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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Superconductivity bordering Rashba type topological transition

Strong spin orbital interaction (SOI) can induce unique quantum phenomena such as topological insulators, the Rashba effect, or p-wave superconductivity. Combining these three quantum phenomena into a single compound has important scientific implications. Here we report experimental observations of consecutive quantum phase transitions from a Rashba type topological trivial phase to topological insulator state then further proceeding to superconductivity in a SOI compound BiTeI tuned via pressures. The electrical resistivity measurement with V shape change signals the transition from a Rashba type topological trivial to a topological insulator phase at 2 GPa, which is caused by an energy gap close then reopen with band inverse. Superconducting transition appears at 8 GPa with a critical temperature T C of 5.3 K. Structure refinements indicate that the consecutive phase transitions are correlated to the changes in the Bi–Te bond and bond angle as function of pressures. As a result, the Hall Effect measurements reveal an intimate relationship between superconductivity and the unusual change in carrier density that points to possible unconventional superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural and Na-ion conduction characteristics of Na 3 PS x Se 4–x

The recent discovery of the isostructrual cubic Na 3 PS 4 and Na 3 PSe 4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na 3 PS x Se 4–x . Synthesis of Na 3 PS 4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na 3 PS x Se 4–x identified a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na 3 PS x Se 4–x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

22.5% efficient silicon heterojunction solar cell with molybdenum oxide hole collector

Substituting the doped amorphous silicon films at the front of silicon heterojunction solar cells with wide-bandgap transition metal oxides can mitigate parasitic light absorption losses. This was recently proven by replacing p-type amorphous silicon with molybdenum oxide films. In this article, we evidence that annealing above 130 °C—often needed for the curing of printed metal contacts—detrimentally impacts hole collection of such devices. We circumvent this issue by using electrodeposited copper front metallization and demonstrate a silicon heterojunction solar cell with molybdenum oxide hole collector, featuring a fill factor value higher than 80% and certified energy conversion efficiency of 22.5%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spectroscopic investigations of band offsets of MgO|Al x Ga 1-x N epitaxial heterostructures with varying AlN content.

Epitaxial (111) Mg0 films were prepared on (0001) Al x Ga 1-x N via molecular-beam epitaxy for x=0 to x=0.67. Valence band offsets of Mg0 to Al x Ga 1-x N were measured using X-ray photoelectron spectroscopy as 1.65 ± 0.07 eV, 1.36 ± 0.05 eV, and1.05 ± 0.09 eV for x=0, 0.28, and 0.67, respectively. This yielded conduction band offsets of 2.75 eV, 2.39 eV, and 1.63 eV for x=0, 0.28, and 0.67, respectively. All band offsets measured between Mg0 and Al x Ga 1-x N provide a > 1 eV barrier height to the semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic transition above room temperature in CaMn{sub 7}O{sub 12} films

We report on the electronic phase transition in CaMn{sub 7}O{sub 12} quadruple perovskite films synthesized by oxide molecular beam epitaxy on SrLaAlO{sub 4} and La{sub 0.3}Sr{sub 0.7}Al{sub 0.65}Ta{sub 0.35}O{sub 3} substrates. We use x-ray diffraction and transmission electron microscopy to confirm that the CaMn{sub 7}O{sub 12} phase has been realized. Temperature dependent resistivity measurements reveal a signature of a charge ordering phase transition at ≈425 K, consistent with bulk CaMn{sub 7}O{sub 12}. The transition temperature is found to be relatively invariant to changes in the cation stoichiometry. Density functional theory calculations reveal the changes in atomic and electronic structure induced by the charge ordering transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rapid doubling of the critical current of YBa{sub 2}Cu{sub 3}O{sub 7−δ} coated conductors for viable high-speed industrial processing

We demonstrate that 3.5-MeV oxygen irradiation can markedly enhance the in-field critical current of commercial second generation superconducting tapes with an exposure time of just 1 s per 0.8 cm{sup 2}. The speed demonstrated here is now at the level required for an industrial reel-to-reel post-processing. The irradiation is made on production line samples through the protective silver coating and does not require any modification of the growth process. From TEM imaging, we identify small clusters as the main source of increased vortex pinning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The transition to the metallic state in low density hydrogen

Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

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

Atomically layer-by-layer diffusion of oxygen/hydrogen in highly epitaxial PrBaCo{sub 2}O{sub 5.5+δ} thin films

Single-crystalline epitaxial thin films of PrBaCo{sub 2}O{sub 5.5+δ} (PrBCO) were prepared, and their resistance R(t) under a switching flow of oxidizing and reducing gases were measured as a function of the gas flow time t in the temperature range of 200–800 °C. During the oxidation cycle under O{sub 2}, the PrBCO films exhibit fast oscillations in their dR(t)/dt vs. t plots, which reflect the oxidation processes, Co{sup 2+}/Co{sup 3+} → Co{sup 3+} and Co{sup 3+} → Co{sup 3+}/Co{sup 4+}, that the Co atoms of PrBCO undergo. Each oscillation consists of two peaks, with larger and smaller peaks representing the oxygen/hydrogen diffusion through the (BaO)(CoO{sub 2})(PrO)(CoO{sub 2}) layers of PrBCO via the oxygen-vacancy-exchange mechanism. This finding paves a significant avenue for cathode materials operating in low-temperature solid-oxide-fuel-cell devices and for chemical sensors with wide range of operating temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Gd-doped BaSnO{sub 3}: A transparent conducting oxide with localized magnetic moments

We have synthesized transparent, conducting, paramagnetic stannate thin films via rare-earth doping of BaSnO{sub 3}. Gd{sup 3+} (4f{sup 7}) substitution on the Ba{sup 2+} site results in optical transparency in the visible regime, low resistivities, and high electron mobilities, along with a significant magnetic moment. Pulsed laser deposition was used to stabilize epitaxial Ba{sub 0.96}Gd{sub 0.04}SnO{sub 3} thin films on (001) SrTiO{sub 3} substrates, and compared with Ba{sub 0.96}La{sub 0.04}SnO{sub 3} and undoped BaSnO{sub 3} thin films. Gd as well as La doping schemes result in electron mobilities at room temperature that exceed those of conventional complex oxides, with values as high as 60 cm{sup 2}/V·s (n = 2.5 × 10{sup 20 }cm{sup −3}) and 30 cm{sup 2}/V·s (n = 1 × 10{sup 20 }cm{sup −3}) for La and Gd doping, respectively. The resistivity shows little temperature dependence across a broad temperature range, indicating that in both types of films the transport is not dominated by phonon scattering. Gd-doped BaSnO{sub 3} films have a strong magnetic moment of ∼7 μ{sub B}/Gd ion. Such an optically transparent conductor with localized magnetic moments may unlock opportunities for multifunctional devices in the design of next-generation displays and photovoltaics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Influence of piezoelectric strain on the Raman spectra of BiFeO 3 films deposited on PMN-PT substrates

In this study, BiFeO 3 epitaxial thin films were deposited on piezoelectric 0.72Pb(Mg 1/3 Nb 2/3 )O 3 -0.28PbTiO 3 (PMN-PT) substrates with a conductive buffer layer (La 0.7 Sr 0.3 MnO 3 or SrRuO 3 ) using pulsed laser deposition. The calibration of the strain values induced by the electric field applied on the piezoelectric PMN-PT substrates was realised using X-Ray diffraction measurements. The method of piezoelectrically induced strain allows to obtain a quantitative correlation between strain and the shift of the Raman-active phonons, ruling out the influence of extrinsic factors, such as growth conditions, crystalline quality of substrates, or film thickness. Using the Poisson number for BiFeO 3 one can determine the volume change induced by strain, and therefore the Gr neisen parameters for specific phonon modes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Experimental investigation of defect-assisted and intrinsic water vapor permeation through ultrabarrier films

In the development of ultrabarrier films for packaging electronics, the effective water vapor transmission rate is a combination of permeation through pinhole defects and the intrinsic permeation through the actual barrier film. While it is possible to measure the effective permeation rate through barriers, it is important to develop a better understanding of the contribution from defects to the overall effective barrier performance. Here, we demonstrate a method to investigate independently defect-assisted permeation and intrinsic permeation rates by observing the degradation of a calcium layer encapsulated with a hybrid barrier film, that is, prepared using atomic layer deposition (ALD) and plasma enhanced deposition (PECVD). The results are rationalized using an analytical diffusion model to calculate the permeation rate as a function of spatial position within the barrier. It was observed that a barrier film consisting of a PECVD SiN{sub x} layer combined with an ALD Al{sub 2}O{sub 3}/HfO{sub x} nanolaminate resulted in a defect-assisted water vapor transmission rate (WVTR) of 4.84 × 10{sup −5} g/m{sup 2} day and intrinsic WVTR of 1.41 × 10{sup −4} g/m{sup 2} day at 50 °C/85% RH. Due to the low defect density of the tested barrier film, the defect-assisted WVTR was found to be three times lower than the intrinsic WVTR, and an effective (or total) WVTR value was 1.89 × 10{sup −4} g/m{sup 2} day. Thus, improvements of the barrier performance should focus on reducing the number of defects while also improving the intrinsic barrier performance of the hybrid layer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pulsed laser deposition of single layer, hexagonal boron nitride (white graphene, h-BN) on fiber-oriented Ag(111)/SrTiO{sub 3}(001)

We report on the growth of 1–10 ML films of hexagonal boron nitride (h-BN), also known as white graphene, on fiber-oriented Ag buffer films on SrTiO{sub 3}(001) by pulsed laser deposition. The Ag buffer films of 40 nm thickness were used as substitutes for expensive single crystal metallic substrates. In-situ, reflection high-energy electron diffraction was used to monitor the surface structure of the Ag films and to observe the formation of the characteristic h-BN diffraction pattern. Further evidence of the growth of h-BN was provided by attenuated total reflectance spectroscopy, which showed the characteristic h-BN peaks at ∼780 cm{sup −1} and 1367.4 cm{sup −1}. Ex-situ photoelectron spectroscopy showed that the surface of the h-BN films is stoichiometric. The physical structure of the films was confirmed by scanning electron microscopy. The h-BN films grew as large, sub-millimeter sheets with nano- and micro-sheets scattered on the surface. The h-BN sheets can be exfoliated by the micromechanical adhesive tape method. Spectral analysis was performed by energy dispersive spectroscopy in order to identify the h-BN sheets after exfoliation. The use of thin film Ag allows for reduced use of Ag and makes it possible to adjust the surface morphology of the thin film prior to h-BN growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

InGaP-based quantum well solar cells: Growth, structural design, and photovoltaic properties

Raising the efficiency ceiling of multi-junction solar cells (MJSCs) through the use of more optimal band gap configurations of next-generation MJSC is crucial for concentrator and space systems. Towards this goal, we propose two strain balanced multiple quantum well (SBMQW) structures to tune the bandgap of InGaP-based solar cells. These structures are based on In{sub x}Ga{sub 1−x}As{sub 1−z}P{sub z}/In{sub y}Ga{sub 1−y}P (x > y) and In{sub x}Ga{sub 1−x}P/In{sub y}Ga{sub 1−y}P (x > y) well/barrier combinations, lattice matched to GaAs in a p-i-n solar cell device. The bandgap of In{sub x}Ga{sub 1−x}As{sub 1−z}P{sub z}/In{sub y}Ga{sub 1−y}P can be tuned from 1.82 to 1.65 eV by adjusting the well composition and thickness, which promotes its use as an efficient subcell for next generation five and six junction photovoltaic devices. The thicknesses of wells and barriers are adjusted using a zero net stress balance model to prevent the formation of defects. Thin layers of InGaAsP wells have been grown thermodynamically stable with compositions within the miscibility gap for the bulk alloy. The growth conditions of the two SBMQWs and the individual layers are reported. The structures are characterized and analyzed by optical microscopy, X-ray diffraction, photoluminescence, current-voltage characteristics, and spectral response (external quantum efficiency). The effect of the well number on the excitonic absorption of InGaAsP/InGaP SBMQWs is discussed and analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spin Hall effects in metallic antiferromagnets – perspectives for future spin-orbitronics

We investigate angular dependent spin-orbit torques from the spin Hall effect in a metallic antiferromagnet using the spin-torque ferromagnetic resonance technique. The large spin Hall effect exists in PtMn, a prototypical CuAu-I-type metallic antiferromagnet. By applying epitaxial growth, we previously reported an appreciable difference in spin-orbit torques for c- and a-axis orientated samples, implying anisotropic effects in magnetically ordered materials. In this work we demonstrate through bipolar-magnetic-field experiments a small but noticeable asymmetric behavior in the spin-transfer-torque that appears as a hysteresis effect. We also suggest that metallic antiferromagnets may be good candidates for the investigation of various unidirectional effects related to novel spin-orbitronics phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗