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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Semiconducting ZnSnN{sub 2} thin films for Si/ZnSnN{sub 2} p-n junctions

ZnSnN{sub 2} is regarded as a promising photovoltaic absorber candidate due to earth-abundance, non-toxicity, and high absorption coefficient. However, it is still a great challenge to synthesize ZnSnN{sub 2} films with a low electron concentration, in order to promote the applications of ZnSnN{sub 2} as the core active layer in optoelectronic devices. In this work, polycrystalline and high resistance ZnSnN{sub 2} films were fabricated by magnetron sputtering technique, then semiconducting films were achieved after post-annealing, and finally Si/ZnSnN{sub 2} p-n junctions were constructed. The electron concentration and Hall mobility were enhanced from 2.77 × 10{sup 17} to 6.78 × 10{sup 17 }cm{sup −3} and from 0.37 to 2.07 cm{sup 2} V{sup −1} s{sup −1}, corresponding to the annealing temperature from 200 to 350 °C. After annealing at 300 °C, the p-n junction exhibited the optimum rectifying characteristics, with a forward-to-reverse ratio over 10{sup 3}. The achievement of this ZnSnN{sub 2}-based p-n junction makes an opening step forward to realize the practical application of the ZnSnN{sub 2} material. In addition, the nonideal behaviors of the p-n junctions under both positive and negative voltages are discussed, in hope of suggesting some ideas to further improve the rectifying characteristics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Superiority of terahertz over infrared transmission through bandages and burn wound ointments

Terahertz electromagnetic waves have long been proposed to be ideal for spectroscopy and imaging through non-polar dielectric materials that contain no water. Terahertz radiation may thus be useful for monitoring burn and wound injury recovery, as common care treatments involve application of both a clinical dressing and topical ointment. Here, we investigate the optical properties of typical care treatments in the millimeter wave (150–300 GHz), terahertz (0.3–3 THz), and infrared (14.5–0.67 μm) ranges of the electromagnetic spectrum. We find that THz radiation realizes low absorption coefficients and high levels of transmission compared to infrared wavelengths, which were strongly attenuated. Terahertz imaging can enable safe, non-ionizing, noninvasive monitoring of the healing process directly through clinical dressings and recovery ointments, minimizing the frequency of dressing changes and thus increasing the rate of the healing process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Soft x-ray optical constants of sputtered chromium thin films with improved accuracy in the L and M absorption edge regions

In this paper, we determine with improved accuracy the complex index of refraction n = 1 - δ + iβ of sputtered chromium thin films for photon energies ranging from 25 eV to 813 eV. These data include the first absolute measurements of the absorption fine structure near the Cr-L edge. First, we verified by combining Rutherford Backscattering Spectrometry and grazing-incidence x-ray reflectometry that the sputtered thin films were pure Cr with a density consistent with tabulated values. Then, we demonstrated that the Cr surface oxide layer remains stable when the samples are exposed to air for up to 4 years. The Cr absorption coefficient β was determined from the transmittance of freestanding Cr thin films with various thicknesses, measured at the ALS synchrotron radiation source. A model is proposed to correct the transmittance data from the spectral contamination of the source. Finally, we used the new β values, combined with theoretical and tabulated data from the literature, in order to calculate the δ values by the Kramers-Kronig relation. The improvement in the accuracy of β values is demonstrated by the f-sum rule. Finally, an additional validation of the new Cr optical constants (δ, β) is performed by comparing the simulated and experimental reflectance of a Cr/B 4 C multilayer mirror near the Cr-L 2,3 edge.

36 MATERIALS SCIENCE↗
DOE OSTI2019

BaZrSe 3 : Ab initio study of anion substitution for bandgap tuning in a chalcogenide material

Recently, transition metal perovskite chalcogenide materials have been introduced as possible candidates for solar cell applications. Here, we provide accurate theoretical calculations for BaZrS 3 and two phases of SrZrS 3 , which have been recently synthesized and their optical properties elaborated. In this study, we consider the substitution of S in BaZrS 3 with Se to form BaZrSe 3 . Evolutionary methods are used to find the optimal structure of this compound, and accurate calculations of its optoelectronic properties are presented. Using phonon frequency calculations and ab initio molecular dynamics, we assess the stability of this compound. We find that BaZrSe 3 is likely to be stable under typical conditions, with a low bandgap and high optical absorption coefficients. This indicates that BaZrSe 3 could be useful for solar cell applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Quasiparticle band structure and optical properties of rutile GeO 2 , an ultra-wide-band-gap semiconductor

Rutile GeO 2 is a visible and near-ultraviolet-transparent oxide that has not been researched for semiconducting applications in electronic and optoelectronic devices. We explore the electronic and optical properties of rutile GeO 2 with first-principles calculations based on density functional theory and many-body perturbation theory. Our band-structure calculations indicate a dipole-forbidden direct bandgap at Γ with an energy of 4.44 eV and effective masses equal to m* e⟂ = 0.43 m 0 , m* e∥ = 0.23 m 0 , m* h⟂ = 1.28 m 0 , and m* h∥ = 1.74 m 0 . In contrast to the self-trapped hole polarons by lattice distortions in other wide-bandgap oxides that reduce the hole mobility, holes in rutile GeO 2 are delocalized due to their small effective mass. The first allowed optical transitions at Γ occur at 5.04 eV ($\vec{E}$⟂$\vec{c}$) and 6.65 eV ($\vec{E}$∥$\vec{c}$). Furthermore, we evaluate the optical absorption coefficient and refractive index along both crystallographic directions. Our estimates for the exciton binding energies using the Bohr model are close to the reported experimental value. The ultrawide-bandgap and light carrier effective masses of rutile GeO 2 , coupled with its optical transparency in the visible and near UV, are promising for applications in UV-transparent conductors and solar-blind photodetectors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Determination of single crystal elastic moduli of KTb3F10 by resonant ultrasound spectroscopy

KTb3F10 (KTF) has been developed in recent years as a candidate Faraday rotator material because of its cubic symmetry, high figures of merit, and low absorption coefficient. While considerable efforts have focused on crystal growth and optical properties, investigations of fundamental thermodynamic behavior of KTF have been limited. Here, we report elastic moduli C11, C12, and C44 of single crystalline KTF measured by resonant ultrasound spectroscopy from 280 K up to 300 K and the obtained temperature derivatives of each modulus. We additionally report the single crystal elastic moduli of the rare-earth garnet Y3Al5O12 (YAG), yielding results that agree well with the prior literature. We found C11=135.62 GPa, C12=58.11 GPa, and C44=44.81 GPa for KTF and C11=332.43 GPa, C12=109.58 GPa, and C44=114.81 GPa for YAG at room temperature. The present results have been compared with previous experimental and theoretical results and with common oxide and fluoride optical materials, revealing the relative softness of KTF. The low elastic moduli of KTF are, in turn, responsible for its low thermal conductivity and low Debye frequency compared to other laser host materials.

Balodhi, Ashiwini (ORCID:0000000290496382)↗
DOE OSTI2021

The fluorescence quantum yield parameter in Förster resonance energy transfer (FRET)—Meaning, misperception, and molecular design

The fluorescence quantum yield parameter in Förster resonance energy transfer (FRET) processes underpins vital phenomena ranging from light harvesting in photosynthesis to design of sensors for monitoring physiological processes. The criteria for choosing a donor for use in FRET processes include chemical features (solubility, bioconjugatability, synthetic accessibility, and stability) as well as photophysical properties pertaining to absorption (wavelength and molar absorption coefficient) and fluorescence (wavelength and fluorescence quantum yield). The value of the donor fluorescence quantum yield (Φf, or emphatically, Φf(D)) alone has sometimes been thought (erroneously) to place a ceiling on the possible quantum yield of energy transfer (Φtrans). A high value of the donor Φf, while attractive, is not at all essential; indeed, many valuable candidates for use as FRET donors have likely been excluded on the basis of this injudiciously applied filter. Such disregard is unwarranted. In this tutorial overview, the equations for FRET are reviewed along with pertinent core concepts in photophysics. An analogy using simple hydraulics provides a pedagogical tool for the non-aficionado to better understand photochemical kinetics. Ten examples are presented of donor–acceptor systems with donors that exhibit a range of Φf values (0.60, 0.59. 0.21, 0.17, 0.12, 0.118, 0.04, 0.018, 0.007, and 0.003; i.e., 60%–0.3%), yet for each corresponding donor–acceptor pair, the value of Φtrans is at least 0.70 and in some cases nearly 1.00 (i.e., 70%–100%). The systems encompass protein, synthetic inorganic, and synthetic organic architectures. The objectives of this illustrative review are to deepen understanding of FRET and to broaden molecular design considerations by enabling selection from among a far richer set of donors for use in FRET processes.

Lindsey, Jonathan S. (ORCID:0000000248722040)↗
DOE OSTI2024

Dielectric loss due to charged-defect acoustic phonon emission

The coherence times of state-of-the-art superconducting qubits are limited by bulk dielectric loss, yet the microscopic mechanism leading to this loss is unclear. Here, we propose that the experimentally observed loss can be attributed to the presence of charged defects that enable the absorption of electromagnetic radiation by the emission of acoustic phonons. Our explicit derivation of the absorption coefficient for this mechanism allows us to derive a loss tangent of 7.2 × 10−9 for Al2O3, in good agreement with recent high-precision measurements [Read et al., Phys. Rev. Appl. 19, 034064 (2023)]. We also find that for temperatures well below ∼0.2 K, the loss should be independent of temperature, which is also in agreement with observations. Our investigations show that the loss per defect depends mainly on properties of the host material, and a high-throughput search suggests that diamond, cubic BN, AlN, and SiC are optimal in this respect.

Turiansky, Mark E. (ORCID:0000000291543582)↗
DOE OSTI2017

Determination of the fraction of excited iodine atoms produced by dissociation of iodides in a self-sustained pulsed discharge

Based on the measured absorption coefficient for the atomic iodine transition in the mixtures of iodides with helium we have determined the fractions of the excited atomic iodine produced by dissociation of CH{sub 3}I, CF{sub 3}I, i-C{sub 3}F{sub 7}I, C{sub 2}F{sub 5}I and C{sub 2}H{sub 5}I molecules in a self-sustained pulsed discharge. In the 1: (3 – 15) mixtures of iodides with helium at the pressure 133 – 400 Pa these fractions amount to 0.29 for CF{sub 3}I and CH{sub 3}I, 0.2 for i-C{sub 3}F{sub 7}I, and 0.31 for C{sub 2}F{sub 5}I and C{sub 2}H{sub 5}I. The accuracy of determining the excited iodine fraction is 10%. The numerical modelling is carried out for the mixtures containing CF{sub 3}I. The calculated values of the excited iodine fraction for the mixture with CF{sub 3}I agree well with the experimental data. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Terahertz optical properties of LBO crystal upon cooling to liquid nitrogen temperature

The anisotropy of optical properties of nonlinear lithium borate (LBO) crystals in the range of 0.2 – 2 THz is investigated by time-domain THz spectroscopy at room temperature and at T = 81 K. It is shown that the birefringence dramatically decreases upon cooling, as a result of which phase-matching conditions cannot be implemented. At the same time, the absorption coefficients α{sub x} and α{sub y} are found to decrease significantly with decreasing temperature, due to which the LBO crystal becomes a promising material for generating THz radiation via optical rectification and fabricating periodic structures and optical elements. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Processes of interaction of laser radiation with porous transparent materials during their ablation

The effect of ytterbium fibre laser radiation with λ = 1.07 μm on the pressed micropowders of transparent oxides and fluorides (CaF{sub 2}, Y{sub 2}O{sub 3}, Al{sub 2}O{sub 3}, YSZ, etc.) having low absorption coefficients is theoretically studied. Using the numerical modelling, it is established that the radiation scattering in the medium of particles 0.5 – 4.6 μm in diameter leads to the concentration of radiation in the local regions of the medium, with the intensity level exceeding the intensity of the incident radiation (0.46 MW cm{sup −2}) by many times. It is shown that with the growth of the refractive index n of the material from 1.38 (MgF{sub 2}) to 2.12 (YSZ) the intensity of radiation in the region of the strongest local maximum increases from 3.8 to 31 MW cm{sup −2}. In our opinion, this factor can be dominant in determining the possibility of achieving the ablation of such a medium by means of the radiation having an intensity of no greater than 1 MW cm{sup −2}. This hypothesis is experimentally checked by the example of preparing a nanopowder of CaF{sub 2} (n = 1.43) and 1 % Nd : Y{sub 2}O{sub 3} (n = 1.91) by evaporating the pressed target with the porosity 50 % by the continuous-wave radiation of the ytterbium fibre laser with the power 600 W and the intensity 0.4 MW cm{sup −2}. Inside the CaF{sub 2} target, the scattered radiation intensity is smaller than the optical breakdown threshold, and the target is not evaporated. Under the same conditions, the target made of higher-melting 1 % Nd : Y{sub 2}O{sub 3} evaporates well, and the efficiency of the nanopowder production amounts to 23 g h{sup −1}. (interaction of laser radiation with matter)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A comprehensive study of the radiative properties of NO—a first step toward a complete air opacity

Here, in this paper we propose a methodology to calculate the radiative properties of the diatomic molecular constituents of air, and utilize the present approach to model the radiative properties of nitrogen monoxide, NO. We also investigate the important physics involved in calculating accurate radiative quantities for air, such as the Planck and Rosseland mean opacities, and emission and absorption coefficients, as well as the couplings accounted for in rovibrational calculations. Complete active space self-consistent field multi-reference configuration interaction (CAS-MRCI) calculations were performed in order to model the NO X 2 Π, a 4 Π, b 4 Σ - , 1 2 Σ + , 2 2 Σ + , 3 2 Σ + , G 2 Σ - , B' 2 Δ, (C, B) 2 2 Π, (H', L) 3 2 Π, and 1 2 Φ adiabatic states, and calculate the respective molecular data. The γ X 2 Π - A 2 Σ + , ε X 2 Π - D 2 Σ + , β' X 2 Π - B' 2 Δ, '11 000 Å' A 2 Σ + - D 2 Σ + , 'infrared' X 2 Π - X 2 Π and X 2 Π - (C, B) 2 2 Π (δ and β) band systems are investigated in monochromatic spectra calculations, as well as the Ogawa a 4 Π - b 4 Σ - band and several other band systems. Several conclusions are drawn, such as the importance of including the Ogawa band, which has not been included in previous air radiative models or comprehensive line-list calculations, as well as the importance of performing coupled rovibrational line-list calculations in order to accurately calculate the Rosseland means. We also found that the additional band systems modeled here contribute significantly to the total Planck and Rosseland means.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Broadband Optical Detection Using the Spin Seebeck Effect

The generation, control, and detection of spin currents in solid-state devices are critical for Joule-heating minimization, spin-based computation, and electrical-energy generation from thermal gradients. Although incorporation of spin functionality into technologically important architectures is still in its infancy, advantages over all-electric devices are increasingly becoming clear. Here, we utilize the spin Seebeck effect (SSE) in Pt/Y 3 Fe 5 O 12 devices to detect light from 390 to 2200 nm. We find that the device responsivity is remarkably flat across this technologically important wavelength range, closely following the Pt absorption coefficient. As expected from a SSE-generation mechanism, we observe that the photovoltage and Pt heating dynamics are in strong agreement. To precisely determine the optically created thermal gradient produced from a pointlike heat source, we introduce a field-modulation method for measuring the SSE. Furthermore, our results show that broadband optical detection can be performed with devices based solely on spin-current generation and detection.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Giant Magnetic and Optical Anisotropy in Cerium-Substituted M-Type Strontium Hexaferrite Driven by $4f$ Electrons

By performing density-functional calculations, we find a giant magnetocrystalline anisotropy (MCA) constant in abundant element cerium $\mathrm{Ce}$ substituted M-type hexaferrite, in the energetically favorable strontium site, assisted by a quantum confined electron transfer from $\mathrm{Ce}$ to a specific iron $\mathrm{2a}$ site. Remarkably, the calculated electronic structure shows that the electron transfer leads to the formation of $\mathrm{Ce}^{3+}$ and $\mathrm{Fe}^{2+}$ at the $\mathrm{2a}$ site producing an occupied $\mathrm{Ce}$$(4f^1)$ state below the Fermi level that adds a significant contribution to MCA and magnetic moment. A half $\mathrm{Ce}$ substitution forms a metallic state, while a full substitution retains the semiconducting state of the strontium hexaferrite (host). In the latter, the band gap is reduced due to the formation of charge-transferred states in the gap region of the host. The optical absorption coefficient shows an enhanced anisotropy between light polarization in parallel and perpendicular directions. Calculated formation energies, including the analysis of probable competing phases, and elastic constants confirm that both compositions are chemically and mechanically stable. With successful synthesis, the $\mathrm{Ce}$ hexaferrite can be an alternative high-performing critical-element-free permanent magnet material adapted for use in devices such as automotive traction drive motors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Comprehensive model for evaluating voltage losses and performance improvements in thin-film photovoltaic devices

Progress of state-of-the-art and next-generation thin-film photovoltaic devices is often stymied by open-circuit voltage (𝑉 oc ) that is significantly lower than theoretical and practical limits. Yet, effectively diagnosing the primary sources of voltage loss remains challenging. Herein, a sequence of device-level characterization techniques and simulations are employed to identify and rank loss mechanisms. For the research-based Cd⁡(Se,Te) device under study, most of the loss was at the front semiconductor heterointerface due to a clifflike conduction-band offset that lowered the recombination activation energy. Additional losses due to band tails were quantified by photoluminescence analysis. The latter provided the absorption coefficient and activation energy reduction associated with band tails as inputs to device models. Simulations showed that alleviating front-interface issues would improve 𝑉 oc , but it would then be limited by bulk recombination. Further improvement of the bulk would then lead to back-contact limitations. Reducing band tails is beneficial in any circumstance. In conclusion, this analysis provides guidance for reaching toward the radiative 𝑉 oc limit.

14 SOLAR ENERGY↗
DOE OSTI2015

Electronic Structure and Optical Properties of Cu 2 ZnGeSe 4 . First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

Cu 2 ZnGeSe 4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu 2 ZnGeSe 4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu 2 ZnSnSe 4 . The spectral features for Cu 2 ZnGeSe 4 appear to be weaker and broader than those for Cu 2 ZnSnSe 4 , which is possibly due to more structural imperfections presented in Cu 2 ZnGeSe 4 than Cu 2 ZnSnSe 4 .

14 SOLAR ENERGY↗
DOE OSTI2020

Mixed-strategy approach to band-edge analysis and modeling in semiconductors

In semiconductor physics, the Urbach rule describes an exponential dependence of the UV-Vis absorption coefficient on photon energy at the band edge. The rule is so ubiquitously applied that a single common mechanism, variability in the local potential, is generally considered to be the cause of exponential band edges. Variability in the local potential may be caused by alloy inhomogeneity, structural defects, impurities, thermal excitation, or any other mechanism that interrupts ideal crystallinity and creates disorder. A crucial point of the Urbach rule is its development for band edges which approach linearity when plotted on a logarithmic scale. The rule was not developed in the context of nonlinear band edges with complex fine structure. Even so, this model has been applied extensively to band edges with such features. Using differential analysis and deconvolution, we develop an analytical technique capable of separating the components responsible for the fine structure observed. This approach reduces challenging signal-artifact convolution problems to a simple linear combination. Furthermore, we develop a model that can be applied to the nonlinear band-edge signals extracted. In this work, we show that in the limiting case of linearity, our model is consistent with and produces the same results as the linear Urbach model. Our model is capable of bypassing “tailing” as an indirect measure of the spread in the local potential and gives a direct measure of this quantity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electronic structures of C u 2 O , C u 4 O 3 , and CuO: A joint experimental and theoretical study

We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu 2 O, CuO, and the metastable mixed-valence oxide Cu 4 O 3 . The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu 4 O 3 ) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu 4 O 3 , respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.

36 MATERIALS SCIENCE↗