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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.

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

Ultrafast recovery time and broadband saturable absorption properties of black phosphorus suspension

As a new type of two-dimensional crystal material, black phosphorus (BP) exhibits excellent electronics and optical performance. Herein, we focus on carrier relaxation dynamics and nonlinear optical properties of BP suspension. Atomic force microscopy, transmission electron microscopy, and optical transmission spectrum are employed to characterize the structure and linear optical properties of the BP. Additionally, pump-probe experiments at wavelength of 1550 nm were carried out to study the carrier dynamics in BP suspension, and ultrafast recovery time was observed (τ{sub s} = 24 ± 2 fs). Furthermore, we demonstrate the saturable absorption signals by open aperture Z-scan experiments at wavelengths of 1550 nm, 532 nm, and 680 nm. The results indicate that BP has broadband saturable absorption properties and the nonlinear absorption coefficients were determined to be β{sub 2} = −0.20 ± 0.08 × 10{sup −3 }cm/GW (532 nm), β{sub 2} = −0.12 ± 0.05 × 10{sup −3 }cm/GW (680 nm), and β{sub 2} = −0.15 ± 0.09 × 10{sup −3 }cm/GW (1550 nm)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A comprehensive simulation model of the performance of photochromic films in absorbance-modulation-optical-lithography

Optical lithography is the most prevalent method of fabricating micro-and nano-scale structures in the semiconductor industry due to the fact that patterning using photons is fast, accurate and provides high throughput. However, the resolution of this technique is inherently limited by the physical phenomenon of diffraction. Absorbance-Modulation-Optical Lithography (AMOL), a recently developed technique has been successfully demonstrated to be able to circumvent this diffraction limit. AMOL employs a dual-wavelength exposure system in conjunction with spectrally selective reversible photo-transitions in thin films of photochromic molecules to achieve patterning of features with sizes beyond the far-field diffraction limit. We have developed a finite-element-method based full-electromagnetic-wave solution model that simulates the photo-chemical processes that occur within the thin film of the photochromic molecules under illumination by the exposure and confining wavelengths in AMOL. This model allows us to understand how the material characteristics influence the confinement to sub-diffraction dimensions, of the transmitted point spread function (PSF) of the exposure wavelength inside the recording medium. The model reported here provides the most comprehensive analysis of the AMOL process to-date, and the results show that the most important factors that govern the process, are the polarization of the two beams, the ratio of the intensities of the two wavelengths, the relative absorption coefficients and the concentration of the photochromic species, the thickness of the photochromic layer and the quantum yields of the photoreactions at the two wavelengths. The aim of this work is to elucidate the requirements of AMOL in successfully circumventing the far-field diffraction limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Kapitza thermal resistance studied by high-frequency photothermal radiometry

Kapitza thermal resistance is determined using high-frequency photothermal radiometry (PTR) extended for modulation up to 10 MHz. Interfaces between 50 nm thick titanium coatings and silicon or stainless steel substrates are studied. In the used configuration, the PTR signal is not sensitive to the thermal conductivity of the film nor to its optical absorption coefficient, thus the Kapitza resistance is directly determined from single thermal parameter fits. Results of thermal resistances show the significant influence of the nature of the substrate, as well as of the presence of free electrons at the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Description of Emission Processes in Molecular Gases Based with the HITRAN Database

Methods for calculating the emission characteristics of a molecular gas in vibrational–rotational transitions involving information collected in the HITRAN database have been discussed. It has been shown that a series of vibrational–rotational transitions induced by the absorption of photons by CO{sub 2} molecules lead to the formation of unstable autoionizing states. Algorithms for calculating the partial absorption coefficients and radiation fluxes from the bulk of the molecular gas have been developed involving the HITRAN database. Advantages and disadvantages of this approach for calculating the emission characteristics of molecular gas layers have been discussed. The results have been demonstrated in application to carbon dioxide and methane in the Earth’s atmosphere.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Solid-state spectral transmissometer and radiometer

An in situ instrument designed to measure the spectral attenuation coefficient of seawater and the ocean remote-sensing reflectance from 400 to 750 nm is in the test and development stage. It employs a 256 channel, charge-coupled type of linear array measuring the spectral intensities diffracted by a grating. Examples of the types of data delivered by this instrument have been simulated using a breadboard laboratory instrument and an above-water, solid-state radiometer. Algorithms developed using data from these instruments provide measures of chlorophyll a plus phaeophytin a concentrations from less than 0.1 to 77.0 mg/cu m, gelbstoff spectral absorption coefficients, and detrital spectral backscattering coefficients for waters of the west Florida shelf.

Carder, K. L.↗
DOE OSTI2015

Quartz-enhanced photoacoustic spectroscopy sensor for ethylene detection with a 3.32 μm distributed feedback laser diode

An antimonide distributed feedback quantum wells diode laser operating at 3.32 μm at near room temperature in the continuous wave regime has been used to perform ethylene detection based on quartz enhanced photoacoustic spectroscopy. An absorption line centered at 3007.52 cm{sup −1} was investigated and a normalized noise equivalent absorption coefficient (1σ) of 3.09 10{sup −7} cm{sup −1} W Hz{sup −1/2} was obtained. The linearity and the stability of the detection have been evaluated. Biological samples’ respiration has been measured to validate the feasibility of the detection setup in an agronomic environment, especially on ripening apples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Electromagnetic interference shielding effectiveness of polypropylene/conducting fiber composites

Electromagnetic released from the automotive electronic parts is harmful to human body. Electromagnetic interference (EMT) shielding refers to the reflection and/or adsorption of electromagnetic radiation by a material, which thereby acts as a shield against the penetration of the radiation through the shield. Polypropylene (PP)/conductive micro fiber composites containing various fiber contents and fiber length were injection-molded. The effect of fiber content and length on electrical properties of the composites was studied by electrical resistivity and EMT shielding measurements. The through-plane electrical conductivity and dielectric permittivity were obtained by measuring dielectric properties. The EMT shielding effectiveness (SE) was investigated by using S-parameter in the range of 100 ~ 1500 MHz. Reflection, absorption and multiple-reflection are the EMT attenuation mechanisms. From the measurement of S-Parameters, the absorption coefficient, reflection coefficient, and the shielding efficiency of the materials were calculated. The EMT SE of PP/conducing fiber composites is 40 dB over a wide frequency range up to 1.5 GHz, which is higher than that of PP/talc composite used automotive parts, viz. 0 dB.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Electronic Processes in CdIn{sub 2}Te{sub 4} Crystals

The results of investigations of electrical, optical, and photoelectric properties of CdIn{sub 2}Te{sup 4} crystals, which were grown by the Bridgman method are presented. It is shown that electrical conductivity is determined mainly by electrons with the effective mass m{sub n} = 0.44m{sub 0} and the mobility 120–140 cm{sup 2}/(V s), which weakly depends on temperature. CdIn{sub 2}Te{sub 4} behaves as a partially compensated semiconductor with the donor-center ionization energy E{sub d} = 0.38 eV and the compensation level K = N{sub a}/N{sub d} = 0.36. The absorption-coefficient spectra at the energy hν < E{sub g} = 1.27 eV are subject to the Urbach rule with a typical energy of 18–25 meV. The photoconductivity depends on the sample thickness. The diffusion length, the charge-carrier lifetime, and the surface-recombination rate are determined from the photoconductivity spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A More Transparent Infrared Window

The infrared window region (780–1,250 cm –1 , 12.8 to 8.0 μm) is of great importance to Earth's climate due to its high transparency and thermal energy. We present here a new investigation of the transparency of this spectral region based on observations by interferometers of downwelling surface radiance at two DOE Atmospheric Radiation Measurement program sites. We focus on the dominant source of absorption in this region, the water vapor continuum, and derive updated values of spectral absorption coefficients for both the self and foreign continua. Our results show that the self continuum is too strong in the previous version of Mlawer-Tobin_Clough-Kneizys-Davies (MT_CKD) water vapor continuum model, a result that is consistent with other recent analyses, while the foreign continuum is too weak in MT_CKD. In general, the weaker self continuum derived in this study results in an overall increase in atmospheric transparency in the window, although in atmospheres with low amounts of water vapor the transparency may slightly decrease due to the increase in foreign continuum absorption. These continuum changes lead to a significant decrease in downwelling longwave flux at the surface for moist atmospheres and a modest increase in outgoing longwave radiation. The increased fraction of surface-leaving radiation that escapes to space leads to a notable increase (~5–10%) in climate feedback, implying that climate simulations that use the new infrared window continuum will show somewhat less warming than before. This study also points out the possibly important role that aerosol absorption may play in the longwave radiative budget.

58 GEOSCIENCES↗
DOE OSTI2024

Data/code for Mlawer et al. 2024 (A more transparent infrared window)

The infrared window region (780–1,250 cm –1 , 12.8 to 8.0 μm) is of great importance to Earth's climate due to its high transparency and thermal energy. We present here a new investigation of the transparency of this spectral region based on observations by interferometers of downwelling surface radiance at two DOE Atmospheric Radiation Measurement program sites. We focus on the dominant source of absorption in this region, the water vapor continuum, and derive updated values of spectral absorption coefficients for both the self and foreign continua. Our results show that the self continuum is too strong in the previous version of Mlawer-Tobin_Clough-Kneizys-Davies (MT_CKD) water vapor continuum model, a result that is consistent with other recent analyses, while the foreign continuum is too weak in MT_CKD. In general, the weaker self continuum derived in this study results in an overall increase in atmospheric transparency in the window, although in atmospheres with low amounts of water vapor the transparency may slightly decrease due to the increase in foreign continuum absorption. These continuum changes lead to a significant decrease in downwelling longwave flux at the surface for moist atmospheres and a modest increase in outgoing longwave radiation. The increased fraction of surface-leaving radiation that escapes to space leads to a notable increase (~5–10%) in climate feedback, implying that climate simulations that use the new infrared window continuum will show somewhat less warming than before. This study also points out the possibly important role that aerosol absorption may play in the longwave radiative budget.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

(Sr,Ba)(Si,Ge){sub 2} for thin-film solar-cell applications: First-principles study

In order to meet the increasing demand for electric power generation from solar energy conversion, the development of efficient light absorber materials has been awaited. To this end, the electronic and optical properties of advanced alkaline-earth-metals disilicides and digermanides (SrSi{sub 2}, BaSi{sub 2}, SrGe{sub 2}, and BaGe{sub 2}) are studied by means of the density functional theory using HSE06 exchange-correlation energy functional. Our calculations show that all these orthorhombic structured compounds have fundamental indirect band gaps in the range E{sub g} ≈ 0.89–1.25 eV, which is suitable for solar cell applications. The estimated lattice parameters and band gaps are in good agreement with experiments. Our calculations show that the electronic band structures of all four compounds are very similar except in the vicinity of the Γ-point. The valence band of these compounds is made up by Si(Ge)-p states, whereas the conduction band is composed of Sr(Ba)-d states. Their band alignments are carefully determined by estimating the work function of each compound using slab model. The optical properties are discussed in terms of the complex dielectric function ε(ω) = ε{sub 1}(ω) + iε{sub 2}(ω). The static and high-frequency dielectric constants are calculated, taking into account the ionic contribution. The absorption coefficient α(ω) demonstrates that a low energy dispersion of the conduction band, which results in a flat conduction band minimum, leads to large optical activity in these compounds. Therefore, alkaline-earth-metals disilicides and digermanides possess great potential as light absorbers for applications in thin-film solar cell technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1982

Optical parameters of leaves of seven weed species

Absorption coefficient (k), infinite reflectance (R inf.) and scattering coefficient (s) were tabulated for five wavelengths and analyzed for statistical differences for seven weed species. The wavelengths were: 0.55, 0.65, 0.85, 1.65, and 2.20 microns. The R inf. of common lambsquarters (Chenopodium album L.), johnsongrass (Sorghum halepense L. Pers.), and annual sowthistle (Sonchus oleraceus L.) leaves at the 0.85 micron wavelength were significantly (p = 0.05) higher than for sunflower (Helianthus annuus L.), ragweed parthenium (parthenium hysterophorus L.), or London rocket (Sisymbrium irio L.). Annual sowthistle had the largest k value, and Palmer amaranth (Amaranthus palmeri S. Wats.) had the smallest k value at the 0.65 micron chlorophyll absorption wavelength. In general, johnsongrass, ragweed parthenium, and London rocket had the largest s values among the five wavelengths, whereas annual sowthistle and Palmer amaranth were usually lowest.

Gausman, H. W.↗
DOE OSTI2016

Effects of oxygen partial pressure, deposition temperature, and annealing on the optical response of CdS:O thin films as studied by spectroscopic ellipsometry

Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function (ε = ε{sub 1} + iε{sub 2}) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ε and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Invited Article: SUBGLACIOR: An optical analyzer embedded in an Antarctic ice probe for exploring the past climate

This article describes the advances made in the development of a specific optical spectrometer based on the Optical Feedback-Cavity Enhanced Absorption Spectroscopy technique for exploring past climate by probing the original composition of the atmosphere stored in the ice sheet of a glacier. Based on significant technological progresses and unconventional approaches, SUBGLACIOR will be a revolutionary tool for ice-core research: the optical spectrometer, directly embedded in the drilling probe, will provide in situ real-time measurements of deuterium isotopic variations (δ{sup 2}H ) and CH{sub 4} concentrations down to 3500 m of ice depth within a single Antarctic season. The instrument will provide simultaneous and real-time vertical profiles of these two key climate signatures in order to evaluate if a target site can offer ice cores as old as 1.5 million years by providing direct insight into past temperatures and climate cycles. The spectrometer has a noise equivalent absorption coefficient of 2.8 × 10{sup −10} cm{sup −1} Hz{sup −1/2}, corresponding to a detection limit of 0.2 ppbv for CH{sub 4} and a precision of 0.2‰ on the δ{sup 2}H of H{sub 2}O within 1 min acquisition time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

SU-F-T-33: Air-Kerma Strength and Dose Rate Constant by the Full Monte Carlo Simulations

Purpose: In general, the air-kerma strength (Sk) has been determined by the energy weighting the photon energy fluence and the corresponding mass-energy absorption coefficient or mass-energy transfer coefficient. Kerma is an acronym for kinetic energy released per unit mass, defined as the sum of the initial kinetic energies of all the charged particles. Monte Carlo (MC) simulations can investigate the kinetic energy of the charged particles after photo interactions and sum the energy. The Sk of {sup 192}Ir source is obtained in the full MC simulation and finally the dose rate constant Λ is determine. Methods: MC simulations were performed using EGS5 with the microSelectron HDR v2 type of {sup 192}Ir source. The air-kerma rate obtained to sum the electron kinetic energy after photoelectric absorption or Compton scattering for transverse-axis distance from 1 to 120 cm with a 10 m diameter air phantom. Absorbed dose in water is simulated with a 30 cm diameter water phantom. The transport cut-off energy is 10 keV and primary photons from the source need two hundred and forty billion in the air-kerma rate and thirty billion in absorbed dose in water. Results: Sk is multiplied by the square of the distance in air-kerma rate and determined by fitting a linear function. The result of Sk is (2.7039±0.0085)*10-{sup −11} µGy m{sup 2} Bq{sup −1} s{sup −1}. Absorbed dose rate in water at 1 cm transverse-axis distance D(r{sub 0}, θ{sub 0}) is (3.0114±0.0015)*10{sup −11} cGy Bq{sup −1} s{sup −1}. Conclusion: From the results, dose rate constant Λ of the microSelectron HDR v2 type of {sup 192}Ir source is (1.1137±0.0035) cGy h{sup −1} U{sup −1} by the full MC simulations. The consensus value conΛ is (1.109±0.012) cGy h{sup −1} U{sup −1}. The result value is consistent with the consensus data conΛ.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1982

Optical parameters of leaves of seven weed species

The absorption coefficient (k), infinite reflectance (R), and scattering coefficient (s) were tabulated for five wavelengths and analyzed for statistical differences for seven weed species. The wavelengths were: 0.55-micrometer, 0.65-micrometers, 0.85-micrometer, 1.65-micrometers, and 2.20-micrometer. The R of common lambsquarters (Chenopodium album L.), Johnsongrass (Sorghum halepense (L.) Pers.), and annual sowthistle (Sonchus oleraceus L.) leaves at the 0.85-micrometer wavelength were significantly (p=0.05) higher than for sunflower (Heliantus annus L.), ragweed parthenium (Parthenium hysterophorus L.), or London rocket (Sisymbrium irio L.). Annual sowthistle had the largest k value, and Plamer amaranth (Amaranthus palmer S. Wats.) had the smallest k value at the 0.65 approximately chlorophyll absorption wavelength. In general, john-songress, ragweed parthenium, or London rocket had the largest s values among the five wavelengths, wereas annual sowthistle and plamar amaranth were usually lowest.

Gausman, H. W.↗