyrogallolarene was synthesized by an acid catalyzed condensation reaction of pyrogallol with 4-acetamidobenzaldehyde. The compound was characterized by IR, {sup 1}H and {sup 13}C NMR spectroscopy. Single crystal X-ray analysis revealed that the molecule crystallized in a triclinic system with space group Pī and the unit cell dimensions a= 12.2948(16) Å, b= 13.4423(17) Å, c= 13.5906(18) Å, α =107.549(4)°, β =102.034(4)°, γ =90.535(4)°, Z= 1 and V= 2088.2(5) Å{sup 3}. The macrocyclic calix adopts a chair (C{sub 2h}) conformation and the molecule is associated with eight DMSO molecules of crystallization. Antioxidant test by DPPH method showed that the compound exhibits good antioxidant activity of about 72%.

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

Collapse of the low temperature insulating state in Cr-doped V{sub 2}O{sub 3} thin films

We have grown epitaxial Cr-doped V{sub 2}O{sub 3} thin films with Cr concentrations between 0% and 20% on (0001)-Al{sub 2}O{sub 3} by oxygen-assisted molecular beam epitaxy. For the highly doped samples (>3%), a regular and monotonous increase of the resistance with decreasing temperature is measured. Strikingly, in the low doping samples (between 1% and 3%), a collapse of the insulating state is observed with a reduction of the low temperature resistivity by up to 5 orders of magnitude. A vacuum annealing at high temperature of the films recovers the low temperature insulating state for doping levels below 3% and increases the room temperature resistivity towards the values of Cr-doped V{sub 2}O{sub 3} single crystals. It is well-know that oxygen excess stabilizes a metallic state in V{sub 2}O{sub 3} single crystals. Hence, we propose that Cr doping promotes oxygen excess in our films during deposition, leading to the collapse of the low temperature insulating state at low Cr concentrations. These results suggest that slightly Cr-doped V{sub 2}O{sub 3} films can be interesting candidates for field effect devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optical activity and defect/dopant evolution in ZnO implanted with Er

The effects of annealing on the optical properties and defect/dopant evolution in wurtzite (0001) ZnO single crystals implanted with Er ions are studied using a combination of Rutherford backscattering/channeling spectrometry and photoluminescence measurements. The results suggest a lattice recovery behavior dependent on ion dose and involving formation/evolution of an anomalous multipeak defect distribution, thermal stability of optically active Er complexes, and Er outdiffusion. An intermediate defect band occurring between the surface and ion-induced defects in the bulk is stable up to 900 °C and has a photoluminescence signature around 420 nm well corresponding to Zn interstitials. The optical activity of the Er atoms reaches a maximum after annealing at 700 °C but is not directly associated to the ideal Zn site configuration, since the Er substitutional fraction is maximal already in the as-implanted state. In its turn, annealing at temperatures above 700 °C leads to dissociation of the optically active Er complexes with subsequent outdiffusion of Er accompanied by the efficient lattice recovery.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Epitaxial ferromagnetic Fe{sub 3}Si on GaAs(111)A with atomically smooth surface and interface

Single crystal ferromagnetic Fe{sub 3}Si(111) films were grown epitaxially on GaAs(111)A by molecular beam epitaxy. These hetero-structures possess extremely low surface roughness of 1.3 Å and interfacial roughness of 1.9 Å, measured by in-situ scanning tunneling microscope and X-ray reflectivity analyses, respectively, showing superior film quality, comparing to those attained on GaAs(001) in previous publications. The atomically smooth interface was revealed by the atomic-resolution Z (atomic number)-contrast scanning transmission electron microscopy (STEM) images using the correction of spherical aberration (Cs)-corrected electron probe. Excellent crystallinity and perfect lattice match were both confirmed by high resolution x-ray diffraction. Measurements of magnetic property for the Fe{sub 3}Si/GaAs(111) yielded a saturation moment of 990 emu/cm{sup 3} with a small coercive field ≤1 Oe at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fast ion energy distribution from third harmonic radio frequency heating measured with a single crystal diamond detector at the Joint European Torus

Neutron spectroscopy measurements with a single crystal diamond detector have been carried out at JET, for the first time in an experiment aimed at accelerating deuterons to MeV energies with radio frequency heating at the third harmonic. Data are interpreted by means of the expected response function of the detector and are used to extract parameters of the highly non-Maxwellian distribution function generated in this scenario. A comparison with observations using a time of flight and liquid scintillator neutron spectrometers is also presented. The results demonstrate the capability of diamond detectors to contribute to fast ion physics studies at JET and are of more general relevance in view of the application of such detectors for spectroscopy measurements in the neutron camera of next step tokamak devices.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Anisotropic electrical and thermal conductivity in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} [AE = Ca, Sr{sub 1−x}Ba{sub x} (x = 0.0, 0.25, 0.5, 0.75, 1.0)] single crystals

Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} (AE represents alkaline earth), constructed by stacking of rock-salt Bi{sub 2}AE{sub 2}O{sub 4} and triangle CoO{sub 2} layers alternatively along c-axis, is one of promising thermoelectric oxides. The most impressive feature of Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ}, as reported previously, is their electrical conductivity mainly lying along CoO{sub 2} plane, adjusting Bi{sub 2}AE{sub 2}O{sub 4} layer simultaneously manipulates both thermal conductivity and electrical conductivity. It in turn optimizes thermoelectric performance of these materials. In this work, we characterize the anisotropic thermal and electrical conductivity along both ab-plane and c-direction of Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} (AE = Ca, Sr, Ba, Sr{sub 1−x}Ba{sub x}) single crystals. The results substantiate that isovalence replacement in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} remarkably modifies their electrical property along ab-plane; while their thermal conductivity along ab-plane only has a slightly difference. At the same time, both the electrical conductivity and thermal conductivity along c-axis of these materials also have dramatic changes. Certainly, the electrical resistance along c-axis is too high to be used as thermoelectric applications. These results suggest that adjusting nano-block Bi{sub 2}AE{sub 2}O{sub 4} layer in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} cannot modify the thermal conductivity along high electrical conductivity plane (ab-plane here). The evolution of electrical property is discussed by Anderson localization and electron-electron interaction U. And the modification of thermal conductivity along c-axis is attributed to the microstructure difference. This work sheds more light on the manipulation of the thermal and electrical conductivity in the layered thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Superconducting properties and chemical composition of NbTiN thin films with different thickness

In this research, we systematically investigated the superconducting properties and chemical composition of NbTiN thin films prepared on single-crystal MgO substrates. The NbTiN thin films with different thicknesses (4–100 nm) were deposited by reactive DC magnetron sputtering at ambient temperature. We measured and analyzed the crystal structure and thickness dependence of the chemical composition using X-ray diffraction and X-ray photoelectron spectroscopy depth profiles. The films exhibited excellent superconducting properties, with a high superconducting critical temperature of 10.1 K, low resistivity (ρ{sub 20} = 93 μΩ cm), and residual resistivity ratio of 1.12 achieved for 4-nm-thick ultrathin NbTiN films prepared at the deposition current of 2.4 A. The stoichiometry and electrical properties of the films varied gradually between the initial and upper layers. A minimum ρ{sub 20} of 78 μΩ cm and a maximum residual resistivity ratio of 1.15 were observed for 12-nm-thick films, which significantly differ from the properties of NbN films with the same NaCl structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spatial organization of plastic deformation in single crystals with different structure of slip dislocation

It is established that different structure of slip dislocation at the end of the linear hardening stage results in different distribution of dislocation charges in the volume of a single crystal. In the alloy with a near atomic order the slip of single dislocations leads to formation of planar structures—layers with the excess density of dislocations. In the alloy with long-range atomic order the slip of superdislocations brings the formation of the system of parallel rod-like charged dislocation linking.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Positron annihilation study of vacancy-type defects in Al single crystal foils with the tweed structures across the surface

The vacancy-type defects in the aluminum single crystal foils after a series of the cyclic tensions were studied using positron annihilation. Two components were identified in the positron lifetime spectra associated with the annihilation of free positrons and positrons trapped by dislocations. With increasing number of cycles the dislocation density firstly increases and reaches a maximum value at N = 10 000 cycles but then it gradually decreases and at N = 70 000 cycles falls down to the level typical for the virgin samples. The direct evidence on the formation of a two-phase system “defective near-surface layer/base Al crystal” in aluminum foils at cyclic tension was obtained using a positron beam with the variable energy.

36 MATERIALS SCIENCE↗