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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current

Solution growth of single-crystal ferroelectric oxide films has long been pursued for the low-cost development of high-performance electronic and optoelectronic devices. However, the established principles of vapor-phase epitaxy cannot be directly applied to solution epitaxy, as the interactions between the substrates and the grown materials in solution are quite different. Here, we report the successful epitaxy of single-domain ferroelectric oxide films on Nb-doped SrTiO 3 single-crystal substrates by solution reaction at a low temperature of ~200 o C. The epitaxy is mainly driven by an electronic polarization screening effect at the interface between the substrates and the as-grown ferroelectric oxide films, which is realized by the electrons from the doped substrates. Atomic-level characterization reveals a nontrivial polarization gradient throughout the films in a long range up to ~500 nm because of a possible structural transition from the monoclinic phase to the tetragonal phase. This polarization gradient generates an extremely high photovoltaic short-circuit current density of ~2.153 mA/cm 2 and open-circuit voltage of ~1.15 V under 375 nm light illumination with power intensity of 500 mW/cm 2 , corresponding to the highest photoresponsivity of ~4.306×10 -3 A/W among all known ferroelectrics. Our results establish a general low-temperature solution route to produce single-crystal gradient films of ferroelectric oxides and thus open the avenue for their broad applications in self-powered photo-detectors, photovoltaic and optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electric-field-driven octahedral rotation in perovskite

Rotation of MO 6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be accomplished by controlling octahedral rotation (OR). In this study, it is demonstrated that OR can be driven by an electric field in Sr 2 RuO 4 . Rotated octahedra in the surface layer of Sr2RuO4 are restored to the unrotated bulk structure upon dosing the surface with K. Theoretical investigation shows that OR in Sr 2 RuO 4 originates from the surface electric field, which can be tuned via the screening effect of the overlaid K layer. This work establishes not only that variation in the OR angle can be induced by an electric field, but also provides a way to control OR, which is an important step toward in situ control of the physical properties of perovskite oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Extremely reduced dielectric confinement in two-dimensional hybrid perovskites with large polar organics

Two dimensional inorganic–organic hybrid perovskites (2D perovskites) suffer from not only quantum confinement, but also dielectric confinement, hindering their application perspective in devices involving the conversion of an optical input into current. In this report, we theoretically predict that an extremely low exciton binding energy can be achieved in 2D perovskites by using high dielectric-constant organic components. We demonstrate that in (HOCH 2 CH 2 NH 3 ) 2 PbI 4 , whose organic material has a high dielectric constant of 37, the dielectric confinement is largely reduced, and the exciton binding energy is 20-times smaller than that in conventional 2D perovskites. As a result, the photo-induced excitons can be thermally dissociated efficiently at room temperature, as clearly indicated from femtosecond transient absorption measurements. In addition, the mobility is largely improved due to the strong screening effect on charge impurities. Such low dielectric-confined 2D perovskites show excellent carrier extraction efficiency, and outstanding humidity resistance compared to conventional 2D perovskites.

42 ENGINEERING↗
DOE OSTI2014

Polarity compensation in ultra-thin films of complex oxides: The case of a perovskite nickelate

We address the fundamental issue of growth of perovskite ultra-thin films under the condition of a strong polar mismatch at the heterointerface exemplified by the growth of a correlated metal LaNiO 3 on the band insulator SrTiO 3 along the pseudo cubic [111] direction. While in general the metallic LaNiO 3 film can effectively screen this polarity mismatch, we establish that in the ultra-thin limit, films are insulating in nature and require additional chemical and structural reconstruction to compensate for such mismatch. A combination of in-situ reflection high-energy electron diffraction recorded during the growth, X-ray diffraction, and synchrotron based resonant X-ray spectroscopy reveal the formation of a chemical phase La 2 Ni 2 O 5 (Ni 2+ ) for a few unit-cell thick films. First-principles layer-resolved calculations of the potential energy across the nominal LaNiO 3 /SrTiO 3 interface confirm that the oxygen vacancies can efficiently reduce the electric field at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Biased interface between solid ion conductor LiBH{sub 4} and lithium metal: A first principles molecular dynamics study

We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH{sub 4}. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH{sub 4}, because the lithium cations in LiBH{sub 4} are shifted more on one side of the double-well potential of Li{sup +}. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm{sup 2}. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Interaction of nonthermal muon beam with electron-positron-photon plasma: A thermal field theory approach

Interaction of a muon beam with hot dense QED plasma is investigated. Plasma system contains electrons and positrons with Fermi-Dirac distribution and Bose-Einstein distributed photons while the beam particles have nonthermal distribution. The energy loss of the beam particles during the interaction with plasma is calculated to complete leading order of interaction in terms of the QED coupling constant using thermal field theory approach. The screening effects of the plasma are computed consistently using resummation of perturbation theory with hard thermal loop approximation according to the Braaten-Pisarski method. Time evolution of the plasma characteristics and also plasma identifications during the interaction are investigated. Effects of the nonthermal parameter of the beam distribution on the energy exchange and the evolution of plasma-beam system are also explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

A theoretical study of fluorographene as substrates for mono-/Bi-layer graphene

Using density functional theory, we discover fluorographene (CF) could help significantly preserve the superb electronic properties of graphene, depending on lattice stacking-order. Compared with h-BN, CF produces a much weaker screening effect for bilayer graphene when external electric field is applied, revealing a huge advantage in gap engineering. The studies suggest that fluorographene could be a promising route towards implementing highly functional substrate or gate dielectric materials for graphene-inspired device applications.

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

Generation of high power pulsed terahertz radiation using a plasmonic photoconductive emitter array with logarithmic spiral antennas

An array of 3 × 3 plasmonic photoconductive terahertz emitters with logarithmic spiral antennas is fabricated on a low temperature (LT) grown GaAs substrate and characterized in response to a 200 fs optical pump from a Ti:sapphire mode-locked laser at 800 nm wavelength. A microlens array is used to split and focus the optical pump beam onto the active area of each plasmonic photoconductive emitter element. Pulsed terahertz radiation with record high power levels up to 1.9 mW in the 0.1–2 THz frequency range is measured at an optical pump power of 320 mW. The record high power pulsed terahertz radiation is enabled by the use of plasmonic contact electrodes, enhancing the photoconductor quantum efficiencies, and by increasing the overall device active area, mitigating the carrier screening effect and thermal breakdown at high optical pump power levels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

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

Phonon blocking by two dimensional electron gas in polar CdTe/PbTe heterojunctions

Narrow-gap lead telluride crystal is an important thermoelectric and mid-infrared material in which phonon functionality is a critical issue to be explored. In this Letter, efficient phonon blockage by forming a polar CdTe/PbTe heterojunction is explicitly observed by Raman scattering. The unique phonon screening effect can be interpreted by recent discovery of high-density two dimensional electrons at the polar CdTe/PbTe(111) interface which paves a way for design and fabrication of thermoelectric devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Visible-light-induced instability in amorphous metal-oxide based TFTs for transparent electronics

We investigate the origin of visible-light-induced instability in amorphous metal-oxide based thin film transistors (oxide-TFTs) for transparent electronics by exploring the shift in threshold voltage (V{sub th}). A large hysteresis window in amorphous indium-gallium-zinc-oxide (a-IGZO) TFTs possessing large optical band-gap (≈3 eV) was observed in a visible-light illuminated condition whereas no hysteresis window was shown in a dark measuring condition. We also report the instability caused by photo irradiation and prolonged gate bias stress in oxide-TFTs. Larger V{sub th} shift was observed after photo-induced stress combined with a negative gate bias than the sum of that after only illumination stress and only negative gate bias stress. Such results can be explained by trapped charges at the interface of semiconductor/dielectric and/or in the gate dielectric which play a role in a screen effect on the electric field applied by gate voltage, for which we propose that the localized-states-assisted transitions by visible-light absorption can be responsible.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Partial vs. integer electron transfer in molecular assemblies: On the importance of multideterminant theoretical description and the necessity to find a solution within DFT

Nonequilibrium Green's function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent tunneling (CT) regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is questionable. For a molecular assembly model, with multideterminant calculations as a benchmark, we show how a closed-shell ansatz, the usual ingredient of mean-field methods, fails to properly describe the step like electron-transfer characteristic in weakly coupled systems. Detailed analysis of this misbehavior allows us to propose a practical scheme to extract the addition energies in the CB regime for single-molecule junctions from NEGF DFT within the local-density approximation (closed shell). We show also that electrostatic screening effects are taken into account within this simple approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dopant selection for control of charge carrier density and mobility in amorphous indium oxide thin-film transistors: Comparison between Si- and W-dopants

The dependence of oxygen vacancy suppression on dopant species in amorphous indium oxide (a-InO{sub x}) thin film transistors (TFTs) is reported. In a-InO{sub x} TFTs incorporating equivalent atom densities of Si- and W-dopants, absorption of oxygen in the host a-InO{sub x} matrix was found to depend on difference of Gibbs free energy of the dopants for oxidation. For fully oxidized films, the extracted channel conductivity was higher in the a-InO{sub x} TFTs containing dopants of small ionic radius. This can be explained by a reduction in the ionic scattering cross sectional area caused by charge screening effects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Applications of the Trojan Horse method in nuclear astrophysics

The study of the energy production in stars and related nucleosyntesis processes requires increasingly precise knowledge of the nuclear reaction cross section and reaction rates at interaction energy. In order to overcome the experimental difficulties, arising from small cross-sections involved in charge particle induced reactions at astrophysical energies, and from the presence of electron screening, it was necessary to introduce indirect methods. Trough these methods it is possible to measure cross sections at very small energies and retrieve information on electron screening effect when ultra-low energy direct measurements are available. The Trojan Horse Method (THM) represents the indirect technique to determine the bare nucleus astrophysical S-factor for reactions between charged particles at astrophysical energies. The basic theory of the THM is discussed in the case of non-resonant.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Light elements burning reaction rates at stellar temperatures as deduced by the Trojan Horse measurements

Experimental nuclear astrophysics aims at determining the reaction rates for astrophysically relevant reactions at their Gamow energies. For charged-particle induced reactions, the access to these energies is usually hindered, in direct measurements, by the presence of the Coulomb barrier between the interacting particles or by electron screening effects, which make hard the determination of the bare-nucleus S(E)-factor of interest for astrophysical codes. The use of the Trojan Horse Method (THM) appears as one of the most suitable tools for investigating nuclear processes of interest for astrophysics. Here, in view of the recent TH measurements, the main destruction channels for deuterium ({sup 2}H), for the two lithium {sup 6,7}Li isotopes, for the {sup 9}Be and the one for the two boron {sup 10,11}B isotopes will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Electron scattering and transport in liquid argon

The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann’s equation together with ab initio liquid phase cross-sections calculated using the Dirac-Fock scattering equations. The calculation of liquid phase cross-sections extends previous treatments to consider multipole polarisabilities and a non-local treatment of exchange, while the accuracy of the electron-argon potential is validated through comparison of the calculated gas phase cross-sections with experiment. The results presented highlight the inadequacy of local treatments of exchange that are commonly used in liquid and cluster phase cross-section calculations. The multi-term Boltzmann equation framework accounting for coherent scattering enables the inclusion of the full anisotropy in the differential cross-section arising from the interaction and the structure factor, without an a priori assumption of quasi-isotropy in the velocity distribution function. The model, which contains no free parameters and accounts for both coherent scattering and liquid phase screening effects, was found to reproduce well the experimental drift velocities and characteristic energies.

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

Structural and mechanical properties of thorium carbide

We have investigated the cohesive energies, equilibrium lattice constants, pressure-volume relationship, phase transition pressure and elastic constant for thorium carbide using an interionic potential theory with modified ionic charge, which includes Coulomb screening effect due to d-electrons. This compound undergoes structural phase transition from NaCl (B{sub 1}) to CsCl (B{sub 2}) structure at high pressure 40 GPa. We have also calculated bulk, Young, and shear moduli, Poisson ratio and anisotropic ratio in NaCl (B{sub 1}) structure and compared them with other experimental and theoretical results which show a good agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Performance optimization of p-n homojunction nanowire-based piezoelectric nanogenerators through control of doping concentration

This paper demonstrates a series of flexible transparent ZnO p-n homojunction nanowire-based piezoelectric nanogenerators (NGs) with different p-doping concentrations. The lithium-doped segments are grown directly and consecutively on top of intrinsic nanowires (n-type). When characterized under cyclic compressive strains, the overall NG performance is enhanced by up to eleven-fold if the doping concentration is properly controlled. This improvement is attributable to reduction in the mobile charge screening effect and optimization of the NGs' internal electrical characteristics. Experimental results also show that an interfacial MoO{sub 3} barrier layer, at an optimized thickness of 5–10 nm, reduces leakage current and substantially improves piezoelectric NG performance.

36 MATERIALS SCIENCE↗