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At least 973 records · Page 54

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs 2 AgBiBr 6 , using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

36 MATERIALS SCIENCE↗

Design and Performance of a Spectrometer for Deployment on MISSE 7

A spectrometer for reflectance and transmission measurements of samples exposed to the space environment has been developed for deployment on the Materials on the International Space Station Experiment (MISSE) 7. The instrument incorporates a miniature commercial fiber optic coupled spectrometer with a computer control system for detector operation, sample motion and illumination. A set of three spectrometers were recently integrated on the MISSE7 platform with launch and deployment on the International Space Station scheduled for summer of this year. The instrument is one of many active experiments on the platform. The performance of the instrument prior to launch will be discussed. Data from samples measured in the laboratory will be compared to those from the instrument prior to launch. These comparisons will illustrate the capabilities of the current design. The space environment challenges many materials. When in operation on the MISSE 7 platform, the new spectrometer will provide real time data on the how the space environment affects the optical properties of thermal control paints and optical coatings. Data obtained from comparison of pre and post flight measurements on hundreds of samples exposed on previous MISSE platforms have been reported at these meetings. With the new spectrometer and the ability to correlate measured changes with time on orbit and the occurrence of both natural events and human activities, a better understanding of the processes responsible for degradation of materials in space will be possible.

Pippin, Gary↗

Optical and near infrared photometry of Butcher-Oemler clusters

Rich clusters of galaxies at moderate redshifts (z approx. .3) have a larger proportion of optically blue galaxies than their low redshift counterparts. Spectroscopic examination of the blue galaxies by various authors has shown that the blue galaxies are generally Seyferts, show evidence for recent star formation, or are foreground objects. Unfortunately, spectroscopy is too time consuming to be used on large samples. Thus, we have looked for a way to separate Seyferts, starbursts, ellipticals and nonmembers using photometry alone. Five moderate redshift clusters, Abell numbers 777, 963, 1758, 1961 and 2218, have been observed in the V, R and K bands. We model the spectral energy distributions of various kinds of galaxies found in clusters and derive observed colors. We have modeled the spectral energy distributions (SED) of several kinds of galaxies and compute their colors as a function of redshift. We expect to see ellipticals, spirals, starbursts, post-starburst and Seyfert galaxies. The SED of elliptical and Sbc galaxies was observed by Rieke and Rieke. The SEDs for the starburst galaxies was created by adding a reddened 10(exp 8) year old burst to a spiral galaxy SED. The post-starburst (E+A) galaxy SEDs are composed of a slightly reddened 10(exp 9) year old burst and elliptical galaxy SED. SEDs for the Seyferts were created by adding a v(exp -1.1) power law, and a hot dust thermal spectrum to the Sbc. From the SEDs the colors of galaxies at various redshifts with assorted filters were computed. Lilly & Gunn (1985) have optical and infrared photometry for a sample of galaxies in CL0024+1654 observed spectroscopically by Dressler, Gunn and Schneider (1985). We have used this data to choose the most appropriate SEDs for our starburst and post-starburst models. The most likely explanation for the optically blue colors in most cluster galaxies is star formation. Very few galaxies lie in the Seyfert locus. Abel 1758 has more Seyfert candidates than the other clusters, we observed. It seems possible to roughly sort types of galaxies in clusters by color alone. The cluster population seems to vary considerably between clusters, but our K selected sample has few Seyferts in any cluster.

Shier, Lisa M.↗

Toward higher-radix switches with co-packaged optics for improved network locality in data center and HPC networks [Invited]

In this work, we study the network locality improvements that can be achieved by using co-packaged optics in data center and high-performance computing (HPC) networks. The increased escape bandwidth offered by co-packaged optics can enable switches with speeds of 51.2 Tb/s and beyond. From a network architecture perspective, the key advantages of introducing co-packaged optics at the switch points include the implementation of large-scale topologies of >12,000 end points with 4× higher bisection bandwidth and the reduction of the required number of switches by >40% compared with state-of-the-art approaches. From a network operation perspective, improved network locality and faster operation can be achieved since the higher-radix switches can mitigate the impact of network contention. Placing applications under fewer leaf switches reduces the number of packets that cross the spine switches in a leaf-spine topology. The proposed scheme is evaluated via discrete-event simulations: we initially evaluate the network locality properties of the system by using virtual-machine traces from a production data center, and we subsequently quantify the performance improvements by simulating an all-to-all pattern for a variety of message sizes over a number of nodes. The results suggest that co-packaged optics form a promising solution for keeping up with bandwidth scaling in future networks. The virtual-machine analysis shows that large-scale applications can be placed under up to 50% fewer first-level switches, while the network analysis shows speedups of up to 7.1, which translates to execution time reductions of up to 26% and 42.7% for applications with communication ratios of 0.3 and 0.5, respectively.

99 GENERAL AND MISCELLANEOUS↗

Photonic processing at NASA Ames Research Center

The Photonic Processing group is engaged in applied research on optical processors in support of the Ames vision to lead the development of autonomous intelligent systems. Optical processors, in conjunction with numeric and symbolic processors, are needed to provide the powerful processing capability that is required for many future agency missions. The research program emphasizes application of analog optical processing, where free-space propagation between components allows natural implementations of algorithms requiring a large degree of parallel computation. Special consideration is given in the Ames program to the integration of optical processors into larger, heterogeneous computational systems. Demonstration of the effective integration of optical processors within a broader knowledge-based system is essential to evaluate their potential for dependable operation in an autonomous environment such as space. The Ames Photonics program is currently addressing several areas of interest. One of the efforts is to develop an optical correlator system with two programmable spatial light modulators (SLMs) to perform distortion invariant pattern recognition. Another area of research is optical neural networks, also for use in distortion-invariant pattern recognition.

Ochoa, Ellen↗

MACOS Version 3.31

Version 3.31 of Modeling and Analysis for Controlled Optical Systems (MACOS) has been released. MACOS is an easy-to-use computer program for modeling and analyzing the behaviors of a variety of optical systems, including systems that have large, segmented apertures and are aligned with the technology of wavefront sensing and control. Two previous versions were described in "Improved Software for Modeling Controlled Optical Systems" (NPO-19841) NASA Tech Briefs, Vol. 21, No. 12 (December 1997), page 42 and "Optics Program Modified for Multithreaded Parallel Computing" (NPO-40572) NASA Tech Briefs, Vol. 30, No. 1 (January 2006) page 13a. The present version incorporates the following enhancements over prior versions: a) A powerful system-optimization facility includes algorithms for linear, nonlinear, unconstrained, and constrained optimization of optical systems under a variety of settings. b) There is now enhanced capability to perturb optical components individually and on subsystem levels, and to optimize system performance by adjusting selected individual components as well as subsystems. c) Capabilities for modeling a variety of new optical aperture types have been added. d) Effects of multilayer thin-film coats on optical surfaces can now be taken into account when tracing polarized rays. e) Major software-engineering work was performed to make MACOS more reliable, flexible, and manageable for purposes of maintenance and further development.

Redding, David↗

Interstaple Dithiol Cross-Linking in Au(25)(SR)(18) Nanomolecules: A Combined Mass Spectrometric and Computational Study

A systematic study of cross-linking chemistry of the Au{sub 25}(SR){sub 18} nanomolecule by dithiols of varying chain length, HS-(CH2)n-SH where n = 2, 3, 4, 5, and 6, is presented here. Monothiolated Au{sub 25} has six [RSAuSRAuSR] staple motifs on its surface, and MALDI mass spectrometry data of the ligand exchanged clusters show that propane (C3) and butane (C4) dithiols have ideal chain lengths for interstaple cross-linking and that up to six C3 or C4 dithiols can be facilely exchanged onto the cluster surface. Propanedithiol predominately exchanges with two monothiols at a time, making cross-linking bridges, while butanedithiol can exchange with either one or two monothiols at a time. The extent of cross-linking can be controlled by the Au{sub 25}(SR){sub 18} to dithiol ratio, the reaction time of ligand exchange, or the addition of a hydrophobic tail to the dithiol. MALDI MS suggests that during ethane (C2) dithiol exchange, two ethanedithiols become connected by a disulfide bond; this result is supported by density functional theory (DFT) prediction of the optimal chain length for the intrastaple coupling. Both optical absorption spectroscopy and DFT computations show that the electronic structure of the Au{sub 25} nanomolecule retains its main features after exchange of up to eight monothiol ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inter-staple Dithiol Crosslinking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study

A systematic study of cross-linking chemistry of the Au{sub 25}(SR){sub 18} nanomolecule by dithiols of varying chain length, HS-(CH{sub 2}){sub n}-SH where n = 2, 3, 4, 5, and 6, is presented here. Monothiolated Au{sub 25} has six [RSAuSRAuSR] staple motifs on its surface, and MALDI mass spectrometry data of the ligand exchanged clusters show that propane (C3) and butane (C4) dithiols have ideal chain lengths for interstaple cross-linking and that up to six C3 or C4 dithiols can be facilely exchanged onto the cluster surface. Propanedithiol predominately exchanges with two monothiols at a time, making cross-linking bridges, while butanedithiol can exchange with either one or two monothiols at a time. The extent of cross-linking can be controlled by the Au{sub 25}(SR){sub 18} to dithiol ratio, the reaction time of ligand exchange, or the addition of a hydrophobic tail to the dithiol. MALDI MS suggests that during ethane (C2) dithiol exchange, two ethanedithiols become connected by a disulfide bond; this result is supported by density functional theory (DFT) prediction of the optimal chain length for the intrastaple coupling. Both optical absorption spectroscopy and DFT computations show that the electronic structure of the Au{sub 25} nanomolecule retains its main features after exchange of up to eight monothiol ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Damping Ring R&D at CESR-TA

Accelerators that collide high energy beams of matter and anti-matter are essential tools for the investigation of the fundamental constituents of matter, and the search for new forms of matter and energy. A “Linear Collider” is a machine that would bring high energy and very compact bunches of electrons and positrons (anti-electrons) into head-on collision. Such a machine would produce (among many other things) the newly discovered Higgs particle, enabling a detailed study of its properties. Among the most critical and challenging components of a linear collider are the damping rings that produce the very compact and intense beams of electrons and positrons that are to be accelerated into collision. Hot dilute particle beams are injected into the damping rings, where they are compressed and cooled. The size of the positron beam must be reduced more than a thousand fold in the damping ring, and this compression must be accomplished in a fraction of a second. The cold compact beams are then extracted from the damping ring and accelerated into collision at high energy. The proposed International Linear Collider (ILC), would require damping rings that routinely produce such cold, compact and intense beams. The goal of the Cornell study was a credible design for the damping rings for the ILC. Among the technical challenges of the damping rings; the development of instrumentation that can measure the properties of the very small beams in a very narrow window of time, and mitigation of the forces that can destabilize the beams and prevent adequate cooling, or worse lead to beam loss. One of the most pernicious destabilizing forces is due to the formation of clouds of electrons in the beam pipe. The electron cloud effect is a phenomenon in particle accelerators in which a high density of low energy electrons, build up inside the vacuum chamber. At the outset of the study, it was anticipated that electron cloud effects would limit the intensity of the positron ring, and that an instability associated with residual gas in the beam pipe would limit the intensity of the electron ring. It was also not clear whether the required very small beam size could be achieved. The results of this study are important contributions to the design of both the electron and positron damping rings in which all of those challenges are addressed and overcome. Our findings are documented in the ILC Technical Design Report, a document that represents the work of an international collaboration of scientists. Our contributions include design of the beam magnetic optics for the 3 km circumference damping rings, the vacuum system and surface treatments for electron cloud mitigation, the design of the guide field magnets, design of the superconducting damping wigglers, and new detectors for precision measurement of beam properties. Our study informed the specification of the basic design parameters for the damping rings, including alignment tolerances, magnetic field errors, and instrumentation. We developed electron cloud modelling tools and simulations to aid in the interpretation of the measurements that we carried out in the Cornell Electron-positron Storage Ring (CESR). The simulations provide a means for systematic extrapolation of our measurements at CESR to the proposed ILC damping rings, and ultimately to specify how the beam pipes should be fabricated in order to minimize the effects of the electron cloud. With the conclusion of this study, the design of the essential components of the damping rings is complete, including the development and characterization (with computer simulations) of the beam optics, specification of techniques for minimizing beam size, design of damping ring instrumentation, R&D into electron cloud suppression methods, tests of long term durability of electron cloud coatings, and design of damping ring vacuum system components.

43 PARTICLE ACCELERATORS↗

Computer-Controlled Cylindrical Polishing Process for Large X-Ray Mirror Mandrels

We are developing high-energy grazing incidence shell optics for hard-x-ray telescopes. The resolution of a mirror shells depends on the quality of cylindrical mandrel from which they are being replicated. Mid-spatial-frequency axial figure error is a dominant contributor in the error budget of the mandrel. This paper presents our efforts to develop a deterministic cylindrical polishing process in order to keep the mid-spatial-frequency axial figure errors to a minimum. Simulation software is developed to model the residual surface figure errors of a mandrel due to the polishing process parameters and the tools used, as well as to compute the optical performance of the optics. The study carried out using the developed software was focused on establishing a relationship between the polishing process parameters and the mid-spatial-frequency error generation. The process parameters modeled are the speeds of the lap and the mandrel, the tool s influence function, the contour path (dwell) of the tools, their shape and the distribution of the tools on the polishing lap. Using the inputs from the mathematical model, a mandrel having conical approximated Wolter-1 geometry, has been polished on a newly developed computer-controlled cylindrical polishing machine. The preliminary results of a series of polishing experiments demonstrate a qualitative agreement with the developed model. We report our first experimental results and discuss plans for further improvements in the polishing process. The ability to simulate the polishing process is critical to optimize the polishing process, improve the mandrel quality and significantly reduce the cost of mandrel production

Khan, Gufran S.↗

Implementation and Assessment of Advanced Analog Vector-Matrix Processor

This paper discusses the design and implementation of an analog optical vecto-rmatrix coprocessor with a throughput of 128 Mops for a personal computer. Vector matrix calculations are inherently parallel, providing a promising domain for the use of optical calculators. However, to date, digital optical systems have proven too cumbersome to replace electronics, and analog processors have not demonstrated sufficient accuracy in large scale systems. The goal of the work described in this paper is to demonstrate a viable optical coprocessor for linear operations. The analog optical processor presented has been integrated with a personal computer to provide full functionality and is the first demonstration of an optical linear algebra processor with a throughput greater than 100 Mops. The optical vector matrix processor consists of a laser diode source, an acoustooptical modulator array to input the vector information, a liquid crystal spatial light modulator to input the matrix information, an avalanche photodiode array to read out the result vector of the vector matrix multiplication, as well as transport optics and the electronics necessary to drive the optical modulators and interface to the computer. The intent of this research is to provide a low cost, highly energy efficient coprocessor for linear operations. Measurements of the analog accuracy of the processor performing 128 Mops are presented along with an assessment of the implications for future systems. A range of noise sources, including cross-talk, source amplitude fluctuations, shot noise at the detector, and non-linearities of the optoelectronic components are measured and compared to determine the most significant source of error. The possibilities for reducing these sources of error are discussed. Also, the total error is compared with that expected from a statistical analysis of the individual components and their relation to the vector-matrix operation. The sufficiency of the measured accuracy of the processor is compared with that required for a range of typical problems. Calculations resolving alloy concentrations from spectral plume data of rocket engines are implemented on the optical processor, demonstrating its sufficiency for this problem. We also show how this technology can be easily extended to a 100 x 100 10 MHz (200 Cops) processor.

Gary, Charles K.↗

MgSiP 2 : An Infrared Nonlinear Optical Crystal with a Large Non‐Resonant Phase‐Matchable Second Harmonic Coefficient and High Laser Damage Threshold

Superior infrared nonlinear optical (NLO) crystals are in urgent demand in the development of lasers and optical technologies for communications and computing. The critical challenge is to find a crystal with large non‐resonant phase‐matchable NLO coefficients and high laser damage threshold (LDTs) simultaneously, which however scale inversely. This work reports such a material, MgSiP 2, that exhibits a large second harmonic generation (SHG) coefficient of d 14 ≈ d 36 = 89 ± 5 pm V −1 at 1550 nm fundamental wavelength, surpassing the commercial NLO crystals AgGaS 2 , AgGaSe 2 , and ZnGeP 2 . First principles theory reveals the polarizability and geometric arrangement of the [SiP 4 ] tetrahedral units as the origin of this large nonlinear response. Remarkably, it also exhibits a high LDT value of 684 GW cm −2 , which is six times larger than ZnGeP 2 and three times larger than CdSiP 2 . It has a wide transparency window of 0.53–10.35 µm, allowing broadband tunability. Further, it is Type I and Type II phase‐matchable with large effective SHG coefficients of d eff,I ≈80.2 pm V −1 and d eff,II ≈73.4 pm V −1 . The outstanding properties of MgSiP 2 make it a highly attractive candidate for optical frequency conversion in the infrared.

36 MATERIALS SCIENCE↗

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. Here, we employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd–Scuseria–Ernzerhof (HSE06) and Perdew–Burke–Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Analysis of laser heterodyne communications

Computer program, which predicts effects of optical aberrations on transmitters and receivers, includes effects of Gaussian pupil functions and utilizes algorithm that permits specification of number and location of output points for computed spread function results.

Cohen, S.↗

Wavefront Control and Image Restoration with Less Computing

PseudoDiversity is a method of recovering the wavefront in a sparse- or segmented- aperture optical system typified by an interferometer or a telescope equipped with an adaptive primary mirror consisting of controllably slightly moveable segments. (PseudoDiversity should not be confused with a radio-antenna-arraying method called pseudodiversity.) As in the cases of other wavefront- recovery methods, the streams of wavefront data generated by means of PseudoDiversity are used as feedback signals for controlling electromechanical actuators of the various segments so as to correct wavefront errors and thereby, for example, obtain a clearer, steadier image of a distant object in the presence of atmospheric turbulence. There are numerous potential applications in astronomy, remote sensing from aircraft and spacecraft, targeting missiles, sighting military targets, and medical imaging (including microscopy) through such intervening media as cells or water. In comparison with prior wavefront-recovery methods used in adaptive optics, PseudoDiversity involves considerably simpler equipment and procedures and less computation. For PseudoDiversity, there is no need to install separate metrological equipment or to use any optomechanical components beyond those that are already parts of the optical system to which the method is applied. In Pseudo- Diversity, the actuators of a subset of the segments or subapertures are driven to make the segments dither in the piston, tilt, and tip degrees of freedom. Each aperture is dithered at a unique frequency at an amplitude of a half wavelength of light. During the dithering, images on the focal plane are detected and digitized at a rate of at least four samples per dither period. In the processing of the image samples, the use of different dither frequencies makes it possible to determine the separate effects of the various dithered segments or apertures. The digitized image-detector outputs are processed in the spatial-frequency (Fourier-transform) domain to obtain measures of the piston, tip, and tilt errors over each segment or subaperture. Once these measures are known, they are fed back to the actuators to correct the errors. In addition, measures of errors that remain after correction by use of the actuators are further utilized in an algorithm in which the image is phase-corrected in the spatial-frequency domain and then transformed back to the spatial domain at each time step and summed with the images from all previous time steps to obtain a final image having a greater signal-to-noise ratio (and, hence, a visual quality) higher than would otherwise be attainable.

Lyon, Richard G.↗

co2amp: A software program for modeling the dynamics of ultrashort pulses in optical systems with CO 2 amplifiers

We describe a computer code for simulating the amplification of ultrashort mid-infrared laser pulses in CO 2 amplifiers and their propagation through arbitrary optical systems. This code is based on a comprehensive model that includes an accurate consideration of the CO 2 active medium and a physical optics propagation algorithm, and takes into account the interaction of the laser pulse with the material of the optical elements. Finally, the application of the code for optimizing an isotopic regenerative amplifier is described.

43 PARTICLE ACCELERATORS↗

Optoelectronic gain control of a microwave single stage GaAs MESFET amplifier

Gain control of a single stage GaAs MESFET amplifier is demonstrated by the use of optical illumination of photon energy greater than the GaAs bandgap. The optical illumination is supplied by a semiconductor laser diode and is coupled to the Schottky gate of the MESFET by an optical fiber. The increase in gain is observed to be as much as 5.15 dB when the MESFET is biased close to pinchoff, that is, V(sub gs) equals -1.5 V and with optical illumination of 1.5 mW. The computed maximum available gain (MAG) and current gain (bar h sub 21 bar) from the de-embedded s-parameters show that MAG is unaffected by optical illumination, however, bar h(sub 21)bar increases by more than 2 dB under optical illumination of 1.5 mW. The maximum frequency of oscillation (F sub max) and the unity current gain cut-off frequency (F sub t) obtained by extrapolating the MAG and bar h(sub 21)bar curves, respectively, show that the F(sub max) is insensitive to optical illumination but F(sub t) increases by 5 GHz.

Simons, Rainee N.↗