Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MONOCRYSTALS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of nickel seed layer on growth of α-V{sub 2}O{sub 5} nanostructured thin films

In this communication, we reported the role of Ni seed layer on the growth of vanadium pentoxide (α-V{sub 2}O{sub 5}) nanostructured thin films (NSTs) using plasma assisted sublimation process (PASP). Two different substrates, simple glass substrate and the Ni coated glass substrate (Ni thickness ∼ 100 nm) are employing in the present work. The influence of seed layer on structural, morphological, and vibrational properties have been studied systematically. The structural analysis divulged that both films deposited on simple glass as well as on Ni coated glass shown purely orthorhombic phase, no other phases are detected. The morphological studies of V{sub 2}O{sub 5} film deposited on both substrates are carried out by SEM, revealed that features of V{sub 2}O{sub 5} NSTs is completely modified in presence of Ni seed layer and the film possessing the excellent growth of nanorods (NRs) on Ni coated glass rather than simple glass. The HRTEM analysis of NRs is performed at very high magnification, shows very fine fringe pattern, which confirmed the single crystalline nature of nanorods. The vibrational study of NRs is performed using micro-Raman spectroscopy, which strongly support the XRD observations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural, vibrational and magnetic properties of Ni{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} ferrites

The ferrite with chemical formula Ni{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} (x= 0.00, 0.50, 1.00) were prepared using sol-gel method. X-ray diffraction (XRD), Raman spectroscopy and physical property measurement system (PPMS) were used to characterize the structural, vibrational and magnetic properties. XRD pattern confirmed single crystalline spinel structure of Nickel ferrite with Co substitution. Lattice parameter variation confirms the substitution of Co{sup 2+} ions at the place of Ni{sup 2+} into the nickel ferrite. Raman scattering at room temperature is used to study the redistribution of Ni and Co cations between tetrahedral (A) and octahedral (B) sites. A shift is observed in Co substitute nickel ferrite in both XRD and Raman studies. M-H hysteresis is carried out at room temperature. Saturation magnetization of the samples is increased with the Co{sup 2+} ions substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Lateral electric-field control of giant magnetoresistance in Co/Cu/Fe/BaTiO{sub 3} multiferroic heterostructure

We report lateral electric-field-driven sizable changes in the magnetoresistance of Co/Cu/Fe tri-layered wires on BaTiO{sub 3} single crystal. While the observed change is marginal in the tetragonal phase of BaTiO{sub 3}, it reaches over 40% in the orthorhombic and rhombohedral phases with an electric field of 66 kV/cm. We attribute it to possible electric-field-induced variations of the spin-dependent electronic structures, i.e., spin polarization, of the Fe via interfacial strain transfer from BaTiO{sub 3}. The contrasting results for the different phases of BaTiO{sub 3} are discussed, associated with the distinct aspects of the ferroelectric polarization switching processes in each phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations

Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C and a pulsed bias potential of −100 V. The microstructural variation was achieved by using two different substrate materials, MgO(001) and thermally oxidized Si(001), respectively. Subsequently, the stacks were subjected to isothermal annealing treatments at 900 °C for 1 h in high vacuum to induce the diffusion of Cu into the TiN. The performance of the TiN diffusion barrier layers was evaluated by cross-sectional transmission electron microscopy in combination with energy-dispersive X-ray spectrometry mapping and atom probe tomography. No Cu penetration was evident in the single-crystal stack up to annealing temperatures of 900 °C, due to the low density of line and planar defects in single-crystal TiN. However, at higher annealing temperatures when diffusion becomes more prominent, density-functional theory calculations predict a stoichiometry-dependent atomic diffusion mechanism of Cu in bulk TiN, with Cu diffusing on the N sublattice for the experimental N/Ti ratio. In comparison, localized diffusion of Cu along grain boundaries in the columnar polycrystalline TiN barriers was detected after the annealing treatment. The maximum observed diffusion length was approximately 30 nm, yielding a grain boundary diffusion coefficient of the order of 10{sup −16} cm{sup 2} s{sup −1} at 900 °C. This is 10 to 100 times less than for comparable underdense polycrystalline TiN coatings deposited without external substrate heating or bias potential. The combined numerical and experimental approach presented in this paper enables the contrasting juxtaposition of diffusion phenomena and mechanisms in two TiN coatings, which differ from each other only in the presence of grain boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

High-quality and high-purity homoepitaxial diamond (100) film growth under high oxygen concentration condition

Defect formation during diamond homoepitaxial growth was sufficiently inhibited by adding oxygen simultaneously in the growth ambient with high concentration of 2%. A 30-μm thick diamond films with surface roughness of <2 nm were homoepitaxially deposited on the (100) diamond single crystal substrates with reasonable growth rate of approximately 3 μm h{sup −1} under the conditions of higher methane concentration of 10%, higher substrate temperature of ∼1000 °C, and higher microwave power density condition of >100 W cm{sup −3}. Surface characteristic patterns moved to an identical direction with growth thickness, indicating that lateral growth was dominant growth mode. High chemical purity represented by low nitrogen concentration of less than 1 ppb and the highest {sup 12}C isotopic ratio of 99.998% of the obtained homoepitaxial diamond (100) films suggest that the proposed growth condition has high ability of impurity control.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coherent phonon spectroscopy of non-fully symmetric modes using resonant terahertz excitation

We use intense terahertz (THz) frequency electromagnetic pulses generated via optical rectification in an organic crystal to drive vibrational lattice modes in single crystal Tellurium. The coherent modes are detected by measuring the polarization changes of femtosecond laser pulses reflecting from the sample surface, resulting in a phase-resolved detection of the coherent lattice motion. We compare the data to a model of Lorentz oscillators driven by the near-single-cycle broadband THz pulse. The demonstrated technique of optically probed coherent phonon spectroscopy with THz frequency excitation could prove to be a viable alternative to other time-resolved spectroscopic methods like standard THz time domain spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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↗