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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effects of vacuum ultraviolet irradiation on trapped charges and leakage currents of low-k organosilicate dielectrics

Vacuum ultraviolet (VUV) photoemission spectroscopy is utilized to investigate the distribution of trapped charges within the bandgap of low dielectric constant (low-k) organosilicate (SiCOH) materials. It was found that trapped charges are continuously distributed within the bandgap of porous SiCOH and the center of the trapped states is 1.3 eV above the valence band of the tested sample. By comparing photoemission spectroscopic results before and after VUV exposure, VUV irradiation with photon energies between 7.6 and 8.9 eV was found to deplete trapped charge while UV exposure with photon energies less than 6.0 eV induces more trapped charges in tested samples. Current-Voltage (IV) characteristics results show that the reliability of dielectrics is improved after VUV irradiation with photon energies between 7.6 and 8.9 eV, while UV exposure results in an increased level of leakage current and a decreased breakdown voltage, both of which are harmful to the reliability of the dielectric. This work shows that VUV irradiation holds the potential to substitute for UV curing in microelectronic processing to improve the reliability of low-k dielectrics by mitigating the leakage currents and trapped charges induced by UV irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparative study on the charge-trapping properties of TaAlO and ZrAlO high-k composites with designed band alignment

The charge-trapping memory (CTM) structures Pt/Al{sub 2}O{sub 3}/TaAlO/Al{sub 2}O{sub 3}/p-Si and Pt/Al{sub 2}O{sub 3}/ZrAlO/Al{sub 2}O{sub 3}/p-Si were fabricated by using rf-sputtering and atomic layer deposition techniques, in which the potentials at the bottom of the conduction band (PBCB) of high-k composites TaAlO and ZrAlO were specially designed. With a lower PBCB difference between TaAlO and p-Si than that between ZrAlO and p-Si, TaAlO CTM device shows a better charge-trapping performance. A density of trapped charges 2.88 × 10{sup 13}/cm{sup 2} at an applied voltage of ±7 V was obtained for TaAlO CTM device, and it could keep about 60% of initially trapped charges after 10 years. It was suggested that the PBCB difference between high-k composite and p-Si dominates their charge-trapping behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of dust charge fluctuation on multidimensional instability of dust-acoustic solitary waves in a magnetized dusty plasma with nonthermal ions

Simultaneous effects of dust charge fluctuation and nonthermal ions on the threshold point and growth rate of three-dimensional instability of dust-acoustic solitary waves (DASW) in magnetized dusty plasma have been investigated. In this model, dusty plasma consists of Maxwellian electrons, nonthermal ions, and micron size negatively charged dust particles. Modified Zakharov-Kuznetsov equation for DASW was derived employing a reductive perturbation method and its solitary answer under the influence of dust charge fluctuation and nonthermal ions has been studied. The dispersion relation of DASW has been derived using a small-k perturbation method. Results show that the direction and the magnitude of external magnetic field at which the instability takes place are strongly affected by the rate of dust charge fluctuation and nonthermality of ions. With increasing the number of nonthermal ions, the growth rate of instability decreases, while increasing the dust charge fluctuation increases the growth rate of instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Intra- and inter-layer charge redistribution in biased bilayer graphene

We investigate the spatial redistribution of the electron density in bilayer graphene in the presence of an interlayer bias within density functional theory. It is found that the interlayer charge redistribution is inhomogeneous between the upper and bottom layers and the transferred charge from the upper layer to the bottom layer linearly increases with the external voltage which further makes the gap at K point linearly increase. However, the band gap will saturate to 0.29 eV in the strong-field regime, but it displays a linear field dependence at the weak-field limit. Due to the AB-stacked way, two carbon atoms per unit cell in the same layer are different and there is also a charge transfer between them, making the widths of π valence bands reduced. In the bottom layer, the charge transfers from the direct atoms which directly face another carbon atom to the indirect atoms facing the center of the hexagon on the opposite layer, while the charge transfers from the indirect atoms to the direct atoms in the upper layer. Furthermore, there is a diploe between the upper and bottom layers which results in the reduction of the interlayer hopping interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Screening charge localization at LiNbO{sub 3} surface with Schottky junction

Screening charge localization was demonstrated by using a Schottky contact with LiNbO{sub 3} (LN). A Cr/LN stack structure with a 2 μm diameter hole array penetrating the Cr layer localized the screening charge of LN in the hole, although the Al/LN stack structure exhibited no surface charge localization behavior. X-ray photoelectron spectroscopy revealed that Cr formed a Schottky contact with LN, which prevents the screening charge from escaping from the hole arrays. The screening charge localization was enhanced by inserting SiO{sub 2} between the metal and LN, which moved the position of the Fermi level to mid gap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg{sub 0.1}Co{sub 0.1}Ni{sub 0.1}Cu{sub 0.1}Zn{sub 0.1})O{sub 0.5}, termed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and to probe whether simple expressions may exist that predict stability. The calculations predict that the average lattice constants of the ternary structures provide good approximations to that of the random structures. For J14, Bader charges are transferable between the binary, ternary, and random structures. For J14 + Sc and J14 + Li, average Bader charges in the entropic structures can be estimated from the ternary compositions. Addition of Sc to J14 reduces the majority of Cu, which show large displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent with experiment, and oxidizes some of Co as well as some of Ni and Cu. The Bader charges and spin-resolved density of states (DOS) for Co{sup +3} in J14 + Li are very different from Co{sup +2}, while for Cu and Ni the Bader charges form continuous distributions and the two DOS are similar for the two oxidation states. Experimental detection of different oxidation states may therefore be challenging for Cu and Ni compared to Co. Based on these results, empirical stability parameters for these entropic oxides may be more complicated than those for non-oxide entropic solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Longitudinal bunch shaping of picosecond high-charge MeV electron beams

With ever increasing demands for intensities in modern accelerators, the understanding of space-charge effects becomes crucial. Herein are presented measurements of optically shaped picosecond-long electron beams in a superconducting L-band linac over a wide range of charges, from 0.2 nC to 3.4 nC. At low charges, the shape of the electron beam is preserved, while at higher charge densities, modulations on the beam convert to energy modulations. Here, energy profile measurements using a spectrometer and time profile measurements using a streak camera reveal the dynamics of longitudinal space-charge on MeV-scale electron beams.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Charge transfer-tuned magnetism in Nd-substituted Gd 5 Si 4

We report a charge-transfer mechanism in tuning of magnetism of Nd-substituted Gd 5-x Nd x Si 4 (x = 1 and 2.5) compounds. The X-ray absorption near edge structure measurements demonstrated that Nd substitutions for Gd induce charge transfer of 5 d electrons from Gd to Nd. The charge transfer weakens spin-orbital coupling of Gd but strengthens that of Nd. Consequently, the magnetization responses of the substituted compounds to low magnetic fields are increased while their saturation magnetization is reduced. Electronic structure calculations showed that the charge transfer stabilizes a ferromagnetic and a ferrimagnetic structure in the compounds with x = 1 and 2.5, respectively, but that it does not change the 5 d –3 p hybridization significantly. It is suggested that the charge transfer of 5d electrons may occur in other rare earth-substituted Gd 5 Si 4 compounds allowing for tuning of their magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

Extended symmetry-adapted perturbation theory (XSAPT) uses a self-consistent charge embedding to capture many-body polarization, in conjunction with a pairwise-additive SAPT calculation of intermolecular interaction energies. The original implementation of XSAPT is based on charges that are fit to reproduce molecular electrostatic potentials, but this becomes a computational bottleneck in large systems. Charge embedding based on modified Hirshfeld atomic charges is reported here, which dramatically reduces the computational cost without compromising accuracy. Exemplary calculations are presented for supramolecular complexes such as C 60 @C 60 H 28 , a DNA intercalation complex, and a 323-atom model of a drug molecule bound to an enzyme active site. The proposed charge embedding should be useful in other fragment-based quantum chemistry methods as well.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as the voltage increases. Our findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

Wang, Xuepeng (ORCID:0000000285704546)↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

External charge compensation in etched gallium nitride measured by x-ray photoelectron spectroscopy

Electronic states at GaN surfaces and at regrowth and heteroepitaxy interfaces inhibit electronic device performance. Understanding electronic state configuration at the GaN surface is, therefore, crucial for the development of GaN-based devices, which are currently of considerable interest in power electronic applications. GaN and other wurtzite III-nitrides possess large spontaneous polarization along the c-axis, producing a bound sheet charge at the surface, which affects the electronic state configuration through the formation of internal and external compensation charges. Defects induced by conventional plasma-based dry etching methods may inhibit the internal screening of this bound charge and thus increase the concentration of external charged states. The surface band bending of n-type Ga-face GaN (0001) was measured with x-ray photoelectron spectroscopy after inductively coupled plasma etching to investigate the impact of dry etching on external charge compensation. GaN samples were etched using inductively coupled plasma with varying rf power and a novel plasma-enhanced atomic layer etching method using an oxidation, fluorination, and ligand-exchange mechanism. The band bending varied from 0.0 to 0.8 ± 0.1 eV for the samples measured.

Hatch, Kevin A. (ORCID:0000000283118623)↗
DOE OSTI2025

Charge transfer in transition metal dichalcogenide alloy heterostructures

Two-dimensional (2D) transition metal dichalcogenides and their alloys provide a unique platform for exploring interlayer charge transfer in van der Waals heterostructures. These structures are crucial for advancing the next-generation electronic, optoelectronic, and quantum devices. In this study, interlayer charge transfer in heterostructures composed of MoSe 2 , MoS 2 , and their alloy, MoSSe, is investigated using transient absorption, Raman, and photoluminescence spectroscopy. The experimental results reveal that electron transfer in the alloy heterostructures, MoSSe/MoS 2 and MoSe 2 /MoSSe, is faster than in the pure MoSe 2 /MoS 2 heterostructure, despite the smaller conduction band offsets of the alloy systems. Raman spectroscopy confirms that alloy layers support phonon modes matching those of the pure layers, aligning with theoretical models of phonon-assisted interlayer charge transfer. Additionally, efficient hole transfer is observed in both alloy heterostructures. The findings suggest transition metal dichalcogenides alloys can be used for engineering heterostructures with desired charge transfer properties. By leveraging compositionally tunable band gaps and optical properties, alloy-based heterostructures offer opportunities for designing tailored materials suitable for diverse applications such as photodetectors, light-emitting devices, and flexible electronics. Furthermore, the ultrafast charge transfer observed in these systems provides insights into the fundamental mechanisms governing interlayer interactions in 2D materials.

2D material↗
DOE OSTI2015

Effective charges and virial pressure of concentrated macroion solutions

The stability of colloidal suspensions is crucial in a wide variety of processes, including the fabrication of photonic materials and scaffolds for biological assemblies. The ionic strength of the electrolyte that suspends charged colloids is widely used to control the physical properties of colloidal suspensions. The extensively used two-body Derjaguin-Landau-Verwey-Overbeek (DLVO) approach allows for a quantitative analysis of the effective electrostatic forces between colloidal particles. DLVO relates the ionic double layers, which enclose the particles, to their effective electrostatic repulsion. Nevertheless, the double layer is distorted at high macroion volume fractions. Therefore, DLVO cannot describe the many-body effects that arise in concentrated suspensions. In this paper, we show that this problem can be largely resolved by identifying effective point charges for the macroions using cell theory. This extrapolated point charge (EPC) method assigns effective point charges in a consistent way, taking into account the excluded volume of highly charged macroions at any concentration, and thereby naturally accounting for high volume fractions in both salt-free and added-salt conditions. We provide an analytical expression for the effective pair potential and validate the EPC method by comparing molecular dynamics simulations of macroions and monovalent microions that interact via Coulombic potentials to simulations of macroions interacting via the derived EPC effective potential. The simulations reproduce the macroion-macroion spatial correlation and the virial pressure obtained with the EPC model. Finally, our findings provide a route to relate the physical properties such as pressure in systems of screened Coulomb particles to experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Formation and surface-stabilizing contributions to bare nanoemulsions created with negligible surface charge

The stabilization of nanoemulsions, nanosized oil droplets dispersed in water, is commonly achieved through the addition of surfactants and polymers. However, nanoemulsions in the absence of emulsifiers have been observed to acquire a significant negative charge at their surface, which ultimately contributes to their stability. While the source of this negative charge is disputed to this day, its presence is taken as an inherent property of the aqueous–hydrophobic interface. This report provides a look at the molecular structure and bonding characteristics of bare aqueous–hydrophobic nanoemulsion interfaces. We report the creation of bare nanoemulsions with near zero surface charge, which are marginally stable for several days. The process of creating these low-charge nanoemulsions (LCNEs) required rigorous cleaning procedures and proper solvent storage conditions. Using vibrational sum-frequency scattering spectroscopy, we measure the structure and bonding of the interfacial aqueous and hydrophobic phases. The surfaces of these LCNE samples possess a measurable free OH vibration, not found in previous studies and indicative of a clean interface. Tuning the nanoemulsion charge through addition of anionic surfactants, modeling potential surface-active contaminants, we observe the free OH to disappear and a reorientation of the interfacial hydrophobic molecules at micromolar surfactant concentrations. Notably, the free OH vibration provides evidence for stronger dispersion interactions between water molecules and the hydrophobic phase at the LCNE surface compared with similar planar water–alkane interfaces. We propose the stronger bonding interactions, in addition to an ordered interfacial aqueous layer, contribute to the delayed droplet coalescence and subsequent phase separation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Chiral charge erasure via thermal fluctuations of magnetic helicity

We consider a relativistic plasma of fermions coupled to an Abelian gauge field and carrying a chiral charge asymmetry, which might arise in the early Universe through baryogenesis. It is known that on large length scales, λ≳1/(αμ{sub 5}), the chiral anomaly opens an instability toward the erasure of chiral charge and growth of magnetic helicity. Here the chemical potential μ{sub 5} parametrizes the chiral asymmetry and α is the fine-structure constant. We study the process of chiral charge erasure through the thermal fluctuations of magnetic helicity and contrast with the well-studied phenomenon of Chern-Simons number diffusion. Through the fluctuation-dissipation theorem we estimate the amplitude and time scale of helicity fluctuations on the length scale λ, finding δ H∼λT and τ∼αλ{sup 3}T{sup 2} for a relativistic plasma at temperature T. We argue that the presence of a chiral asymmetry allows the helicity to grow diffusively for a time t∼T{sup 3}/(α{sup 5}μ{sub 5}{sup 4}) until it reaches an equilibrium value H∼μ{sub 5}T{sup 2}/α, and the chiral asymmetry is partially erased. If the chiral asymmetry is small, μ{sub 5}<T/α, this avenue for chiral charge erasure is found to be slower than the chiral magnetic effect for which t∼T/(α{sup 3}μ{sub 5}{sup 2}). This mechanism for chiral charge erasure can be important for the hypercharge sector of the Standard Model as well as extensions including U(1) gauge interactions, such as asymmetric dark matter models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

On cracking of charged anisotropic polytropes

Recently in [1], the role of electromagnetic field on the cracking of spherical polytropes has been investigated without perturbing charge parameter explicitly. In this study, we have examined the occurrence of cracking of anisotropic spherical polytropes through perturbing parameters like anisotropic pressure, energy density and charge. We consider two different types of polytropes in this study. We discuss the occurrence of cracking in two different ways ( i ) by perturbing polytropic constant, anisotropy and charge parameter ( ii ) by perturbing polytropic index, anisotropy and charge parameter for each case. We conclude that cracking appears for a wide range of parameters in both cases. Also, our results are reduced to [2] in the absence of charge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗