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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 OSTI2017

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea

The crystalline materials with nonlinear optical (NLO) properties are critically important for several technological applications, including nanophotonic and second harmonic generation devices. Urea is often considered to be a standard NLO material, due to the combination of non-centrosymmetric crystal packing and capacity for intramolecular charge transfer. Various approaches to crystal engineering of non-centrosymmetric molecular materials were reported in the literature. Here we propose using global lattice energy minimization to predict the crystal packing from the first principles. We developed a methodology that includes the following: (1) parameter derivation for polarizable force field AMOEBA; (2) local minimizations of crystal structures with these parameters, combined with the evolutionary algorithm for a global minimum search, implemented in program USPEX; (3) filtering out duplicate polymorphs produced; (4) reoptimization and final ranking based on density functional theory (DFT) with many-body dispersion (MBD) correction; and (5) prediction of the second-order susceptibility tensor by finite field approach. This methodology was applied to predict virtual urea polymorphs. After filtering based on packing similarity, only two distinct packing modes were predicted: one experimental and one hypothetical. DFT + MBD ranking established non-centrosymmetric crystal packing as the global minimum, in agreement with the experiment. Finite field approach was used to predict nonlinear susceptibility, and H-bonding was found to account for a 2.5-fold increase in molecular hyperpolarizability to the bulk value.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Laser And Nonlinear Optical Materials For Laser Remote Sensing

NASA remote sensing missions involving laser systems and their economic impact are outlined. Potential remote sensing missions include: green house gasses, tropospheric winds, ozone, water vapor, and ice cap thickness. Systems to perform these measurements use lanthanide series lasers and nonlinear devices including second harmonic generators and parametric oscillators. Demands these missions place on the laser and nonlinear optical materials are discussed from a materials point of view. Methods of designing new laser and nonlinear optical materials to meet these demands are presented.

Barnes, Norman P.↗
DOE OSTI2012

Na{sub 2}Ge{sub 2}Se{sub 5}: A highly nonlinear optical material

We report an integrated experimental and theoretical study of the two-dimensional polar selenogermanate compound Na{sub 2}Ge{sub 2}Se{sub 5}, which exhibits strong nonlinear optical (NLO) second harmonic generation response in the visible and infrared region. The compound is type-I phase-matchable with a large SHG coefficient {chi}{sup (2)} Almost-Equal-To 290 pm V{sup -1}, which is the second highest among the phase-matchable NLO materials. It also performs as an NLO frequency mixer to produce radiation via difference frequency generation. The compound is optically transparent from the visible (0.521 {mu}m) to the far IR (18.2 {mu}m) and melts congruently. Ab initio density functional theory band structure calculations show that the unusually large second-order optical nonlinearity is attributed to the two-dimensional character of the crystal structure. Raman, IR and optical absorption spectroscopy, differential thermal analysis, NLO properties of derivatives of Na{sub 2}Ge{sub 2}Se{sub 4.55}Te{sub 0.45} and Na{sub 2}Ge{sub 1.64}Sn{sub 0.36}Se{sub 5} and thermal expansion behavior studies are also reported. - Graphical Abstract: Na{sub 2}Ge{sub 2}Se{sub 5} is a new second-order nonlinear optical material for IR applications. It is type-I phase-matchable with a large SHG coefficient {chi}{sup (2)} Almost-Equal-To 290 pm V{sup -1}, which is the second largest among the phase-matchable NLO materials. Highlights: Black-Right-Pointing-Pointer Na{sub 2}Ge{sub 2}Se{sub 5} is a new second-order nonlinear optical material for IR applications. Black-Right-Pointing-Pointer It is type-I phase-matchable. Black-Right-Pointing-Pointer Its SHG coefficient {chi}{sup (2)} Almost-Equal-To 290 pm V{sup -1} is the second largest among the phase-matchable NLO materials. Black-Right-Pointing-Pointer Its DFG performance allows the development of a multiple IR frequency source with tunability. Black-Right-Pointing-Pointer Ab initio density functional theory band structure calculations show that the unusually large second-order optical nonlinearity is attributed to the 2-D character of the crystal structure.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Solution Growth of a Novel Nonlinear Optical Material: L-Histidine Tetrafluoroborate

Single crystals of L-Histidine tetrafluoroborate (L-HFB), a semiorganic nonlinear optical (NLO) material have been successfully grown by the temperature lowering and evaporation methods in our laboratory. Solubility curves of L-HFB have been determined in different solvents, such as water, ethanol and acetone. The solubility of L-HFB is very low in acetone, and ethanol, therefore, it is not feasible to grow L-HFB single crystals using these solvents. Good quality single crystals of a novel nonlinear optical material L-HFB have been grown from aqueous solution. Effects of seed orientation on morphologies of L-HFB crystals were studied. The advantages and disadvantage of both the evaporation and the temperature lowering techniques are compared. The single crystals in size 20 x 20 x 10 cubic mm were grown with deionized water as solvent in two weeks with an approximate growth rate of 1.4mm/day. The transmission range for these crystals has been found to be from 250 nm to 1500 nm.

Aggarwal, M. D.↗
NASA NTRS1987

Organic nonlinear optical materials

Recently, it became clear that organic compounds with delocalized pi electrons show a great nonlinear optical response. Especially, secondary nonlinear optical constants of more than 2 digits were often seen in the molecular level compared to the existing inorganic crystals such as LiNbO3. The crystallization was continuously tried. Organic nonlinear optical crystals have a new future as materials for use in the applied physics such as photomodulation, optical frequency transformation, opto-bistabilization, and phase conjugation optics. Organic nonlinear optical materials, e.g., urea, O2NC6H4NH2, I, II, are reviewed with 50 references.

Umegaki, S.↗
NASA NTRS2004

Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials

In the course of a search for new thermostable acentric nonlinear optical crystalline materials, several heterocyclic imine derivatives were designed, with the general structure D-pi-A(D'). Introduction of a donor amino group (D') into the acceptor moiety was expected to bring H-bonds into their crystal structures, and so to elevate their melting points and assist in an acentric molecular packing. Six heterocycle-containing compounds of this type were prepared, single crystals were grown for five of them, and these crystals were characterized by X-ray analysis. A significant melting temperature elevation was found for all of the synthesized compounds. Three of the compounds were also found to crystallize in acentric space groups. One of the acentric compounds is built as a three-dimensional H-bonded molecular network. In the other two compounds, with very similar molecular structure, the molecules form one-dimensional H-bonded head-to-head associates (chains). These chains are parallel in two different crystallographic directions and form very unusual interpenetrating chain patterns in an acentric crystal. Two of the compounds crystallized with centrosymmetric molecular packing.

Nesterov, Volodymyr V.↗
DOE OSTI2017

Beryllium-Free β-Rb 2 Al 2 B 2 O 7 as a Possible Deep-Ultraviolet Nonlinear Optical Material Replacement for KBe 2 BO 3 F 2

A new beryllium-free deep-ultraviolet (DUV) nonlinear optical (NLO) material, β-Rb 2 Al 2 B 2 O 7 (β-RABO), has been synthesized and characterized. The chiral nonpolar acentric material shows second-harmonic generation (SHG) activity at both 1064 and 532 nm with efficiencies of 2×KH 2 PO 4 and 0.4×β-BaB 2 O 4 , respectively, and exhibits a short absorption edge below 200 nm. β-Rb 2 Al 2 B 2 O 7 has a three-dimensional structure of corner-shared Al(BO 3 ) 3 O polyhedra. The discovery of β-RABO demonstrates that through careful synthesis and characterization, replacement of KBe 2 BO 3 F 2 (KBBF) by a Be-free DUV NLO material is possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Beryllium‐Free β‐Rb 2 Al 2 B 2 O 7 as a Possible Deep‐Ultraviolet Nonlinear Optical Material Replacement for KBe 2 BO 3 F 2

Abstract A new beryllium‐free deep‐ultraviolet (DUV) nonlinear optical (NLO) material, β‐Rb 2 Al 2 B 2 O 7 (β‐RABO), has been synthesized and characterized. The chiral nonpolar acentric material shows second‐harmonic generation (SHG) activity at both 1064 and 532 nm with efficiencies of 2×KH 2 PO 4 and 0.4×β‐BaB 2 O 4 , respectively, and exhibits a short absorption edge below 200 nm. β‐Rb 2 Al 2 B 2 O 7 has a three‐dimensional structure of corner‐shared Al(BO 3 ) 3 O polyhedra. The discovery of β‐RABO shows that through careful synthesis and characterization, replacement of KBe 2 BO 3 F 2 (KBBF) by a Be‐free DUV NLO material is possible.

Tran, T. Thao↗
DOE OSTI2012

Crystal structure, optical and thermal studies of a new organic nonlinear optical material: L-Histidinium maleate 1.5-hydrate

Highlights: ► L-Histidinium maleate 1.5-hydrate, a new organic crystal has been grown for the first time. ► The crystal structure is reported for the first time (CCDC 845975). ► The crystal belongs to monoclinic system with space group P2{sub 1}, Z = 4, a = 11.4656(7) Å, b = 8.0530(5) Å, c = 14.9705(9) Å and β = 101.657(2)°. ► The optical absorption study substantiates the complete transparency of the crystal. ► Kurtz powder SHG test confirms the nonlinear property of the crystal. -- Abstract: A new organic nonlinear optical material L-histidinium maleate 1.5-hydrate (LHM) with the molecular formula C{sub 10}H{sub 16}N{sub 3}O{sub 7.5} has been successfully synthesized from aqueous solution by slow solvent evaporation method. The structural characterization of the grown crystal was carried out by single crystal X-ray diffraction at 293(2) K. In the crystal, molecules are linked through inter and intramolecular N-H⋯O and O-H⋯O hydrogen bonds, generate edge fused ring motif. The hydrogen bonded motifs are linked to each other to form a three dimensional network. The FT-IR spectroscopy was used to identify the functional groups of the synthesized compound. The optical behavior of the grown crystal was examined by UV–visible spectral analysis, which shows that the optical absorption is almost negligible in the wavelength range 280–1300 nm. The nonlinear optical property was confirmed by the powder technique of Kurtz and Perry. The thermal behavior of the grown crystal was analyzed by thermogravimetric analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Generation of ultra-short THz pulses in new optical nonlinear materials based on organic polymers

Using the method of optical rectification of femtosecond laser pulses, we report the generation of short (a few field cycles) terahertz pulses in the samples of films based on polyimides with covalently bound chromophore molecules of DR type. The spectral width of the produced pulses is limited by the pump pulse duration. The quadratic nonlinear optical properties are imparted to the films in the process of their fabrication by orienting the chromophore molecules in the external electric field of the applied electrodes having an original configuration. The samples are compared with the ZnTe crystal. Using the methods of coherent spectroscopy, their transmission and refractive index dispersion spectra are investigated in the frequency range 0.5 – 2.6 THz. The studied polymer composition is promising for the application in coherent spectrometers both for increasing the working spectral range without dips and for improving the spatial resolution in the near-field terahertz spectroscopy. (nonlinear optical phenomena)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1999

Application of Novel Nonlinear Optical Materials to Optical Processing

We describe wave mixing and interactions in nonlinear photorefractive polymers and disodium flourescein. Higher diffracted orders yielding forward phase conjugation can be generated in a two-wave mixing geometry in photorefractive polymers, and this higher order can be used for image edge enhancement and correlation. Four-wave mixing and phase conjugation is studied using nonlinear disodium floureschein, and the nature and properties of gratings written in this material are investigated.

Banerjee, Partha P.↗
DOE OSTI2024

Nonlinear encoding in diffractive information processing using linear optical materials

Nonlinear encoding of optical information can be achieved using various forms of data representation. Here, we analyze the performances of different nonlinear information encoding strategies that can be employed in diffractive optical processors based on linear materials and shed light on their utility and performance gaps compared to the state-of-the-art digital deep neural networks. For a comprehensive evaluation, we used different datasets to compare the statistical inference performance of simpler-to-implement nonlinear encoding strategies that involve, e.g., phase encoding, against data repetition-based nonlinear encoding strategies. We show that data repetition within a diffractive volume (e.g., through an optical cavity or cascaded introduction of the input data) causes the loss of the universal linear transformation capability of a diffractive optical processor. Therefore, data repetition-based diffractive blocks cannot provide optical analogs to fully connected or convolutional layers commonly employed in digital neural networks. However, they can still be effectively trained for specific inference tasks and achieve enhanced accuracy, benefiting from the nonlinear encoding of the input information. Our results also reveal that phase encoding of input information without data repetition provides a simpler nonlinear encoding strategy with comparable statistical inference accuracy to data repetition-based diffractive processors. Our analyses and conclusions would be of broad interest to explore the push-pull relationship between linear material-based diffractive optical systems and nonlinear encoding strategies in visual information processors.

42 ENGINEERING↗
NASA NTRS1991

Advances in nonlinear optical materials and devices

The recent progress in the application of nonlinear techniques to extend the frequency of laser sources has come from the joint progress in laser sources and in nonlinear materials. A brief summary of the progress in diode pumped solid state lasers is followed by an overview of progress in nonlinear frequency extension by harmonic generation and parametric processes. Improved nonlinear materials including bulk crystals, quasiphasematched interactions, guided wave devices, and quantum well intersubband studies are discussed with the idea of identifying areas of future progress in nonlinear materials and devices.

Byer, Robert L.↗
NASA NTRS1991

Growth of thin films of organic nonlinear optical materials by vapor growth processes - An overview and examination of shortfalls

Research on the growth of second- and third-order nonlinear optical (NLO) organic thin film by vapor deposition is reviewed. Particular attention is given to the experimental methods for growing thin films of p-chlorophenylurea, diacetylenes, and phthalocyanines; characteristics of the resulting films; and approaches for advancing thin film technology. It is concluded that the growth of NLO thin films by vapor processes is a promising method for the fabrication of planar waveguides for nonlinear optical devices. Two innovative approaches are proposed including a method of controlling the input beam frequency to maximize nonlinear effects in thin films and single crystals, and the alternate approach to the molecular design of organic NLO materials by increasing the transition dipole moment between ground and excited states of the molecule.

Frazier, D. O.↗
DOE OSTI2018

Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-Iodo-3-hydroxypyridine

Computational methods can potentially accelerate development of more efficient organic materials for second harmonic generation. Here, we test the method that includes the evolutionary algorithm for predicting crystal structure and prognosis of nonlinear optical properties based on the predicted structure. For this test, we selected 2-iodo-3-hydroxypyridine, which exhibits second harmonic generation intensity comparable to that of urea. We performed global minimization of the lattice energy and found the experimental structure when many-body dispersion correction is added to the density functional theory values. We analyzed geometric preferences of the halogen bonding in predicted virtual polymorphs. We also found linear correlation between the lengths of the iodine–iodine halogen bonds and calculated second order susceptibilities.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials

There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.

Goorjian, Peter M.↗
DOE OSTI2013

Effects of structure distortion on optical phonon properties of crystalline beta-BaTeMo{sub 2}O{sub 9}—A novel nonlinear optical material: Infrared and Raman spectra as well as first-principles calculations

The infrared dielectric property of monoclinic BaTeMo{sub 2}O{sub 9} single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm{sup −1}. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can be used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗