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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Electronic Durability of Flexible Transparent Films from Type-Specific Single-Wall Carbon Nanotubes

The coupling between mechanical flexibility and electronic performance is evaluated for thin films of metallic and semiconducting single-wall carbon nanotubes (SWCNTs) deposited on compliant supports. Percolated networks of type-purified SWCNTs are assembled as thin conducting coatings on elastic polymer substrates, and the sheet resistance is measured as a function of compression and cyclic strain through impedance spectroscopy. The wrinkling topography, microstructure and transparency of the films are independently characterized using optical microscopy, electron microscopy, and optical absorption spectroscopy. Thin films made from metallic SWCNTs show better durability as flexible transparent conductive coatings, which we attribute to a combination of superior mechanical performance and higher interfacial conductivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Electronic structure and optical properties of Ag{sub 3}PO{sub 4} photocatalyst calculated by hybrid density functional method

The electronic structure and optical properties of Ag{sub 3}PO{sub 4} were studied by hybrid density functional theory. The results indicated that the band gap is 2.43 eV, which agrees well with the experimental value of 2.45 eV. The conduction bands of Ag{sub 3}PO{sub 4} are mainly attributable to Ag 5s and 5p states, while the valence bands are dominated by O 2p and Ag 4d states. The highest valence band edge potential was 2.67 V (vs. normal hydrogen electrode), which has enough driving force for photocatalytic water oxidation and pollutants degradation. The optical absorption spectrum showed that Ag{sub 3}PO{sub 4} is a visible light response photocatalyst.

36 MATERIALS SCIENCE↗
DOE OSTI2014

First-principles insights into interaction of CO, NO, and HCN with Ag{sub 8}

We use static as well as time-dependent first-principles computations to study interaction of the CO, NO, and HCN molecules with the Ag{sub 8} nanocluster. The many-body based GW correction is applied for accurate description of the highest occupied (HOMO) and the lowest unoccupied (LUMO) molecular orbital levels. It is argued that the adsorption of these molecules changes the stable structure of Ag{sub 8} from Td to the more chemically active D{sub 2d} symmetry. We discuss that the CO, NO, and HCN molecules prefer to adsorb on the atom of the cluster with significant contribution to both HOMO and LUMO, for the accomplishment of the required charge transfers in the systems. The charge back donation is found to leave an excess energy of about 110 meV on the NO molecular bond, evidencing potential application of silver clusters for NO reduction. It is argued that CO and specially NO exhibit strong physical interaction with the silver cluster and hence significantly modify the electronic and optical properties of the system, while HCN makes very week physical bonds with the cluster. The optical absorption spectra of the Ag{sub 8} cluster before and after molecule adsorption are computed and a nontrivial red shift is observed in the NO and HCN adsorbed clusters.

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

Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic band structure of ZnO-rich highly mismatched ZnO{sub 1−x}Te{sub x} alloys

We synthesized ZnO{sub 1−x}Te{sub x} alloys with Te composition x < 0.23 by using pulsed laser deposition. Alloys with x < 0.06 are crystalline with a columnar growth structure while samples with higher Te content are polycrystalline with random grain orientation. Electron microscopy images show a random distribution of Te atoms with no observable clustering. We found that the incorporation of a small concentration of Te (x ∼ 0.003) redshifts the ZnO optical absorption edge by more than 1 eV. The minimum band gap obtained in this work is 1.8 eV for x = 0.23. The optical properties of the alloys are explained by the modification of the valence band of ZnO, due to the anticrossing interactions of the localized Te states with the ZnO valence band extended states. Hence, the observed large band gap reduction is primarily originating from the upward shift of the valence band edge. We show that the optical data can be explained by the band anticrossing model with the localized level of Te located at 0.95 eV above the ZnO valence band and the band anticrossing coupling constant of 1.35 eV. These parameters allow the prediction of the compositional dependence of the band gap as well as the conduction and the valence band offsets in the full composition range of ZnO{sub 1−x}Te{sub x} alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical nonlinearities of colloidal InP@ZnS core-shell quantum dots probed by Z-scan and two-photon excited emission

Spectrally resolved nonlinear optical properties of colloidal InP@ZnS core-shell quantum dots of various sizes were investigated with the Z-scan technique and two-photon fluorescence excitation method using a femtosecond laser system tunable in the range from 750 nm to 1600 nm. In principle, both techniques should provide comparable results and can be interchangeably used for determination of the nonlinear optical absorption parameters, finding maximal values of the cross sections and optimizing them. We have observed slight differences between the two-photon absorption cross sections measured by the two techniques and attributed them to the presence of non-radiative paths of absorption or relaxation. The most significant value of two-photon absorption cross section σ{sub 2} for 4.3 nm size InP@ZnS quantum dot was equal to 2200 GM, while the two-photon excitation action cross section σ{sub 2}Φ was found to be 682 GM at 880 nm. The properties of these cadmium-free colloidal quantum dots can be potentially useful for nonlinear bioimaging.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optical Properties of Spiroid C{sub 300}

Calculation results of the electronic spectrum of carbon nanospiroid C{sub 300} are presented. The π-electron structure of the spiroid is calculated using the strong coupling method, in which the matrix element of the exchange interaction of neighboring electrons (the resonance integral) is considered as being dependent on the local curvature of the spiroid surface. The optical absorption coefficient is calculated in the framework of the Tautz model and the result is compared with experimental and astrophysical observational data. The calculated and experimental data are in good agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Comparison of surface vacuum ultraviolet emissions with resonance level number densities. I. Argon plasmas

Vacuum ultraviolet (VUV) photons emitted from excited atomic states are ubiquitous in material processing plasmas. The highly energetic photons can induce surface damage by driving surface reactions, disordering surface regions, and affecting bonds in the bulk material. In argon plasmas, the VUV emissions are due to the decay of the 1s{sub 4} and 1s{sub 2} principal resonance levels with emission wavelengths of 104.8 and 106.7 nm, respectively. The authors have measured the number densities of atoms in the two resonance levels using both white light optical absorption spectroscopy and radiation-trapping induced changes in the 3p{sup 5}4p→3p{sup 5}4s branching fractions measured via visible/near-infrared optical emission spectroscopy in an argon inductively coupled plasma as a function of both pressure and power. An emission model that takes into account radiation trapping was used to calculate the VUV emission rate. The model results were compared to experimental measurements made with a National Institute of Standards and Technology-calibrated VUV photodiode. The photodiode and model results are in generally good accord and reveal a strong dependence on the neutral gas temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Influence of π-conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

Low-cost chemical engineering of two-dimensional layered hybrid halide perovskite structures allows for the design of hybrid semiconductor quantum wells with tailored room-temperature excitonic optical absorption, emission, and charge carrier transport properties. Here density functional theory and the Bethe-Salpeter equation are used to predict the electronic structure and optical response of layered perovskites with two representative single-ring conjugated organic spacers, ammonium-propyl-imidazole (API) and 2-phenethylammonium (PEA). The inorganic perovskite quantum well properties are further tuned by analyzing the effect of halogen (X = I, Br, Cl) substitution. We found that visible light absorption occurs primarily within the perovskite layer and that UV light absorption induces partial electron-hole separation between layers. In addition, a strong exciton binding energy and influence on absorption spectrum is found by solving the Bethe-Salpeter equation. Our results suggest that further engineering is necessary beyond the single-ring limit, by introducing more conjugated rings and/or heavier nuclei into the organic spacer. This is a promising future direction to achieve photoinduced charge separation and more generally hybrid heterostructures with attractive optoelectronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Size effect on the electronic and optical band gap of CdSe QD

Present paper deals with a critical and comprehensive analysis of the dependence of photo emission (PE) electronic band gap and optical absorption (OA) excitonic band gap on the size of CdSe QD, via connecting it with excitonic absorbance wavelength. Excitonic absorbance wavelength is determined through an empirical fit of established experimental evidences. Effective excitonic charge and Bohr radius is determined as a function of size. Increase in size of the CdSe QD results in greater Bohr radius and smaller effective excitonic charge. Excitonic binding energy as a degree of size of QD is also calculated which further relates with the difference in PE electronic and OA optical band gaps. It is also shown that with increase in size of CdSe QD, the excitonic binding energy decreases which consequently increases differences in two band gaps. Our results are very well comparable with the established results. Explanation for the origin of the unusual optical properties of CdSe QD has been also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Enhanced optophysical properties of poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3] thiadiazol-4,8-diyl)] via addition of TiO{sub 2} nanoparticles

This work investigated the effect on 5 wt% addition of TiO{sub 2} nanoparticles (NPs) on the optical absorption characteristics of Poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3] thiadiazol-4,8-diyl)] (F8BT). Both materials were mixed using solution blending method and then spin coated onto ITO-coated glass substrate at 1000 rpm for 30s. The optical properties of the nanocomposite were determined using UV-Vis spectroscopy. Compares to pristine film, the absorption peak of the nanocomposite film improved and shifted to longer wavelength indicating reduction in the direct and indirect band gaps. Better optophysical properties of F8BT/TiO{sub 2} nanocomposites is believed due to compatible band structures and efficient charge trapping effect displayed by the NPs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS 2 ) nanoribbons: Density functional vs. many body theory

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS 2 ) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS 2 nanoribbons.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Characterization of silver/polystyrene nanocomposites prepared by in situ bulk radical polymerization

Graphical abstract: - Highlights: • Synthesis and characterization of polystyrene nanocomposites based on Ag nanoparticles. • The glass transition temperature decreased in nanocomposites with respect to the pure polymer. • Resistance of the polymer to thermal degradation enhanced with Ag nanoparticles content. - Abstract: Nanocomposites (NCs) with different content of silver nanoparticles (Ag NPs) embeded in polystyrene (PS) matrix were prepared by in situ bulk radical polymerization. The nearly monodisperse Ag NPs protected with oleylamine were synthesized via organic solvo-thermal method and further used as a filler. The as-prepared spherical Ag NPs with diameter of 7.0 ± 1.5 nm were well dispersed in the PS matrix. The structural properties of the resulting Ag/PS NCs were characterized by transmission electron microscope (TEM) and Fourier transform infrared (FTIR) spectroscopy, while optical properties were characterized using optical absorption measurements. The gel permeation chromatography (GPC) measurements showed that the presence of Ag NPs stabilized with oleylamine has no influence on the molecular weight and polydispersity of the PS matrix. The influence of silver content on the thermal properties of Ag/PS NCs was investigated by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The results indicated that resistance of PS to thermal degradation was improved upon incorporation of Ag NPs. The Ag/PS NCs have lower glass transition temperatures than neat PS because loosely packed oleylamine molecules at the interface caused the increase of free volume and chain segments mobility near the surface of Ag NPs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modified chemical synthesis of porous α-Sm{sub 2}S{sub 3} thin films

Highlights: • A novel chemical route to prepare α-Sm{sub 2}S{sub 3} thin films. • A porous honeycomb like morphology of the α-Sm{sub 2}S{sub 3} thin film. • An application of α-Sm{sub 2}S{sub 3} thin film toward its supercapacitive behaviour. - Abstract: The paper reports synthesis of porous α-Sm{sub 2}S{sub 3} thin films using modified chemical synthesis, also known as successive ionic layer adsorption and reaction (SILAR) method. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), wettability and ultraviolet–visible spectroscopy (UV–vis) techniques are used for the study of structural, elemental, morphological and optical properties of α-Sm{sub 2}S{sub 3} films. An orthorhombic crystal structure of α-Sm{sub 2}S{sub 3} is resulted from XRD study. The SEM and AFM observations showed highly porous α-Sm{sub 2}S{sub 3} film surface. An optical band gap of 2.50 eV is estimated from optical absorption spectrum. The porous α-Sm{sub 2}S{sub 3} thin film tuned for supercapacitive behaviour using cyclic voltammetry and galvanostatic charge discharge showed a specific capacitance and energy density of 294 Fg{sup –1} and 48.9 kW kg{sup –1}, respectively in 1 M LiClO{sub 4}–propylene carbonate electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Semiconductor-based Multilayer Selective Solar Absorber for Unconcentrated Solar Thermal Energy Conversion

Solar thermal energy conversion has attracted substantial renewed interest due to its applications in industrial heating, air conditioning, and electricity generation. Achieving stagnation temperatures exceeding 200 °C, pertinent to these technologies, with unconcentrated sunlight requires spectrally selective absorbers with exceptionally low emissivity in the thermal wavelength range and high visible absorptivity for the solar spectrum. In this Communication, we then report a semiconductor-based multilayer selective absorber that exploits the sharp drop in optical absorption at the bandgap energy to achieve a measured absorptance of 76% at solar wavelengths and a low emittance of approximately 5% at thermal wavelengths. In field tests, we obtain a peak temperature of 225 °C, comparable to that achieved with state-of-the-art selective surfaces. Furthemore, with straightforward optimization to improve solar absorption, our work shows the potential for unconcentrated solar thermal systems to reach stagnation temperatures exceeding 300 °C, thereby eliminating the need for solar concentrators for mid-temperature solar applications such as supplying process heat

14 SOLAR ENERGY↗
DOE OSTI2015

Designing interchain and intrachain properties of conjugated polymers for latent optical information encoding

Building molecular-design insights for controlling both the intrachain and the interchain properties of conjugated polymers (CPs) is essential to determine their characteristics and to optimize their performance in applications. However, most CP designs have focused on the conjugated main chain to control the intrachain properties, while the design of side chains is usually used to render CPs soluble, even though the side chains critically affect the interchain packing. Here, we present a straightforward and effective design strategy for modifying the optical and electrochemical properties of diketopyrrolopyrrole-based CPs by controlling both the intrachain and interchain properties in a single system. The synthesized polymers, P1, P2 and P3, show almost identical optical absorption spectra in solution, manifesting essentially the same intrachain properties of the three CPs having restricted effective conjugation along the main chain. However, the absorption spectra of CP films are gradually tuned by controlling the interchain packing through the side-chain design. Here, based on the tailored optical properties, we demonstrate the encoding of latent optical information utilizing the CPs as security inks on a silica substrate, which reveals and conceals hidden information upon the reversible aggregation/deaggregation of CPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugation approach

We have demonstrated a rational two-dimensional (2D) conjugation approach towards achieving panchromatic absorption of small molecules. Furthermore, by extending the conjugation on two orthogonal axes of an electron acceptor, namely, bay-annulated indigo (BAI), the optical absorptions could be tuned independently in both high- and low-energy regions. The unconventional modulation of the high-energy absorption is rationalized by density functional theory (DFT) calculations. Finally, we determine that a 2D tuning strategy provides novel guidelines for the design of molecular materials with tailored optoelectronic properties.

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

Synthesis and characterization of visible-active molybdenum disulfide (2H-MoS{sub 2}) nanospheres

In current study, a novel 2H-MoS{sub 2} nanospheres were successfully synthesized and underwent structural- as well as optical-property characterizations. The MoS{sub 2} were prepared by one pot hydrothermal approach through adopting L-cysteine as environmentally-benignchalcogenide precursor. TEM image shows that the as-synthesized MoS{sub 2} appear to be spherical in shape with size distribution in the range of 120 nm – 180 nm. HRTEM lattice-fringes imaging further elucidate that the interlayer spacing at the edges is equal to be 0.62 nm that correspond to (002) plane stacking. Also, the HRTEM image clearly-illustrate that the internal microstructure of MoS{sub 2} composed of randomly-arrayed alternating layers, which render the postulation that the formation of nanosphere is driven by self-assembly of individual layers into globular morphology. XRD diffractogram that appear to be broad and unresolved reveal the partially crystalline nature of the sample. Optical-absorption spectra depicts the sample is visible active with featureless absorption, which can attribute to indirect transition of the excitions generated. By using Tauc plot, the bandgap energy is determined to be 1.75 eV, which reflect the nanospheres are indeed visible-active nanostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗