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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Interpretation of inverted photocurrent transients in organic lead halide perovskite solar cells: proof of the field screening by mobile ions and determination of the space charge layer widths

In Methyl Ammonium Lead Iodide (MAPI) perovskite solar cells, screening of the built-in field by mobile ions has been proposed as part of the cause of the large hysteresis observed in the current/voltage scans in many cells. Here, we show that photocurrent transients measured immediately (e.g. 100 μs) after a voltage step can provide direct evidence that this field screening exists. Just after a step to forward bias, the photocurrent transients are reversed in sign (i.e. inverted), and the magnitude of the inverted transients can be used to find an upper bound on the width of the space charge layers adjacent to the electrodes. This in turn provides a lower bound on the mobile charge concentration, which we find to be ≳1 x 10 17 cm -3 . Using a new photocurrent transient experiment, we show that the space charge layer thickness remains approximately constant as a function of bias, as expected for mobile ions in a solid electrolyte. We also discuss additional characteristics of the inverted photocurrent transients that imply either an unusually stable deep trapping, or a photo effect on the mobile ion conductivity.

14 SOLAR ENERGY↗
DOE OSTI2023

Interpreting inorganic compositional depth profiles to understand the rate-limiting step in vapor phase infiltration processes

Vapor phase infiltration (VPI) is a post-polymerization modification technique that infuses inorganics into polymers to create organic–inorganic hybrid materials with new properties. Much is yet to be understood about the chemical kinetics underlying the VPI process. The aim of this study is to create a greater understanding of the process kinetics that govern the infiltration of trimethyl aluminum (TMA) and TiCl 4 into PMMA to form inorganic-PMMA hybrid materials. To gain insight, this paper initially examines the predicted results for the spatiotemporal concentrations of inorganics computed from a recently posited reaction–diffusion model for VPI. This model provides insight on how the Damköhler number (reaction versus diffusion rates) and non-Fickian diffusional processes (hindering) that result from the material transforming from a polymer to a hybrid can affect the evolution of inorganic concentration depth profiles with time. Subsequently, experimental XPS depth profiles are collected for TMA and TiCl 4 infiltrated PMMA films at 90 °C and 135 °C. The functional behavior of these depth profiles at varying infiltration times are qualitatively compared to various computed predictions and conclusions are drawn about the mechanisms of each of these processes. TMA infiltration into PMMA appears to transition from a diffusion-limited process at low temperatures (90 °C) to a reaction-limited process at high temperatures (135 °C) for the film thicknesses investigated here (200 nm). While TMA appears to fully infiltrate these 200 nm PMMA films within a few hours, TiCl 4 infiltration into PMMA is considerably slower, with full saturation not occurring even after 2 days of precursor exposure. Infiltration at 90 °C is so slow that no clear conclusions about mechanism can be drawn; however, at 135 °C, the TiCl 4 infiltration into PMMA is clearly a reaction-limited process, with TiCl 4 permeating the entire thickness (at low concentrations) within only a few minutes, but inorganic loading continuously increasing in a uniform manner over a course of 2 days. Near-surface deviations from the uniform-loading expected for a reaction-limited process also suggest that diffusional hindering is high for TiCl 4 infiltration into PMMA. In conclusion, these results demonstrate a new, ex situ analysis approach for investigating the rate-limiting process mechanisms for vapor phase infiltration.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions

The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles quantum transport simulations. For all the junctions, the calculated transition voltage at positive polarity is in quantitative agreement with the experimental values and shows weak dependence on alterations of the Au-phenyl contact. When compared to the strong coupling at the Au-S contact, which dominates the alignment of various molecular orbitals with respect to the electrode Fermi level, the coupling at the Au-phenyl contact produces only a weak perturbation. Therefore, variations of the Au-phenyl contact can only have a minor influence on the transition voltage. These findings not only provide an explanation to the uniformity in the transition voltages found for π-conjugated molecules measured with different experimental methods, but also demonstrate the advantage of transition voltage spectroscopy as a tool for determining the positions of molecular levels in molecular devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Interpretation of time-of-flight distributions for neutral particles under pulsed laser evaporation using direct Monte Carlo simulation

A theoretical study of the time-of-flight (TOF) distributions under pulsed laser evaporation in vacuum has been performed. A database of TOF distributions has been calculated by the direct simulation Monte Carlo (DSMC) method. It is shown that describing experimental TOF signals through the use of the calculated TOF database combined with a simple analysis of evaporation allows determining the irradiated surface temperature and the rate of evaporation. Analysis of experimental TOF distributions under laser ablation of niobium, copper, and graphite has been performed, with the evaluated surface temperature being well agreed with results of the thermal model calculations. General empirical dependences are proposed, which allow indentifying the regime of the laser induced thermal ablation from the TOF distributions for neutral particles without invoking the DSMC-calculated database.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A physical interpretation of impedance at conducting polymer/electrolyte junctions

We monitor the process of dedoping in a planar junction between an electrolyte and a conducting polymer using electrochemical impedance spectroscopy performed during moving front measurements. The impedance spectra are consistent with an equivalent circuit of a time varying resistor in parallel with a capacitor. We show that the resistor corresponds to ion transport in the dedoped region of the film, and can be quantitatively described using ion density and drift mobility obtained from the moving front measurements. The capacitor, on the other hand, does not depend on time and is associated with charge separation at the moving front. This work offers a physical description of the impedance of conducting polymer/electrolyte interfaces based on materials parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interpretation of thermoelectric properties of Cu substituted LaCoO{sub 3} ceramics

The thermoelectric properties of LaCo{sub 1−x}Cu{sub x}O{sub 3−δ} is theoretically analyzed, it is observed that thermoelectric figure of merit ZT (=S{sup 2}σT/κ) is maximized by Cu substitution in LaCoO{sub 3} Ceramics at x=0.15. The lattice thermal conductivity and thermoelectric power were estimated by the scattering of phonons with defects, grain boundaries, electrons and phonons to evaluate the thermoelectric properties. We found that Cu substitution increase the phonon scattering with grain boundaries and defects which significantly increase the thermoelectric power and decrease the thermal conductivity. The present numerical analysis will help in designing more efficient thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Vibrational infrared (IR) spectra of gas-phase O–H⋅⋅⋅O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ν{sub 3}, ν{sub 9}, and ν{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Physical interpretation of Jeans instability in quantum plasmas

In this paper, we use the quantum hydrodynamics and its hydrostatic limit to investigate the newly posed problem of Jeans instability in quantum plasmas from a different point of view in connection with the well-known Chandrasekhar mass-limit on highly collapsed degenerate stellar configurations. It is shown that the hydrodynamic stability of a spherically symmetric uniform quantum plasma with a given fixed mass is achieved by increase in its mass-density or decrease in the radius under the action of gravity. It is also remarked that for masses beyond the limiting Jeans-mass, the plasma becomes completely unstable and the gravitational collapse would proceed forever. This limiting mass is found to depend strongly on the composition of the quantum plasma and the atomic-number of the constituent ions, where it is observed that heavier elements rather destabilize the quantum plasma hydrodynamically. It is also shown that the Chandrasekhar mass-limit for white dwarf stars can be directly obtained from the hydrostatic limit of our model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}

We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au{sub 3}{sup −}. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au{sub 3}{sup −} for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

In-situ microscale through-silicon via strain measurements by synchrotron x-ray microdiffraction exploring the physics behind data interpretation

In-situ microscale thermomechanical strain measurements have been performed in combination with synchrotron x-ray microdiffraction to understand the fundamental cause of failures in microelectronics devices with through-silicon vias. The physics behind the raster scan and data analysis of the measured strain distribution maps is explored utilizing the energies of indexed reflections from the measured data and applying them for beam intensity analysis and effective penetration depth determination. Moreover, a statistical analysis is performed for the beam intensity and strain distributions along the beam penetration path to account for the factors affecting peak search and strain refinement procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Theoretical interpretation of the electron mobility behavior in InAs nanowires

This work studies the electron mobility in InAs nanowires (NWs), by solving the Boltzmann Transport Equation under the Momentum Relaxation Time approximation. The numerical solver takes into account the contribution of the main scattering mechanisms present in III-V compound semiconductors. It is validated against experimental field effect-mobility results, showing a very good agreement. The mobility dependence on the nanowire diameter and carrier density is analyzed. It is found that surface roughness and polar optical phonons are the scattering mechanisms that mainly limit the mobility behavior. Finally, we explain the origin of the oscillations observed in the mobility of small NWs at high electric fields.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H{sub 2}O

We present in detail a theoretical model that provides absolute cross sections for simultaneous core-ionization core-excitation (K{sup −2}V ) and compare its predictions with experimental results obtained on the water molecule after photoionization by synchrotron radiation. Two resonances of different symmetries are assigned in the main K{sup −2}V peak and comparable contributions from monopolar (direct shake-up) and dipolar (conjugate shake-up) core-valence excitations are identified. The main peak is observed with a much greater width than the total experimental resolution. This broadening is the signature of nuclear dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Interpreting the nonlinear dielectric response of glass-formers in terms of the coupling model

Nonlinear dielectric measurements at high electric fields of glass-forming glycerol and propylene carbonate initially were carried out to elucidate the dynamic heterogeneous nature of the structural α-relaxation. Recently, the measurements were extended to sufficiently high frequencies to investigate the nonlinear dielectric response of faster processes including the so-called excess wing (EW), appearing as a second power law at high frequencies in the loss spectra of many glass formers without a resolved secondary relaxation. While a strong increase of dielectric constant and loss is found in the nonlinear dielectric response of the α-relaxation, there is a lack of significant change in the EW. A surprise to the experimentalists finding it, this difference in the nonlinear dielectric properties between the EW and the α-relaxation is explained in the framework of the coupling model by identifying the EW investigated with the nearly constant loss (NCL) of caged molecules, originating from the anharmonicity of the intermolecular potential. The NCL is terminated at longer times (lower frequencies) by the onset of the primitive relaxation, which is followed sequentially by relaxation processes involving increasing number of molecules until the terminal Kohlrausch α-relaxation is reached. These intermediate faster relaxations, combined to form the so-called Johari-Goldstein (JG) β-relaxation, are spatially and dynamically heterogeneous, and hence exhibit nonlinear dielectric effects, as found in glycerol and propylene carbonate, where the JG β-relaxation is not resolved and in D-sorbitol where it is resolved. Like the linear susceptibility, χ{sub 1}(f), the frequency dispersion of the third-order dielectric susceptibility, χ{sub 3}(f), was found to depend primarily on the α-relaxation time, and independent of temperature T and pressure P. I show this property of the frequency dispersions of χ{sub 1}(f) and χ{sub 3}(f) is the characteristic of the many-body relaxation dynamics of interacting systems which are governed solely by the intermolecular potential, and thermodynamic condition plays no role in this respect. Although linked to χ{sub 3}(f), dynamic heterogeneity is one of the parallel consequences of the many-body dynamics, and it should not be considered as the principal control parameter for the other dynamic properties of glassforming systems. Results same as χ{sub 3}(f) at elevated pressures had been obtained before by molecular dynamics simulations from the four-points correlation function and the intermediate scattering function. Naturally all properties obtained from the computer experiment, including dynamics heterogeneity, frequency dispersion, the relation between the α- and JG β-relaxation, and the breakdown of the Stokes-Einstein relation, are parallel consequences of the many-body relaxation dynamics governed by the intermolecular potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗