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All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows. ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, were grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals were characterized extensively to correlate the grown crystal properties with the growth conditions. The following are the research progress in the past two years. In-situ monitoring of partial pressure by optical absorption technique and visual observation of the growing crystal were performed during vapor growth of ZnSe. Low-temperature photoluminescence (PL) spectra and glow discharge mass spectroscopy (GDMS) were measured on ZnSe starting materials provided by various vendors and on bulk crystals grown from these starting materials by physical vapor transport (PVT) to study the effects of purification and contamination during crystal growth process. Optical characterization was performed on wafers sliced from the grown crystals of ZnSe, ZnTe and ZnSe(1-x),Te(x), (0<x<0.4). Energy band gaps at room temperature were determined from optical transmission measurements and a best fit curve to the band gap vs. composition, x, data gives a bowing parameter of 1.45. Low-temperature photoluminescence (PL) spectra of ZnSe and ZnTe were dominated by near band edge emissions and no deep donor-acceptor pairs were observed. The PL spectrum exhibited a broad emission for the ZnSe(1-x),Te(x), samples, 0.09<x<0.39. The single broad PL emission spectra and the spectra measured as a function of temperature were interpreted as being associated with the exciton bound to Te clusters because of the high Te content in these samples. To validate numerical codes, in-situ monitoring during the PVT of HgI2 was designed. Optical absorption spectra of the vapor phase over HgI2 were measured for wavelengths between 200 and 600nm at sample temperatures between 349 and 610K. The Beer's Law constants for 15 wavelengths between 200 and 440 nm were determined. From these constants the vapor pressure of HgI2 was established as a function of temperature for the liquid and the solid Beta-phases To characterize the growth conditions during the PVT growth of In-doped ZnSe the optical absorbance of the vapor phase over the In-Se system were measured and were used to obtain the partial pressures of Se2(g) and In2Se(g).

Su, Ching-Hua↗
NASA NTRS2002

Field-Sensitive Materials for Optical Applications

The purpose of investigation is to develop the fundamental materials and fabrication technology for field-controlled spectrally active optics that are essential for industry, NASA, and DOD (Department of Defense) applications such as: membrane optics, filters for LIDARs (Light Detection and Ranging), windows for sensors and probes, telescopes, spectroscopes, cameras, light valves, light switches, flat-panel displays, etc. The proposed idea is based on the quantum-dots (QD) array or thin-film of field-sensitive Stark and Zeeman materials and the bound excitonic state of organic crystals that will offer optical adaptability and reconfigurability. Major tasks are the development of concept demonstration article and test data of field-controlled spectrally smart active optics (FCSAO) for optical multi-functional capabilities on a selected spectral range.

Choi, Sang H.↗
NASA NTRS2003

Production of Pions in pA-collisions

Accurate knowledge of pion production cross section in PA-collisions is of interest for astrophysics, CR physics, and space radiation studies. Meanwhile, pion production in pA-reactions is often accounted for by simple scaling of that for pp-collisions, which is not enough for many real applications. We evaluate the quality of existing parameterizations using the data and simulations with the Los Alamos version of the Quark-Gluon String Model code LAQGSM and the improved Cascade-Exciton Model code CEM2k. The LAQGSM and CEM2k models have been shown to reproduce well nuclear reactions and hadronic data in the range 0.01-800 GeV/nucleon.

Moskalenko, I. V.↗
NASA NTRS2002

CEM2k and LAQGSM Codes as Event-Generators for Space Radiation Shield and Cosmic Rays Propagation Applications

Space radiation shield applications and studies of cosmic ray propagation in the Galaxy require reliable cross sections to calculate spectra of secondary particles and yields of the isotopes produced in nuclear reactions induced both by particles and nuclei at energies from threshold to hundreds of GeV per nucleon. Since the data often exist in a very limited energy range or sometimes not at all, the only way to obtain an estimate of the production cross sections is to use theoretical models and codes. Recently, we have developed improved versions of the Cascade-Exciton Model (CEM) of nuclear reactions: the codes CEM97 and CEM2k for description of particle-nucleus reactions at energies up to about 5 GeV. In addition, we have developed a LANL version of the Quark-Gluon String Model (LAQGSM) to describe reactions induced both by particles and nuclei at energies up to hundreds of GeVhucleon. We have tested and benchmarked the CEM and LAQGSM codes against a large variety of experimental data and have compared their results with predictions by other currently available models and codes. Our benchmarks show that CEM and LAQGSM codes have predictive powers no worse than other currently used codes and describe many reactions better than other codes; therefore both our codes can be used as reliable event-generators for space radiation shield and cosmic ray propagation applications. The CEM2k code is being incorporated into the transport code MCNPX (and several other transport codes), and we plan to incorporate LAQGSM into MCNPX in the near future. Here, we present the current status of the CEM2k and LAQGSM codes, and show results and applications to studies of cosmic ray propagation in the Galaxy.

Mashnik, S. G.↗
NASA NTRS2003

Evaluation of Production Cross Sections of Li, Be, B in CR

Accurate evaluation of the production cross section of light elements is important for models of cosmic ray (CR) propagation, galactic chemical evolution, and cosmological studies. However, the experimental spallation cross section data are scarce and often unavailable to CR community while semi-empirical systematics are frequently wrong by a significant factor. Running sophisticated nuclear codes is not an option of choice for everyone either. We use the Los Alamos versions of the Quark-Gluon String Model code LAQGSM and the improved Cascade-Exciton Model code CEM2k together with all available data from Los Alamos Nuclear Laboratory (LANL) nuclear database to produce evaluated production cross sections of isotopes of Li, Be, and B suitable for astrophysical applications. The LAQGSM and CEM2k models have been shown to reproduce well nuclear reactions and hadronic data in the range 0.01-800 GeV/nucleon.

Moskalenko, I. V.↗
NASA NTRS2005

Single Wall Carbon Nanotube-polymer Solar Cells

Investigation of single wall carbon nanotube (SWNT)-polymer solar cells has been conducted towards developing alternative lightweight, flexible devices for space power applications. Photovoltaic devices were constructed with regioregular poly(3-octylthiophene)-(P3OT) and purified, >95% w/w, laser-generated SWNTs. The P3OT composites were deposited on ITO-coated polyethylene terapthalate (PET) and I-V characterization was performed under simulated AM0 illumination. Fabricated devices for the 1.0% w/w SWNT-P3OT composites showed a photoresponse with an open-circuit voltage (V(sub oc)) of 0.98 V and a short-circuit current density (I(sub sc)) of 0.12 mA/sq cm. Optimization of carrier transport within these novel photovoltaic systems is proposed, specifically development of nanostructure-SWNT complexes to enhance exciton dissociation.

Bailey, Sheila G.↗
NASA NTRS2003

Synthesis and Characterization of Chalcopyrite (CuInS2 and CuhInSe2) Colloidal Nanoparticles for Optoelectronic Applications via Low-Temperature Pyrolysis of Single-Source Precursors

Nanocrystalline (or quantum dot) materials hold potential as components of next-generation photovoltaic (PV) devices. The inclusion of quantum dots in PV devices has been proposed as a means to improve the efficiency of photon conversion (quantum dot solar cell), enable low-cost deposition of thin-films, provide sites for exciton dissociation, and pathways for electron transport. Quantum dots are also expected to be more resistant to degradation from electron, proton, and alpha particle radiation than the corresponding bulk material, a requirement for use in space solar ~sells. Chalcopyrite nanocrystals can be produced by low-temperature thermal decomposition of single-source precursors such as (PR3)2CuIn(ER')4 (R = Ph, R' = Et, E = S; R = R' = Ph, E = Se). Single-source precursors are molecules which contain all the necessary elements for synthesis of a desired material. Thermal decomposition of the precursor results in the formation of material with the correct stoichiometry as a nanocrystalline powder or a thin film, often at significantly lower temperatures than those typically employed for thin-film deposition by multi-source evaporation techniques, typically less than 500 C. We show that CuInSz and CuInSe2 nanocrystals can be synthesized from the precursors at temperatures as low as 250 C. The nanocrystals are characterized by optical spectroscopy, X-ray diffraction, and electron microscopy.

Castro, S. L.↗
NASA NTRS2005

Influence of Growth Parameters and Annealing on Properties of MBE Grown GaAsSbN SQWs

In this paper we report the growth of GaAsSbN/GaAs single quantum well (SQW) heterostructures by molecular beam epitaxy (MBE) and their properties. A systematic study has been carried out to determine the effect of growth conditions, such as the source shutter opening sequence and substrate temperature, on the structural and optical properties of the layers. The substrate temperatures in the range of 450-470 C were found to be optimal. Simultaneous opening of the source shutters (SS) resulted in N incorporation almost independent of substrate temperature and Sb incorporation higher at lower substrate temperatures. The effects of ex-situ annealing in nitrogen ambient and in-situ annealing under As ovepressure on the optical properties of the layers have also been investigated. A significant increase in photoluminescence (PL) intensity with reduced full width at half maxima (FWHM) in conjunction with a blue shift in the emission energy was observed on 10 annealing the samples. In in-situ annealed samples, the PL line shapes were more symmetric and the temperature dependence of the PL peak energy indicated significant decrease in the exciton localization energy as exhibited by a less pronounced S-shaped curve. The inverted S-shaped curve observed in the temperature dependence of PL FWHM is also discussed. 1.61 micrometer emission with FWHM of 25 meV at 20K has been obtained in in-situ annealed GaAsSbN/GaAs SQW grown at 470 C by SS.

Wu, Liangjin↗
NASA NTRS2007

Workshop II: Nanotechnology and Advanced Cell Concepts

Workshop focused on few emerging concepts(beyond tandem cells): 1. Engineering incident sun spectrum and transparency losses a) Nano emitters (dot concentrator); b) Surface plasmonics; c) Up converters; d) Down converter. 2. Intermediate band solar cells a) Efficiency projections (detail energy balance projections); b) Inserting 0,1 and 2D semiconductor structures in solar cells 3. Polymer and hybrid cells a) Nanotubes/dot polymers; b) Exciton dissociation.

Source record↗
NASA NTRS2003

Nanostructured Materials for Solar Cells

The use of both inorganic and organic nanostructured materials in producing high efficiency photovoltaics is discussed in this paper. Recent theoretical results indicate that dramatic improvements in device efficiency may be attainable through the use of semiconductor quantum dots in an ordinary p-i-n solar cell. In addition, it has also recently been demonstrated that quantum dots can also be used to improve conversion efficiencies in polymeric thin film solar cells. A similar improvement in these types of cells has also been observed by employing single wall carbon nanotubes. This relatively new carbon allotrope may assist both in the disassociation of excitons as well as carrier transport through the composite material. This paper reviews the efforts that are currently underway to produce and characterize these nanoscale materials and to exploit their unique properties.

Bailey, Sheila↗
NASA NTRS2017

Organic Matter in Extraterrestrial Water-Bearing Salt Crystals

Introduction: Direct samples of early Solar System fluids are present in two thermally-metamorphosed ordinary chondrite regolith breccias (Monahans (1998) [H5] and Zag [H3-6]), which were found to contain brine-bearing halite (NaCl) crystals that have been added to the regolith of an S-type asteroid following asteroidal metamorphism [1, 2]. The brine-bearing halite grains were proposed to be formed on an icy C-type asteroids (possibly Ceres), and transferred to an S-type asteroid via cryovolcanic event(s) [3]. A unique aspect of these halites is that they contain abundant organic rich solid inclusions hosted within the halites alongside the water inclusions. Methods: We analyzed in detail the compositions of the organic solids and the amino acid content of the halite crystals with two-step laser desorption/laser ionization mass spectrometry (L(sup 2) MS), Raman spectroscopy, X-ray absorption near edge structure (XANES), nanoscale secondary ion mass spectrometry (NanoSIMS), and ultra-performance liquid chromatography fluorescence detection and quadrupole time of flight hybrid mass spectrometry (UPLC-FD/QToF-MS). Results and Discussion: The L(sup 2) MS results show signatures of low-mass polyaromatic hydro-carbons (PAHs) indicated by sequences of peaks separated by 14 atomic mass units (amu) due to successive addition of methylene (CH2) groups to the PAH skeletons [4]. Raman spectra of the micron-sized solid inclusions of the halites indicate the presence of abundant and highly variable organic matter that include a mixture of short-chain aliphatic compounds and macromolecular carbon. C-XANES analysis identified C-rich areas with peaks at 285.0 eV (aromatic C=C) and 286.6 eV (vinyl-keto C=O). However, there is no 1s-sigma* exciton peak (291.7 eV) that is indicative of the development of graphene structure [5], which suggests the organics were synthesized cold. Na-noSIMS analyses show C-rich and N-rich areas that exhibit similar isotopic values with that of the IOM in the unweathered CR chondrites and less metamorphosed meteorites [6], and are moderately enriched in N-15 (delta N-15 = 106.1-164.5 per mille). The total amino acid distribution and abundance of the Zag matrix (approximately 1,940 parts per billion [ppb]) is comparable to other ordinary chondrites (60-3,330 ppb) [7, 8]. While the Zag matrix is gamma-ABA and EACA-deficient, the halite is shown to exhibit an opposite trend and is almost depleted in amino acids. The striking difference in the amino acid contents between the halite and matrix indicates their separate synthetic origins. Conclusion: Abundant, primitive, and highly-diverse N-15-rich organic compounds were detected in brine-water bearing halite crystals that were synthesized on a cryovolcanically-active asteroid. Our study suggests that the asteroidal parent body where the halite precipitated, potentially Ceres, is a host to abundance large variety organic precursors. Insoluble organic matter and amino acids can be synthesized from similar organic precusors under hydrous conditions [9].We envision that similar organic synthetic processes could have occurred on Ceres that synthesized organic solids as well as biologically relevant molecules.

Chan, Q. H. S.↗
NASA NTRS2018

A D- and N-15-Rich Micrometer-Sized Aggregate of Organic Matter in a Xenolithic Clast from the Zag Ordinary Chondrite

The nature and origin of extraterrestrial organic matter are still under debate despite the significant progress in the analyses and experimental approaches in this field over the last five decades. Xenolithic clasts are often found in a wide variety of meteorite groups, some of which contain exotic organic matter (OM). The Zag meteorite is a thermally-metamorphosed H ordinary chondrite. It contains a primitive xenolithic clast that has been proposed to have originated from Ceres, which was accreted to the Zag host asteroid after metamorphism. The cm-sized clast contains abundant large carbon-rich (mostly organic) grains or aggregates up to 20 microns. Such large OM grains are unique among astromaterials with respect to the size. Here we report organic and isotope analyses of a large (approx.10 microns) aggregate of solid OM in the Zag clast. The X-ray micro-spectroscopic technique revealed that the OM has sp2 bonded carbon with no other functional groups nor graphitic feature (1s-sigma exciton), and thus it is distinguished from most of the OM in carbonaceous meteorites. The apparent absence of functional groups in the OM suggests that it is composed of hydrocarbon networks with less heteroatoms, and therefore the OM aggregate is similar to hydrogenated amorphous carbon (HAC). The OM aggregate has high D/H and 15N/14N ratios, suggesting that it originated in a very cold environment such as the interstellar medium or outer region of the solar nebula, while the OM is embedded in carbonate-bearing matrix resulting from aqueous activities. Thus the high D/H ratio must have survived the extensive late-stage aqueous processing. It is not in the case for OM in carbonaceous chondrites of which the D/H ratio was reduced by the alteration via the D-H exchange of water. It indicates that both the OM precursors and the water had high D/H ratios, similar to the water in Enceladus. Our results support the idea that the clast originated from Ceres, or at least, a hydrovolcanically active body similar to Ceres, and further imply that Ceres originally formed in the outer Solar System and migrated to the main belt asteroid region as suggested by the "Grand tack" scenario.

Kebukawa, Yoko↗
NASA NTRS2018

Heating Experiments of the Tagish Lake Meteorite: Investigation of the Effects of Short-Term Heating on Chondritic Organics

We present in this study the effects of short-term heating on organics in the Tagish Lake meteorite and how the difference in the heating conditions can modify the organic matter (OM) in a way that complicates the interpretation of a parent body's heating extent with common cosmo thermometers. The kinetics of short-term heating and its influence on the organic structure are not well understood, and any study of OM is further complicated by the complex alteration processes of the thermally metamorphosed carbonaceous chondrites - potential analogues of the target asteroid Ryugu of the Hayabusa2 mission - which had experienced post-hydration, short-duration local heating. In an attempt to understand the effects of short-term heating on chondritic OM, we investigated the change in the OM contents of the experimentally heated Tagish Lake meteorite samples using Raman spectroscopy, scanning transmission X-ray microscopy utilizing X-ray absorption near edge structure spectroscopy, and ultra-performance liquid chromatography fluorescence detection and quadrupole time of flight hybrid mass spectrometry. Our experiment suggests that graphitization of OM did not take place despite the samples being heated to 900 degrees Centigrade for 96 hours, as the OM maturity trend was influenced by the nature of the OM precursor, such as the presence of abundant oxygenated moieties. Although both the intensity of the 1s-sigma σ* exciton cannot be used to accurately interpret the peak metamorphic temperature of the experimentally heated Tagish Lake sample, the Raman graphite band widths of the heated products significantly differ from that of chondritic OM modified by long-term internal heating.

Chan, Queenie Hoi Shan↗
NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗