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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Distinct oxygen hole doping in different layers of Sr₂CuO 4-δ /La₂CuO₄ superlattices

X-ray absorption in Sr₂CuO 4-δ /La₂CuO₄ (SCO/LCO) superlattices shows a variable occupation with doping of a hole state different from holes doped for x≲x optimal in bulk La 2-x Sr x CuO₄ and suggests that this hole state is on apical oxygen atoms and polarized in the a-b plane. Considering the surface reflectivity gives a good qualitative description of the line shapes of resonant soft x-ray scattering. The interference between superlattice and surface reflections was used to distinguish between scatterers in the SCO and the LCO layers, with the two hole states maximized in different layers of the superlattice.

Smadici, S.↗
DOE OSTI2012

Graded orbital occupation near interfaces in a La[subscript 2]NiO[subscript 4]-La[subscript 2]CuO[subscript 4] superlattice

X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a nonuniform distribution of oxygen holes in a La{sub 2}NiO{sub 4}-La{sub 2}CuO{sub 4} (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with T{sub c} = 160 K suggests a coordinated tilting of NiO{sub 6} octahedra, similar to that of bulk LNO. Ni d{sub 3z{sup 2}-r{sup 2}} orbitals within the LNO layers have a spatially variable occupation. This variation of the Ni valence near LNO-LCO interfaces is observed with resonant soft x-ray reflectivity at the Ni and Cu L edges, at a reflection suppressed by the symmetry of the structure, and is possible through graded doping with holes, due to oxygen interstitials taken up preferentially by inner LNO layers. Since the density of oxygen atoms in the structure can be smoothly varied with standard procedures, this orbital occupation, robust up to at least 280 K, is tunable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tuning the electronic structure of SrTiO{sub 3}/SrFeO{sub 3−x} superlattices via composition and vacancy control

Using density functional theory-based calculations, we explore the effects of oxygen vacancies and epitaxial layering on the atomic, magnetic, and electronic structure of (SrTiO{sub 3}){sub n}(SrFeO{sub 3−x}){sub 1} superlattices. While structures without oxygen vacancies (x = 0) possess small or non-existent band gaps and ferromagnetic ordering in their iron layers, those with large vacancy concentrations (x = 0.5) have much larger gaps and antiferromagnetic ordering. Though the computed gaps depend numerically on the delicate energetic balance of vacancy ordering and on the value of Hubbard U{sub eff} used in the calculations, we demonstrate that changes in layering can tune the band gaps of these superlattices below that of SrTiO{sub 3} (3.2 eV) by raising their valence band maxima. This suggests the possibility that these superlattices could absorb in the solar spectrum, and could serve as water-splitting photocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Superlattice photonic crystal as broadband solar absorber for high temperature operation

Here, a high performance solar absorber using a 2D tantalum superlattice photonic crystal (PhC) is proposed and its design is optimized for high-temperature energy conversion. In contrast to the simple lattice PhC, which is limited by diffraction in the short wavelength range, the superlattice PhC achieves solar absorption over broadband spectral range due to the contribution from two superposed lattices with different cavity radii. The superlattice PhC geometry is tailored to achieve maximum thermal transfer efficiency for a low concentration system of 250 suns at 1500 K reaching 85.0% solar absorptivity. In the high concentration case of 1000 suns, the superlattice PhC absorber achieves a solar absorptivity of 96.2% and a thermal transfer efficiency of 82.9% at 1500 K, amounting to an improvement of 10% and 5%, respectively, versus the simple square lattice PhC absorber. In addition, the performance of the superlattice PhC absorber is studied in a solar thermophotovoltaic system which is optimized to minimize absorber re-emission by reducing the absorber-to-emitter area ratio and using a highly reflective silver aperture.

14 SOLAR ENERGY↗
DOE OSTI2014

Polarization field engineering of GaN/AlN/AlGaN superlattices for enhanced thermoelectric properties

A novel polarization field engineering based strategy to simultaneously achieve high electrical conductivity and low thermal conductivity in thermoelectric materials is demonstrated. Polarization based electric fields are used to confine electrons into two-dimensional electron gases in GaN/AlN/Al{sub 0.2}Ga{sub 0.8}N superlattices, resulting in improved electron mobilities as high as 1176 cm{sup 2}/Vs and in-plane thermal conductivity as low as 8.9 W/mK. The resulting room temperature ZT values reach 0.08, a factor of four higher than InGaN and twelve higher than GaN, demonstrating the potential benefits of this polarization based engineering strategy for improving the ZT and efficiencies of thermoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Probing the Origin of Interfacial Carriers in SrTiO 3 –LaCrO 3 Superlattices

Emergent phenomena at complex oxide interfaces could provide the basis for a wide variety of next-generation devices, including photovoltaics and spintronics. To date, detailed characterization and computational modeling of interfacial defects, cation intermixing, and film stoichiometry have helped to explain many of the novel behaviors observed at a single heterojunction. Unfortunately, many of the techniques employed to characterize a single heterojunction are less effective for a superlattice made up of a repeating series of interfaces that induce collective interfacial phenomena throughout a film. However, these repeating interfaces present an untapped opportunity to introduce an additional degree of complexity, such as confined electric fields, that cannot be studied in a single heterojunction. In this work, we explore the properties of SrTiO3-LaCrO3 superlattices to understand the role of defects, including variations in cation stoichiometry of individual layers of the superlattice, intermixing across interfaces, and interfacial oxygen vacancies. Using x-ray photoelectron spectroscopy (XPS) and scanning transmission electron microscopy electron energy-loss spectroscopy (STEM-EELS), we quantify the stoichiometry of individual layers of the superlattice and determine the degree of intermixing in these materials. By comparing these results to both density functional theory (DFT) models and STEM-EELS measurements of the Ti and Cr valence in each layer of the superlattice, we correlate different types of defects with the associated materials properties of the superlattice. We show that a combination of ab initio modeling and complementary structural characterization methods can offer unique insight into structure-property relationships in many oxide superlattice systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices

Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.

Qi, Xin↗
DOE OSTI2016

Interface-Induced Polarization in SrTiO 3 -LaCrO 3 Superlattices

Epitaxial interfaces and superlattices comprised of polar and non-polar perovskite oxides have generated a good deal of interest because of the variety of novel properties they possess. In this work, we examine superlattices comprised of SrTiO3 (STO) and LaCrO3 (LCO) layers; we demonstrate that the differing band alignment of the polar LCO layer and the non-polar STO layer produces a ferroelectric phase transition throughout the STO layers of the superlattice. Through x-ray absorption near edge spectroscopy and aberration-corrected scanning transmission electron microscopy we show that the Ti cations are displaced off-center in the TiO6 octahedra along the superlattice growth direction. We also demonstrate that a built-in potential gradient exists within the STO and LCO layers via in situ x-ray photoelectron spectroscopy measurements. Density functional theory models of the system are in excellent agreement with these results, predicting both the ferroelectric octahedral distortion and the built-in electric field. These results represent a new avenue for research in perovskite superlattices, as two non-ferroelectric phases are shown to induce a bulk ferroelectric response due to interfacial phenomena.

Complex oxides↗
DOE OSTI2019

Interplay between Short and Long-Ranged Forces Leading to the Formation of Ag Nanoparticle Superlattice

Nanoparticle (NP) superlattices have attracted increasing attention due to their unique properties. However, key questions remain for predicting the nanoparticle behavior from interparticle forces, especially the role of hydration force (Fhyd) and its correlation to other forces, regarding the transient and final superlattice configurations. Here we investigated the self-assembly of Ag NPs in aqueous solution by employing in situ liquid cell transmission electron microscopy, combined with atomic force microscopy based force measurements and theoretical calculations. In spite of instantaneous Brownian motion of NPs, a correlation between velocity and van der Waals force (FvdW) on average was observed during the later self-assembly process. In the post-assembly state, a delicate balance between Fhyd and FvdW gives rise to ~ 0.6~0.9 nm separation be-tween NPs in the superlattice. Our study demonstrates pivotal roles of interparticle forces, enabling the control of the separation which is critical for tailoring the properties of superlattices.

Lee, Jaewon↗
DOE OSTI2015

Identification of an organic semiconductor superlattice structure of pentacene and perfluoro-pentacene through resonant and non-resonant X-ray scattering

Highly crystalline and stable molecular superlattices are grown with the smallest possible stacking period using monolayers (MLs) of the organic semiconductors pentacene (PEN) and perfluoro-pentacene (PFP). Superlattice reflections in X-ray reflectivity and their energy dependence in resonant soft X-ray reflectivity measurements show that PFP and PEN MLs indeed alternate even though the coherent ordering is lost after ~ 4 ML. The observed lattice spacing of 15.9 Å in the superlattice is larger than in pure PEN and PFP films, presumably because of more upright standing molecules and lack of interdigitation between the incommensurate crystalline PEN and PFP layers. The findings are important for the development of novel organic quantum optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Control of octahedral rotations in (LaNiO{sub 3}){sub n}/(SrMnO{sub 3}){sub m} superlattices.

Oxygen octahedral rotations have been measured in short-period (LaNiO{sub 3}){sub n}/(SrMnO{sub 3}){sub m} superlattices using synchrotron diffraction. The in-plane and out-of-plane bond angles and lengths are found to systematically vary with superlattice composition. Rotations are suppressed in structures with m > n, producing a nearly unrotated form of LaNiO{sub 3}. Large rotations are present in structures with m < n, leading to reduced bond angles in SrMnO{sub 3}. The metal-oxygen-metal bond lengths decrease as rotations are reduced, in contrast to behavior previously observed in strained, single-layer films. This result demonstrates that superlattice structures can be used to stabilize nonequilibrium octahedral behavior in a manner distinct from epitaxial strain, providing a novel means to engineer the electronic and ferroic properties of oxide heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Dramatic enhancement of near-infrared intersubband absorption in c-plane AlInN/GaN superlattices

We report substantial improvement of near-infrared (2–2.6 μm) intersubband absorption in c-plane AlInN/GaN superlattices grown by molecular beam epitaxy. Progress was obtained through optimization of AlInN growth conditions using an AlInN growth rate of 0.9-nm/min at substrate temperature of 550 °C, as well as by judiciously placing the charge into two delta-doping sheets. Structural characterization suggests that AlInN crystal quality is enhanced and interface roughness is reduced. Importantly, near-infrared absorption data indicate that the optical quality of the AlInN/GaN superlattices is now comparable with that of AlN/GaN superlattices designed to exploit near-infrared intersubband transitions.

Shirazi-HD, M.↗
DOE OSTI2018

Band-Gap Reduction in ( Bi Cr O 3 ) m / ( Bi Fe O 3 ) n Superlattices: Designing Low-Band-Gap Ferroelectrics

Ferroelectric BiFeO 3 is promising for photovoltaic applications, especially in regard to the exploitation of ferroelectric photovoltaic effects for charge separation. However, its large band gap limits efficient sunlight absorption. Here, we demonstrate a new strategy to effectively tune the band gap of tetragonal BiFeO 3 via superlattice structuring with the ferroelectric BiCrO 3 . The (BiCrO 3 ) m /(BiFeO 3 ) n superlattices are found to exhibit conventional ferroelectric properties, but low fundamental band gaps, smaller than either of the parent materials. First-principles calculations reveal that the unexpected band-gap reduction is induced by charge reconstruction due to lattice strain, octahedral distortion, and polarization discontinuity at the BiCrO3-BiFeO 3 interfaces. Ultimately, these results provide a new strategy, in the form of superlattice structuring, which could open the door to the creation of efficient ferroelectric photovoltaics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗