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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spectral Radiative Properties of Polydispersed SiO 2 Particle Beds

The focus of this work is on the measurement and analysis of the radiative properties of polycrystalline SiO 2 particle beds with various layer thicknesses. The particles are polydispersed with average diameters of 222, 150, and 40 μm . The spectral, directional–hemispherical reflectance and transmittance of the particle bed are measured at wavelengths from 0.4 to 1.8 μm using a monochromator, and the reflectance measurement is extended to 15 μm using a Fourier-transform infrared spectrometer. Particles are closely packed between two transparent windows for measuring the radiative properties. In the visible and near-infrared region up to 1.8 μm, the inverse adding–doubling method yields the effective absorption and scattering coefficients. The results suggest that short wavelength absorption needs to be included in modeling the behavior of particle beds due to multiple scattering. A discrete-scale Monte Carlo ray-tracing method is developed to model the radiative properties by assuming monodispersed spherical particles, and the simulated results compare well with measurements. The effective absorption and scattering coefficients of the particle beds obtained from the independent scattering theory are compared to those from the inverse method. As a result, the impact of dependent scattering on the packed beds is observed for smaller-sized particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Absorption of electromagnetic radiation in a quantum wire with an anisotropic parabolic potential in a transverse magnetic field

An analytical expression for the coefficient of absorption of electromagnetic radiation by electrons in a quantum wire in a magnetic field is derived. The case of a magnetic field transverse with respect to the wire axis is considered. The resonance character of absorption is shown, and the resonance frequencies as functions of the field are determined. The effect of the scattering of electrons at optical phonons is studied, and it is shown that scattering is responsible for additional resonance absorption peaks.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermal fluctuation levels of magnetic and electric fields in unmagnetized plasma: The rigorous relativistic kinetic theory

Any fully ionized collisionless plasma with finite random particle velocities contains electric and magnetic field fluctuations. The fluctuations can be of three different types: weakly damped, weakly propagating, or aperiodic. The kinetics of these fluctuations in general unmagnetized plasmas, governed by the competition of spontaneous emission, absorption, and stimulated emission processes, is investigated, extending the well-known results for weakly damped fluctuations. The generalized Kirchhoff radiation law for both collective and noncollective fluctuations is derived, which in stationary plasmas provides the equilibrium energy densities of electromagnetic fluctuations by the ratio of the respective spontaneous emission coefficient and the true absorption coefficient. As an illustrative example, the equilibrium energy densities of aperiodic transverse collective electric and magnetic fluctuations in an isotropic thermal electron-proton plasmas of density n{sub e} are calculated as |δB|=√((δB){sup 2})=2.8(n{sub e}m{sub e}c{sup 2}){sup 1/2}g{sup 1/2}β{sub e}{sup 7/4} and |δE|=√((δE){sup 2})=3.2(n{sub e}m{sub e}c{sup 2}){sup 1/2}g{sup 1/3}β{sub e}{sup 2}, where g and β{sub e} denote the plasma parameter and the thermal electron velocity in units of the speed of light, respectively. For densities and temperatures of the reionized early intergalactic medium, |δB|=6·10{sup −18}G and |δE|=2·10{sup −16}G result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Measurements of striae in CR+ doped YAG laser crystals

Striations in Czochralski (CZ) grown crystals have been observed in materials such as GaAs, silicon, photorefractive crystals used for data storage, potassium titanyl phosphate crystals and LiNbO3. Several techniques have been used for investigating these defects including electron microscopy, laser scanning tomography, selective photoetching, X-ray diffuse scattering, interference orthoscopy, laser interferometry and micro-Fourier transform infrared spectroscopy mapping. A 2mm thick sample of the material to be investigated is illuminated with light that is absorbed and non-absorbed by the ion concentration to be observed. The back surface of the sample is focused onto a solid-state image detector and images of the input beam and absorbed (and diffracted) beams are captured at two wavelengths. The variation of the coefficient of absorption asa function of distance on the sample can be derived from these measurements. A Big Sky Software Beamcode system is used to capture and display images. Software has been written to convert the Beamcode data files to a format that can be imported into a spreadsheet program such as Quatro Pro. The spreadsheet is then used to manipulate and display data. A model of the intensity map of the striae collected by the imaging system has been proposed and a data analysis procedure derived. From this, the variability of the attenuation coefficient alpha can be generated. Preliminary results show that alpha may vary by a factor of four or five over distances of 100 mu m. Potential errors and problems have been discovered and additional experiments and improvements to the experimental setup are in progress and we must now show that the measurement techniques and data analysis procedures provide 'real' information. Striae are clearly visible at all wavelengths including white light. Their basic spatial frequency does not change radically, at least when changing from blue to green to white light. Further experimental and theoretical work can be done to improve the data collection techniques and to verify the data analysis procedures.

Cady, Fredrick M.↗
DOE OSTI2021

Excited-State Dynamics and Nonlinear Optical Properties of Hyperpolarizable Chromophores Based on Conjugated Bis(terpyridyl)Ru(II) and Palladium and Platinum Porphyrinic Components: Impact of Heavy Metals upon Supermolecular Electro-Optic Properties

A new series of strongly coupled oscillators based upon (porphinato)Pd, (porphinato)Pt, and bis(terpyridyl)-ruthenium(II) building blocks is described. These RuPPd, RuPPt, RuPPdRu, and RuPPtRu chromophores feature bis- (terpyridyl)Ru(II) moieties connected to the (porphinato)metal unit via an ethyne linker that bridges the 4!-terpyridyl and porphyrin macrocycle meso-carbon positions. Pump–probe transient optical data demonstrate sub-picosecond excited singlet-to-triplet-state relaxation. The relaxed lowest-energy triplet (T 1 ) excited states of these chromophores feature absorption manifolds that span the 800–1200 nm spectral region, microsecond triplet-state lifetimes, and large absorptive extinction coefficients [ε(T 1 → T n ) > 4 × 10 4 M –1 cm –1 ]. Dynamic hyperpolarizability (β λ ) values were determined from hyper-Rayleigh light scattering (HRS) measurements carried out at several incident irradiation wavelengths over the 800–1500 nm spectral region. Relative to benchmark RuPZn and RuPZnRu chromophores which showed large βHRS values over the 1200–1600 nm range, RuPPd, RuPPt, RuPPdRu, and RuPPtRu displayed large βHRS values over the 850–1200 nm region. Generalized Thomas–Kuhn sum (TKS) rules and experimental hyperpolarizability values were utilized to determine excited state-to-excited state transition dipole terms from experimental electronic absorption data and thus assessed frequency-dependent β λ values, including two- and three-level contributions for both β zzz and β xzx tensor components to the RuPPd, RuPPt, RuPPdRu, and RuPPtRu hyperpolarizability spectra. Furthermore, these analyses qualitatively rationalize how the βzzz and βxzx tensor elements influence the observed irradiation wavelength-dependent hyperpolarizability magnitudes. The TKS analysis suggests that supermolecules related to RuPPd, RuPPt, RuPPdRu, and RuPPtRu will likely feature intricate dependences of experimentally determined βHRS values as a function of irradiation wavelength that derive from substantial singlet–triplet mixing, and complex interactions among multiple different β tensor components that modulate the long wavelength regime of the nonlinear optical response.

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

Enhancing Performance of Nonfullerene Acceptors via Side‐Chain Conjugation Strategy

A side‐chain conjugation strategy in the design of nonfullerene electron acceptors is proposed, with the design and synthesis of a side‐chain‐conjugated acceptor (ITIC2) based on a 4,8‐bis(5‐(2‐ethylhexyl)thiophen‐2‐yl)benzo[1,2‐ b :4,5‐ b′ ]di(cyclopenta‐dithiophene) electron‐donating core and 1,1‐dicyanomethylene‐3‐indanone electron‐withdrawing end groups. ITIC2 with the conjugated side chains exhibits an absorption peak at 714 nm, which redshifts 12 nm relative to ITIC1. The absorption extinction coefficient of ITIC2 is 2.7 × 10 5 m −1 cm −1 , higher than that of ITIC1 (1.5 × 10 5 m −1 cm −1 ). ITIC2 exhibits slightly higher highest occupied molecular orbital (HOMO) (−5.43 eV) and lowest unoccupied molecular orbital (LUMO) (−3.80 eV) energy levels relative to ITIC1 (HOMO: −5.48 eV; LUMO: −3.84 eV), and higher electron mobility (1.3 × 10 −3 cm 2 V −1 s −1 ) than that of ITIC1 (9.6 × 10 −4 cm 2 V −1 s −1 ). The power conversion efficiency of ITIC2‐based organic solar cells is 11.0%, much higher than that of ITIC1‐based control devices (8.54%). Our results demonstrate that side‐chain conjugation can tune energy levels, enhance absorption, and electron mobility, and finally enhance photovoltaic performance of nonfullerene acceptors.

Wang, Jiayu↗
DOE OSTI2014

Photoacoustic detection and optical spectroscopy of high-intensity focused ultrasound-induced thermal lesions in biologic tissue

Purpose: The aims of this study are: (a) to investigate the capability of photoacoustic (PA) method in detecting high-intensity focused ultrasound (HIFU) treatments in muscle tissuesin vitro; and (b) to determine the optical properties of HIFU-treated and native tissues in order to assist in the interpretation of the observed contrast in PA detection of HIFU treatments. Methods: A single-element, spherically concaved HIFU transducer with a centre frequency of 1 MHz was utilized to create thermal lesions in chicken breast tissuesin vitro. To investigate the detectability of HIFU treatments photoacoustically, PA detection was performed at 720 and 845 nm on seven HIFU-treated tissue samples. Within each tissue sample, PA signals were acquired from 22 locations equally divided between two regions of interest within two volumes in tissue – a HIFU-treated volume and an untreated volume. Optical spectroscopy was then carried out on 10 HIFU-treated chicken breast specimens in the wavelength range of 500–900 nm, in 1-nm increments, using a spectrophotometer with an integrating sphere attachment. The authors’ optical spectroscopy raw data (total transmittance and diffuse reflectance) were used to obtain the optical absorption and reduced scattering coefficients of HIFU-induced thermal lesions and native tissues by employing the inverse adding-doubling method. The aforementioned interaction coefficients were subsequently used to calculate the effective attenuation coefficient and light penetration depth of HIFU-treated and native tissues in the wavelength range of 500–900 nm. Results: HIFU-treated tissues produced greater PA signals than native tissues at 720 and 845 nm. At 720 nm, the averaged ratio of the peak-to-peak PA signal amplitude of HIFU-treated tissue to that of native tissue was 3.68 ± 0.25 (mean ± standard error of the mean). At 845 nm, the averaged ratio of the peak-to-peak PA signal amplitude of HIFU-treated tissue to that of native tissue was 3.75 ± 0.26 (mean ± standard error of the mean). The authors’ spectroscopic investigation has shown that HIFU-treated tissues have a greater optical absorption and reduced scattering coefficients than native tissues in the wavelength range of 500–900 nm. In fact, at 720 and 845 nm, the ratio of the optical absorption coefficient of HIFU-treated tissues to that of native tissues was 1.13 and 1.17, respectively; on the other hand, the ratio of the reduced scattering coefficient of HIFU-treated tissues to that of native tissues was 13.22 and 14.67 at 720 and 845 nm, respectively. Consequently, HIFU-treated tissues have a higher effective attenuation coefficient and a lower light penetration depth than native tissues in the wavelength range 500–900 nm. Conclusions: Using a PA approach, HIFU-treated tissues interrogated at 720 and 845 nm optical wavelengths can be differentiated from untreated tissues. Based on the authors’ spectroscopic investigation, the authors conclude that the observed PA contrast between HIFU-induced thermal lesions and untreated tissue is due, in part, to the increase in the optical absorption coefficient, the reduced scattering coefficient and, therefore, the deposited laser energy fluence in HIFU-treated tissues.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2021

AeroCom Phase III Multi-Model Evaluation of the Aerosol Life Cycle and Optical Properties Using Ground and Space-Based Remote Sensing as Well as Surface In Situ Observations

Within the framework of the AeroCom (Aerosol Comparisons between Observations and Models) initiative, the state-of-the-art modelling of aerosol optical properties is assessed from 14 global models participating in the phase III control experiment (AP3). The models are similar to CMIP6/AerChemMIP Earth System Models (ESMs) and provide a robust multi-model ensemble. Inter-model spread of aerosol species lifetimes and emissions appears to be similar to that of mass extinction coefficients (MECs), suggesting that aerosol optical depth (AOD) uncertainties are associated with a broad spectrum of parameterised aerosol processes. Total AOD is approximately the same as in AeroCom phase I (AP1) simulations. However, we find a 50 % decrease in the optical depth (OD) of black carbon (BC), attributable to a combination of decreased emissions and lifetimes. Relative contributions from sea salt (SS) and dust (DU) have shifted from being approximately equal in AP1 to SS contributing about 2∕3 of the natural AOD in AP3. This shift is linked with a decrease in DU mass burden, a lower DU MEC, and a slight decrease in DU lifetime, suggesting coarser DU particle sizes in AP3 compared to AP1. Relative to observations, the AP3 ensemble median and most of the participating models underestimate all aerosol optical properties investigated, that is, total AOD as well as fine and coarse AOD (AODf, AODc), Ångström exponent (AE), dry surface scattering (SCdry), and absorption (ACdry) coefficients. Compared to AERONET, the models underestimate total AOD by ca. 21 % ± 20 % (as inferred from the ensemble median and interquartile range). Against satellite data, the ensemble AOD biases range from −37 % (MODIS-Terra) to −16 % (MERGED-FMI, a multi-satellite AOD product), which we explain by differences between individual satellites and AERONET measurements themselves. Correlation coefficients (R) between model and observation AOD records are generally high (R>0.75), suggesting that the models are capable of capturing spatio-temporal variations in AOD. We find a much larger underestimate in coarse AODc (∼ −45 % ± 25 %) than in fine AODf (∼ −15 % ± 25 %) with slightly increased inter-model spread compared to total AOD. These results indicate problems in the modelling of DU and SS. The AODc bias is likely due to missing DU over continental land masses (particularly over the United States, SE Asia, and S. America), while marine AERONET sites and the AATSR SU satellite data suggest more moderate oceanic biases in AODc. Column AEs are underestimated by about 10 % ± 16 %. For situations in which measurements show AE > 2, models underestimate AERONET AE by ca. 35 %. In contrast, all models (but one) exhibit large overestimates in AE when coarse aerosol dominates (bias ca. +140 % if observed AE < 0.5). Simulated AE does not span the observed AE variability. These results indicate that models overestimate particle size (or underestimate the fine-mode fraction) for fine-dominated aerosol and underestimate size (or overestimate the fine-mode fraction) for coarse-dominated aerosol. This must have implications for lifetime, water uptake, scattering enhancement, and the aerosol radiative effect, which we can not quantify at this moment. Comparison against Global Atmosphere Watch (GAW) in situ data results in mean bias and inter-model variations of −35 % ± 25 % and −20 % ± 18 % for SCdry and ACdry, respectively. The larger underestimate of SCdry than ACdry suggests the models will simulate an aerosol single scattering albedo that is too low. The larger underestimate of SCdry than ambient air AOD is consistent with recent findings that models overestimate scattering enhancement due to hygroscopic growth. The broadly consistent negative bias in AOD and surface scattering suggests an underestimate of aerosol radiative effects in current global aerosol models. Considerable inter-model diversity in the simulated optical properties is often found in regions that are, unfortunately, not or only sparsely covered by ground-based observations. This includes, for instance, the Sahara, Amazonia, central Australia, and the South Pacific. This highlights the need for a better site coverage in the observations, which would enable us to better assess the models, but also the performance of satellite products in these regions. Using fine-mode AOD as a proxy for present-day aerosol forcing estimates, our results suggest that models underestimate aerosol forcing by ca. −15 %, however, with a considerably large interquartile range, suggesting a spread between −35 % and +10 %.

space-based remote sensing↗
DOE OSTI2014

Large femtosecond third-order optical nonlinearity of Bi{sub 3.15}Nd{sub 0.85}Ti{sub 3}O{sub 12} ferroelectric thin films

Both the linear and nonlinear optical properties of Bi{sub 3.15}Nd{sub 0.85}Ti{sub 3}O{sub 12} (BNT{sub 0.85}) ferroelectric thin films deposited on quartz substrates were investigated. The fundamental optical constants were determined as a function of light wavelength by optical transmittance measurements. By performing single-beam Z-scan experiments with femtosecond laser pulses at a wavelength of 800 nm, the two-photon absorption (TPA) coefficient β and third-order nonlinear refraction index γ were measured to be 1.15 × 10{sup 2 }cm/GW and −8.15 × 10{sup −3} cm{sup 2}/GW, respectively. The large TPA is attributed to an indirect transition process via the intermediate energy levels and the large refractive nonlinearity is the result of the electronic polarization and ferroelectric polarization arisen from the femtosecond midinfrared radiation. The results indicate that the BNT{sub 0.85} thin film is a promising candidate for applications in nonlinear photonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2005

Seasonal And Regional Differentiation Of Bio-Optical Properties Within The North Polar Atlantic

Using data collected during spring and summer seasons in the north polar Atlantic we examined the variability of the spectral absorption, a(lambda), and backscattering, b(sub b)(lambda), coefficients of surface waters and its relation to phytoplankton pigment concentration and composition. For a given chlorophyll a concentration (TChla), the concentrations of photosynthetic carotenoids (PSC), photoprotective carotenoids (PPC), and total accessory pigments (AP) were consistently lower in spring than in summer. The chlorophyll-specific absorption coefficients of phytoplankton and total particulate matter were also lower in spring, which can be partly attributed to lower proportions of PPC, PSC, and AP in spring. The spring values of the green-to-blue band ratio of the absorption coefficient were higher than the summer ratios. The blue-to-green ratios of backscattering coefficient were also higher in spring. The higher b(sub b) values and lower blue-to-green b(sub b) ratios in summer were likely associated with higher concentrations of detrital particles in summer compared to spring. Because the product of the green-to-blue absorption ratio and the blue-to-green backscattering ratio is a proxy for the blue-to-green ratio of remote-sensing reflectance, we conclude that the performance of ocean color band-ratio algorithms for estimating pigments in the north polar Atlantic is significantly affected by seasonal shifts in the relationships between absorption and TChla as well as between backscattering and TChla. Intriguingly, however, fairly good estimate of the particulate beam attenuation coefficient at 660 nm (potential measure of total particulate matter or particulate organic carbon concentration) can be obtained by applying a single blue-to-green band-ratio algorithm for both spring and summer seasons.

Stramska, Malgorzata↗
NASA NTRS2020

Spectral Range Within Global aCDOM(440) Algorithms for Oceanic, Coastal, and Inland Waters with Application to Airborne Measurements

The optically active component of dissolved organic material in aquatic ecosystems, or colored dissolved organic matter (CDOM), is represented by the coefficient of absorption due to the dissolved aquatic constituents at 440 nm, aCDOM(440). Remote sensing of aCDOM(440) enables characterization of ecosystem processes and aids in retrieval of chlorophyll a, a proxy for phytoplankton biomass. Spectrally adjacent band-ratio domains, e.g., blue to green, have previously been applied for remote sensing of aCDOM(440) in coastal and oceanic waters with similar results compared to more complex semi-analytical algorithms. Estimation of aCDOM(440) from ratios of the most spectrally separated ocean color wavebands (end members), e.g., ultraviolet (UV) to near-infrared (NIR), termed end-member analysis (EMA), has previously been shown to increase the accuracy of global aCDOM(440) retrievals from in-water observations of diffuse attenuation and to enable a unified algorithmic perspective without requiring regional adjustment of internal bio-optical parameters. EMA of above-water observations is evaluated herein, with a focus on coastal and inland waters in which increasing optical complexity and likelihood of bottom reflectance challenge the oceanic algorithms developed for deep and optically simple (case-1) waters. Analysis herein of three independent, in situ, bio-optical datasets indicates significant correlation between aCDOM(440) and end-member band ratios (next-generation 320 and 780 nm or legacy 412 and 670 nm ratios) with a coefficient of determination, R2, of 0.87 (log-scale) or higher based on a dataset spanning the dynamic range of global, conservative water bodies. For applicable wavelengths, EMA algorithms are shown to agree with case-1 relationships and to produce consistent log-scale uncertainties across more than three orders of magnitude in aCDOM(440) values (0.001–2.305 m􀀀1). EMA using UV and NIR wavelengths (320 and 780 nm) is applied to low-altitude airborne observations and satisfies 25% uncertainty based on unbiased percent differences (UPDs) within each of three dissimilar match-up sites ranging in aCDOM(440) from 0.02–0.57 m􀀀1. Results demonstrate that EMA is a useful and robust approach for the remote sensing of aCDOM(440) in coastal and inland waters, which are generally shallower, contain more optically complex environments, and span a greater range in aCDOM(440) than oceanic waters.

CDOM↗
DOE OSTI2015

Detailed investigation of optoelectronic and microstructural properties of plasma polymerized cyclohexane thin films: Dependence on the radiofrequency power

Optical properties of polymerized cyclohexane films deposited by radiofrequency plasma enhanced chemical vapor deposition technique at different radiofrequency powers onto glass and silicon substrates, are studied and correlated with the microstructure of the films, using a combination of atomic force microscopy, Raman and Fourier Transformer Infrared spectroscopy and optical measurements. The optical constants such as refractive index n, dielectric permittivity ε and extinction k and absorption α coefficients, are extracted from transmission and reflection spectra through the commercial software CODE. These constants lead, by using common theoretical models as Cauchy, Lorentz, Tauc and single effective oscillator, to the determination of the static refractive index n{sub s} and permittivity ε{sub s}, the plasma frequency ω{sub p}, the carrier density to effective mass ratio N/m{sub e}{sup *}, the optical conductivity σ{sub oc}, the optical band gap E{sub g} and the oscillation and dispersion energies E{sub 0} and E{sub d}, respectively. We find that n, ε{sub s}, ω{sub p}, N/m{sub e}{sup *}, E{sub d}, increase with radiofrequency power, while E{sub g} and E{sub 0} decrease in the same range of power. These results are well correlated with those obtained from atomic force microscopy, Raman and infrared measurements. They also indicate that the increase of the radiofrequency power promotes the fragmentation of the precursor and increases the carbon C-sp{sup 2} hybridization proportion, which results in an improvement of the optoelectronic properties of the films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A method for generating quantitative vapor-phase infrared spectra of solids: results for phenol, camphor, menthol, syringol, dicyclopentadiene and naphthalene

Here, a method is presented to generate quantitative vapor-phase infrared spectra from substances that naturally occur as solids with moderate volatility. The solid is gravimetrically dissolved into a solvent that has few infrared spectral features, typically CS 2 and CCl 4 separately. The solution is flowed at a constant rate from a linearly pumped syringe into a metered stream of nitrogen carrier gas regulated by a mass flow controller. The analyte/solvent mix is flash vaporized by volatilizing the solution across a heated stainless-steel surface as it emanates from the syringe tip. The N 2 gas-solution mixture is flowed into a long-path White cell thermostatted at a desired temperature, the long optical path compensating for the modest analyte mixing ratio. A composite spectrum is generated from typically ten or more 760-Torr pressure-broadened spectra over the 600 to 6500 cm -1 spectral range at 0.1 cm -1 spectral resolution. The solid analytes reported here using this novel technique include dicyclopentadiene, menthol, syringol, phenol, camphor, and naphthalene.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Extraction of water and speciation of trivalent lanthanides and americium in organophosphorus extractants

Complexes of the trivalent lanthanides and Am with di-2-ethylhexylphosphoric acid (HDEHP) dissolved in an aliphatic diluent were probed with UV–vis, X-ray absorption fine structure, and time-resolved fluorescence spectroscopy while the water concentration was determined by Karl Fischer titrations. In particular, our work focuses on the Nd-hypersensitive UV–vis absorbance region to identify the cause of changing absorbance values at 570 and 583 nm in relation to the pseudooctahedral Nd environment when coordinated with three HDEHP dimers. In contrast to recently reported interpretations, we establish that while impurities have an effect on this electronic transition band, a high water content can cause distortion of the pseudooctahedral symmetry of the six-coordinate Nd, resembling the reported spectra of the seven-coordinate Nd compounds. Extended X-ray absorption fine structure analysis of the Nd in high-concentration HDEHP solutions also points to an increase in the coordination number from 6 to 7. The spectral behavior of other lanthanides (Pr, Ho, Sm, and Er) and Am III as a function of the HDEHP concentration suggests that water coordination with the metal likely depends on the metal’s effective charge. Fluorescence data using lifetime studies and excitation and emission spectra support the inclusion of water in the Eu coordination sphere. Further, the role of the effective charge was confirmed by a comparison of the Gibbs free energies of six- and seven-coordinate La-HDEHP–H 2 O and Lu-HDEHP–H 2 O complexes using density functional theory. In contrast, HEH[EHP], the phosphonic acid analogue of HDEHP, exhibits a smaller capacity for water, and the electronic absorption spectra of Nd or Am appear to be unchanged, although the Pr spectra show a noticeable change in intensity as a function of the water content. As a result, electronic absorption extinction coefficients of Am III , Nd III , Pr III , Sm III , Er III , and Ho III as a function of the HDEHP concentration are reported for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology based on high-accuracy r 2 SCAN and HSE calculations in density functional theory. Using this method, we identify ten already synthesized materials between the inverse perovskite family, the barium silver pnictide family, the alkaline pnictide family, and ZnSnAs 2 as top candidates. Among these, ZnSnAs 2 emerges as the most promising candidate due to its experimentally verified band gap of 0.74 eV at 0 K and its cost-effective synthesis through Bridgman growth. BaAgP also shows potential with an HSE-calculated band gap of 0.64 eV, although further experimental validation is required. Lastly, we discover an additional material, Ca 3 BiP, which has not been previously synthesized, but exhibits a promising optical spectra and a band gap of 0.56 eV. The method applied in this work is sufficiently general to screen wider bandgap materials in high-throughput and now extended to narrow-band gap materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗