Macroscopically aligned nanowire arrays of π-conjugated polymers via shear-enhanced crystallization
The nanoscale structure and macroscopic morphology of π-conjugated polymers are very important for their electronic application.
Materials Science↗
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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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Three-dimensional strain engineering in epitaxial vertically aligned nanocomposite thin films with tunable magnetotransport properties
A novel three-dimensional (3D) framework with integrated lateral and vertical interfaces, enables the power of 3D strain tuning and improves its electrical transport properties.
36 MATERIALS SCIENCE↗
Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation
Hybrid perovskites incorporating conjugated organic cations enable unusual charge carrier interactions among organic and inorganic structural components, but are difficult to prepare as films due to disparate component chemical/physical characteristics (e.g., solubility, thermal stability). In this work, we demonstrate that resonant infrared matrix-assisted pulsed laser evaporation (RIR-MAPLE) mitigates these challenges, enabling facile deposition of lead-halide-based perovskite films incorporating variable-length oligothiophene cations. Density functional theory (DFT) predicts suitable organic and inorganic moieties that form quantum-well-like structures with targeted luminescence or exciton separation/quenching. RIR-MAPLE-deposited films enable confirmation of these predictions by optical measurements, which further display excited state behavior transcending traditional quantum-well models—i.e., with appropriate selection of specially synthesized organic/inorganic moieties, intercomponent carrier transfer efficiently converts excitons from singlet to triplet states in organics for which intersystem crossing cannot ordinarily compete with recombination. These observations demonstrate the uniquely versatile excited-state behavior in hybrid perovskite quantum wells, and the value of integrating DFT, organic synthesis, RIR-MAPLE and spectroscopy for screening/preparing rationally devised complex structures.
36 MATERIALS SCIENCE↗
Shape transformation and self-alignment of Fe-based nanoparticles
New types of functional material structures will emerge if shape and properties are controlled in three-dimensional nanodevices using inkjet printing technology.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Rationalizing energy level alignment by characterizing Lewis acid/base and ionic interactions at printable semiconductor/ionic liquid interfaces
Charge transfer and energy conversion processes at semiconductor/electrolyte interfaces are controlled by local electric field distributions, which can be especially challenging to measure. Furthermore, we leverage the low vapor pressure and vacuum compatibility of ionic liquid electrolytes to undertake a layer-by-layer, ultra-high vacuum deposition of a prototypical ionic liquid EMIM + (1-ethyl-3-methylimidazolium) and TFSI – (bis(trifluoromethylsulfonyl)-imide) on the surfaces of different electronic materials. We consider a case-by-case study between a standard metal (Au) and four printed electronic materials, where interfaces are characterized by a combination of X-ray and ultraviolet photoemission spectroscopies (XPS/UPS). For template-stripped gold surfaces, we observe through XPS a preferential orientation of the TFSI anion at the gold surface, enabling large electric fields (~10 8 eV m –1 ) within the first two monolayers detected by a large surface vacuum level shift (0.7 eV) in UPS.
14 SOLAR ENERGY↗
ZnO–ferromagnetic metal vertically aligned nanocomposite thin films for magnetic, optical and acoustic metamaterials
Magnetoacoustic waves generated in piezoelectric and ferromagnetic coupled nanocomposite films through magnetically driven surface acoustic waves present great promise of loss-less data transmissions.
36 MATERIALS SCIENCE↗
Abnormal in-plane epitaxy and formation mechanism of vertically aligned Au nanopillars in self-assembled CeO 2 –Au metamaterial systems
Metamaterials present great potential in the applications of solar cells and nanophotonics, such as super lenses and other meta devices, owing to their superior optical properties.
36 MATERIALS SCIENCE↗
Shear-aligned large-area organic semiconductor crystals through extended π–π interaction
Small molecule-based organic semiconductors are of broad interest in organic field-effect transistors (OFETs) due to their potential for high crystallinity and electrical performance. The 2D molecule, TIPS-peri-pentacenopentacene (TIPS-PPP), which is the vertical extension of the 1D TIPS-pentacene (TIPS-PEN) molecule, offers a lower bandgap, higher aromaticity, and an enhanced π–π interaction with neighboring molecules in the solid state when compared to TIPS-PEN. However, an in-depth understanding of the relationship between the molecule structure, solid-state molecular packing, and the electronic properties has not been reported due to poor control over the TIPS-PPP crystallite size. In this work, we successfully engineered highly oriented large-area TIPS-PPP crystals through the solution shear coating technique. Additionally, compared with narrow ribbon-like TIPS-PEN crystals, TIPS-PPP crystals can grow centimeters long and over 500 μm wide. TIPS-PPP molecules are less susceptible to forming metastable polymorphs than TIPS-PEN molecules upon fast evaporation. The crystal structure of TIPS-PPP is also thermally stable at 250 °C. Notably, the anisotropic charge carrier mobility of TIPS-PPP crystals is resolved through fabricating bottom-gate top-contact devices, with a hole mobility of 3.1 cm 2 V -1 s -1 along the preferred packing direction. Further device optimization using top-gate bottom-contact devices improved the mobility up to 6.5 cm 2 V -1 s -1 , which is among the highest for pentacene-derivative-based organic semiconductors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations
We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Tailoring the energy level alignment at the Co/Alq{sub 3} interface by controlled cobalt oxidation
We have studied the influence of oxygen exposure at the prototypical interface between cobalt and the organic semiconductor tris(8-hydroxyquinoline)aluminum (III) (Alq{sub 3}) by photoemission spectroscopy. We find that oxidation of the cobalt leads to a gradual suppression of hybrid interface states, to a progressive change in the work function and to a continuous energetic shift of the molecular orbitals towards higher binding energies. Based on these observations, we propose controlled oxidation of the ferromagnetic electrode as an easy and effective possibility to tune the performance of organic spintronics devices.
36 MATERIALS SCIENCE↗
Experimental determination of vacuum-level band alignments of SnS-based solar cells by photoelectron yield spectroscopy
Energy band offsets of SnS-based solar cell structure using various n-type semiconductors, such as CdS, SnS{sub 2}, In{sub 2}S{sub 3}, ZnIn{sub 2}Se{sub 4}, ZnO, and Mg{sub 0.3}In{sub 0.7}O, are evaluated by photoelectron yield spectroscopy. The valence band discontinuities are estimated to be 1.6 eV for both SnS/CdS and SnS/SnS{sub 2}, 0.9 eV for SnS/In{sub 2}S{sub 3}, 1.7 eV for SnS/ZnIn{sub 2}Se{sub 4}, and 1.8 eV for both SnS/ZnO and SnS/Mg{sub 0.3}Zn{sub 0.7}O. Using the valence band discontinuity values and the corresponding energy bandgaps of the layers, energy band diagrams are developed. This study implied a type-I heterostructure, appropriate for SnS-based solar cell, for the ZnIn{sub 2}Se{sub 4} or Mg{sub x}Zn{sub 1−x}O (0 ≤ x ≤ 0.3) interface and type-II for other junctions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Energy level alignment in polymer organic solar cells at donor-acceptor planar junction formed by electrospray vacuum deposition
Using ultraviolet photoelectron spectroscopy (UPS), we have measured the energy level offset at the planar interface between poly(3-hexylthiophene) (P3HT) and C{sub 61}-butyric acid methylester (PCBM). Gradual deposition of PCBM onto spin-coated P3HT in high vacuum was made possible by using electrospray vacuum deposition (EVD). The UPS measurement of EVD-prepared planar interface resulted in the energy level offset of 0.91 eV between P3HT HOMO and PCBM LUMO, which is considered as the upper limit of V{sub oc} of the organic photovoltaic cells.
36 MATERIALS SCIENCE↗
Improvement of the relaxation time and the order parameter of nematic liquid crystal using a hybrid alignment mixture of carbon nanotube and polyimide
We examined the electrooptical properties of a nematic liquid crystal (LC) sample whose substrates were coated with a mixture of carbon nanotube (CNT) and polyimide (PI). The relaxation time of the sample coated with 1.5 wt. % CNT mixture was about 35% reduced compared to the pure polyimide sample. The elastic constant and the order parameter of the CNT-mixture sample were increased and the fast relaxation of LC could be approximated to the mean-field theory. We found the CNT-mixed polyimide formed more smooth surface than the pure PI from atomic force microscopy images, indicating the increased order parameter is related to the smooth surface topology of the CNT-polyimide mixture.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Vertically aligned crystalline silicon nanowires with controlled diameters for energy conversion applications: Experimental and theoretical insights
Vertically orientated single crystalline silicon nanowire (SiNW) arrays with controlled diameters are fabricated via a metal-assisted chemical etching method. The diameter of the fabricated nanowires is controlled by simply varying the etching time in HF/H{sub 2}O{sub 2} electrolytes. The fabricated SiNWs have diameters ranging from 117 to 650 nm and lengths from 8 to 18 μm. The optical measurements showed a significant difference in the reflectance/absorption of the SiNWs with different diameters, where the reflectance increases with increasing the diameter of the SiNWs. The SiNWs showed significant photoluminescence (PL) emission spectra with peaks lying between 380 and 670 nm. The PL intensity increases as the diameter increases and shows red shift for peaks at ∼670 nm. The increase or decrease of reflectivity is coincident with PL intensity at wavelength ∼660 nm. The x-ray diffraction patterns confirm the high crystallinity of the fabricated SiNWs. In addition, the Raman spectra showed a shift in the first order transverse band toward lower frequencies compared to that usually seen for c-Si. Finite difference time domain simulations have been performed to confirm the effect of change of diameter on the optical properties of the nanowires. The simulation results showed good agreement with the experimental results for the SiNWs of different diameters.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Modification of energy band alignment and electric properties of Pt/Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}/Pt thin-film ferroelectric varactors by Ag impurities at interfaces
We report on the effects of Ag impurities at interfaces of parallel-plate Pt/Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}/Pt thin film ferroelectric varactors. Ag impurities occur at the interfaces due to diffusion of Ag from colloidal silver paint used to attach the varactor samples with their back side to the plate heated at 600–750 °C during deposition of Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}. X-ray photoelectron spectroscopy and secondary ion mass spectrometry suggest that amount and distribution of Ag adsorbed at the interfaces depend strongly on the adsorbent surface layer. In particular, Ag preferentially accumulates on top of the Pt bottom electrode. The presence of Ag significantly reduces the barrier height between Pt and Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} leading to an increased leakage current density and, thus, to a severe degradation of the varactor performance.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Valence and conduction band alignment at ScN interfaces with 3C-SiC (111) and 2H-GaN (0001)
In order to understand and predict the behavior of future scandium nitride (ScN) semiconductor heterostructure devices, we have utilized in situ x-ray and ultra-violet photoelectron spectroscopy to determine the valence band offset (VBO) present at ScN/3C-SiC (111) and 2H-GaN (0001)/ScN (111) interfaces formed by ammonia gas source molecular beam epitaxy. The ScN/3C-SiC (111) VBO was dependent on the ScN growth temperature and resistivity. VBOs of 0.4 ± 0.1 and 0.1 ± 0.1 eV were, respectively, determined for ScN grown at 925 °C (low resistivity) and 800 °C (high resistivity). Using the band-gaps of 1.6 ± 0.2 and 1.4 ± 0.2 eV previously determined by reflection electron energy loss spectroscopy for the 925 and 800 °C ScN films, the respective conduction band offsets (CBO) for these interfaces were 0.4 ± 0.2 and 0.9 ± 0.2 eV. For a GaN (0001) interface with 925 °C ScN (111), the VBO and CBO were similarly determined to be 0.9 ± 0.1 and 0.9 ± 0.2 eV, respectively.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Fully quantum state-resolved inelastic scattering of NO(X) + Kr: Differential cross sections and product rotational alignment
Fully quantum state selected and resolved inelastic scattering of NO(X) by krypton has been investigated. Initial Λ-doublet state selection is achieved using an inhomogeneous hexapole electric field. Differential cross sections and even-moment polarization dependent differential cross sections have been obtained at a collision energy of 514 cm{sup −1} for both spin-orbit and parity conserving and changing collisions. Experimental results are compared with those obtained from quantum scattering calculations and are shown to be in very good agreement. Hard shell quantum scattering calculations are also performed to determine the effects of the different parts of the potential on the scattering dynamics. Comparisons are also made with the NO(X) + Ar system.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Orientation and alignment effects in ion-induced fragmentation of water: A triple coincidence study
The technique of recoil ion momentum spectroscopy is employed to determine the complete momentum vectors for three fragment dissociation channels, [D{sub 2}O]{sup (q+2)} → (D{sup +} + D{sup +} + O{sup q+}) with q = 1, 2, or 3 formed in collisions of isolated water molecules with 450 keV Xe{sup 9+} ions. The kinetic energy released in each of these dissociation channels is measured and angular correlations between the fragment momenta are determined. From the angular correlations of the three fragment ions with the direction of the incoming beam, a strong anisotropy in the emission of recoil fragments is reported. It is inferred that the molecular plane prefers to lie orthogonal to the incoming beam direction with certain orientations being more preferred than others and a clear signature of non-coplanar dissociation is also observed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗