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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants

Dielectric-dependent screened Hartree–Fock (HF) exchange potential and Slater-formula have been reported, where the ratio of the HF exchange term mixed into potentials is inversely proportional to the dielectric constant of the target semiconductor. This study introduces a position-dependent dielectric constant method in which the dielectric constant is partitioned between the atoms in a semiconductor. These partitioned values differ depending on the electrostatic environment surrounding the atoms and lead to position-dependent atomic dielectric constants. These atomic dielectric constants provide atomic orbital-based matrix elements for the screened exchange potentials. Energy band structures of several semiconductors and insulators are also presented to validate this approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

A low-temperature synthesis coupled with mild activation produces zeolite films exhibiting low dielectric constant (low-k) matching the theoretically predicted and experimentally measured values for single crystals. This synthesis and activation method allows for the fabrication of a device consisting of a b-oriented film of the pure-silica zeolite MFI (silicalite-1) supported on a gold-coated silicon wafer. The zeolite seeds are assembled by a manual assembly process and subjected to optimized secondary growth conditions that do not cause corrosion of the gold underlayer, while strongly promoting in-plane growth. The traditional calcination process is replaced with a non-thermal photochemical activation to ensure preservation of an intact gold layer. The dielectric constant (k), obtained through measurement of electrical capacitance in a metal-insulator-metal configuration, highlights the ultralow k approximate to 1.7 of the synthetized films, which is among the lowest values reported for an MFI film. There is large improvement in elastic modulus of the film (E approximate to 54 GPa) over previous reports, potentially allowing for integration into silicon wafer processing technology.

Tiriolo, Raffaele↗
DOE OSTI2014

Effect of vacuum-ultraviolet irradiation on the dielectric constant of low-k organosilicate dielectrics

Vacuum ultraviolet (VUV) irradiation is generated during plasma processing in semiconductor fabrications, while the effect of VUV irradiation on the dielectric constant (k value) of low-k materials is still an open question. To clarify this problem, VUV photons with a range of energies were exposed on low-k organosilicate dielectrics (SiCOH) samples at room temperature. Photon energies equal to or larger than 6.0 eV were found to decrease the k value of SiCOH films. VUV photons with lower energies do not have this effect. This shows the need for thermal heating in traditional ultraviolet (UV) curing since UV light sources do not have sufficient energy to change the dielectric constant of SiCOH and additional energy is required from thermal heating. In addition, 6.2 eV photon irradiation was found to be the most effective in decreasing the dielectric constant of low-k organosilicate films. Fourier Transform Infra-red Spectroscopy shows that these 6.2 eV VUV exposures removed organic porogens. This contributes to the decrease of the dielectric constant. This information provides the range of VUV photon energies that could decrease the dielectric constant of low-k materials most effectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Free-Charge Carrier Generation in Homojunction Non-Polymeric Organic Semiconductor Films - The Role of the Optical Frequency Dielectric Constant

Engineering the dielectric constant (..epsilon..) to lower the exciton binding energy of the light-absorbing semiconductor can improve organic photovoltaic (OPV) device performance. Here, a series of materials are reported with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) acceptor end groups and a central glycolated bis(4H-cyclopenta[2,1-b:3,4-b']dithiophene) unit with large low-frequency (..epsilon..lf = 7.4-7.9 at 0.1-0.2 MHz) and optical-frequency (..epsilon..opt up to 6.6 at 2 x 1014 Hz) dielectric constants. The INCN end groups differed in whether they were protonated, chlorinated, or fluorinated, with the latter having the highest ..epsilon..opt. An ..epsilon..opt of 6.6 is predicted to lead to a low exciton binding energy of ~0.04 eV. Time-resolved microwave conductivity measurements showed a temperature-dependent yield-mobility product, with it increasing linearly from 340 K. The onset temperature was near that required to overcome the calculated exciton binding energy and indicates increased free charge generation in a homojunction film. Room temperature transient absorption spectroscopy revealed that photoexcitation rapidly converted to a lower energy state that was consistent with the formation of polarons or a charge transfer state. This work provides experimental evidence of the importance of ..epsilon..opt for the generation of free charges, and a strategy for development of efficient single chromophore homojunction OPV devices.

charge generation↗
DOE OSTI2024

Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry

The dielectric constant is a critical parameter in many energy-related applications. Typically, increasing the dielectric constant of soft materials involves adding high dielectric constant polar liquids or inorganic fillers, but there are limitations to this approach due to safety concerns with volatile and flammable solvents and the agglomeration of inorganic fillers. An alternative approach is to add zwitterionic liquids that exhibit exceptionally high dielectric constants with negligible volatility. Here, we report the synthesis of a series of zwitterionic liquids containing an imidazolium cation, exhibiting the highest dielectric constant among all organic molecules (∼350 at 293 K). The cation–anion linkage was tailored in a wide range between three and nine carbons, rendering the zwitterion dipole from 25 to 52 D. Comparing the dielectric constant for zwitterions with different anions (i.e., sulfonylimide, sulfonate, and carboxylate) reveals the beneficial impacts of the delocalized sulfonylimide anion vs the carboxylate anion due to the enlarged molecular dipole and more homogenous liquid morphology. Molecular dipole and liquid morphology are identified as the keys to developing high dielectric constant zwitterionic liquids. The extremely high dielectric constant accessible with the proposed molecular design paves new avenues for developing high dielectric constant zwitterions that act as dielectricizers.

Chemistry↗
DOE OSTI2026

A Solid State Zwitterionic Plastic Crystal with High Static Dielectric Constant

The dielectric data in Figure 3, Figure 4, Figure S6 of the published paper was extracted from 2EOIMTSA-BDS-DATA .txt file. This file can be directly opened using a text file editor. It can also be imported to Excel/ Origin for further plotting and analysis. The G' and G'' in Figure 3 of the publihsed paper was plotted from data in file 2EOImTSA-temperature-sweep.xlsx. This file can be directly opend using Excel. The details of DFT simulations mentioned in Figure 2, Figure 7, and Figure S9 of the published paper are included in the DFT.zip file.

Huang, Zitan [Pennsylvania State University]↗
DOE OSTI2026

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant

Solid materials with a high dielectric constant have a wide range of applications in the energy storage field. In this research, an imidazolium-based zwitterion is designed, synthesized, and confirmed to have a plastic crystal phase based on the following experimental and computational evidence: (i) the presence of long-range order with weak intermolecular forces and competing attractive-repulsive interactions along different crystallographic directions; (ii) the observation of more than one endotherm on heating including a solid-solid phase transition at T s-s = −26 °C and melting of the plastic crystal at T m = 72°C; (iii) a low entropy of fusion at melting (2.1 JK −1 mol −1 ); (iv) a strongly anisotropic morphology; (v) relatively fast dynamics originating from short-range degrees of freedom. Furthermore, it exhibits a very high dielectric constant in the plastic crystal solid state (147 at −10°C and 103 at 70°C) due to the rotational degrees of freedom of plastic crystals that arise from weak net intermolecular interactions of zwitterions due to only having two carbons between the anion and cation. This material conveniently remains in the plastic crystal phase within 50 K of ambient temperature. This discovery opens new opportunities in the search for solid-state high dielectric constant materials.

dielectric relaxation↗
DOE OSTI2013

Structure and performance of dielectric films based on self-assembled nanocrystals with a high dielectric constant

Self-assembled films built from nanoparticles with a high dielectric constant are attractive as a foundation for new dielectric media with increased efficiency and range of operation, due to the ability to exploit nanofabrication techniques and emergent electrical properties originating from the nanoscale. However, because the building block is a discrete one-dimensional unit, it becomes a challenge to capture potential enhancements in dielectric performance in two or three dimensions, frequently due to surface effects or the presence of discontinuities. This is a recurring theme in nanoparticle film technology when applied to the realm of thin film semiconductor and device electronics. We present the use of chemically synthesized. (Ba; Sr)TiO3 nanocrystals, and a novel deposition-polymerization technique, as a means to fabricate the dielectric layer. The effective dielectric constant of the film is tunable according to nanoparticle size, and effective film dielectric constants of up to 34 are enabled. Wide area and multilayer dielectrics of up to 8 cm(2) and 190 nF are reported, for which the building block is an 8 nm nanocrystal. We describe models for assessing dielectric performance, and distinct methods for improving the dielectric constant of a nanocrystal thin film. The approach relies on evaporatively driven assembly of perovskite nanocrystals with uniform size distributions in a tunable 7-30 nm size range, coupled with the use of low molecular weight monomer/polymer precursor chemistry that can infiltrate the porous nanocrystal thin film network post assembly. The intercrystal void space (low k dielectric volume fraction) is minimized, while simultaneously promoting intercrystal connectivity and maximizing volume fraction of the high k dielectric component. Furfuryl alcohol, which has good affinity to the surface of. (Ba; Sr ) TiO3 nanocrystals and miscibility with a range of solvents, is demonstrated

Huang, LM↗
DOE OSTI2022

Investigating the dielectric constant of barium titanate in a polymer-matrix nanocomposite

Barium titanate (BTO) is a ferroelectric material used in capacitors because of its high bulk dielectric constant. However, the impact of the size of BTO on its dielectric constant is not yet fully understood and is highly contested. Here, we present an investigation into the dielectric constant of BTO nanoparticles with diameters ranging between 50 and 500 nm. BTO nanoparticles were incorporated into acrylonitrile butadiene styrene and injection molded into parallel plate capacitors, which were used to determine nanocomposite dielectric constants. The dielectric constants of BTO nanoparticles were obtained by combining experimental measurements with computational results from COMSOL simulations of ABS-matrix nanocomposites containing BTO. The dielectric constant of BTO was observed to be relatively constant at nanoparticle diameters as small as 200 nm but sharply declined at smaller nanoparticle sizes. Overall, these results will be useful in the development of improved energy storage and power conditioning systems utilizing BTO nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of chemical substituents attached to the zwitterion cation on dielectric constant

Materials with high dielectric constant, ε s , are desirable in a wide range of applications including energy storage and actuators. Recently, zwitterionic liquids have been reported to have the largest ε s of any liquid and, thus, have the potential to replace inorganic fillers to modulate the material ε s . Although the large ε s for zwitterionic liquids is attributed to their large molecular dipole, the role of chemical substituents attached to the zwitterion cation on ε s is not fully understood, which is necessary to enhance the performance of soft energy materials. Here, we report the impact of zwitterionic liquid cation chemical substituents on ε s (50 < ε s < 300 at room temperature). Dielectric relaxation spectroscopy reveals that molecular reorientation is the main contributor to the high ε s . The low Kirkwood factor g calculated for zwitterionic liquids (e.g., 0.1–0.2) suggests the tendency for the antiparallel zwitterion dipole alignment expected from the strong electrostatic intermolecular interactions. With octyl cation substituents, the g is decreased due to the formation of hydrophobic-rich domains that restrict molecular reorientation under applied electric fields. In contrast, when zwitterion cations are functionalized with ethylene oxide (EO) segments, g increases due to the EO segments interacting with the cations, allowing more zwitterion rotation in response to the applied field. The reported results suggest that high ε s zwitterionic liquids require a large molecular dipole, compositionally homogeneous liquids (e.g., no aggregation), a maximized zwitterion number density, and a high g, which is achievable by incorporating polar chemical substituents onto the zwitterion cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Distance-dependent dielectric constant at the calcite/electrolyte interface: Implication for surface complexation modeling

Hypothesis: The electrical double layer formed at the mineral/electrolyte interface is often modeled using mean-field approaches based on a continuum description of the solvent whose dielectric constant is assumed to decrease monotonically with decreasing distance to the surface. In contrast, molecular simulations show that the solvent polarizability oscillates near the surface similar to the water density profile - as shown previously, for example, by Bonthuis et al. (D.J. Bonthuis, S. Gekle, R.R. Netz, Dielectric Profile of Interfacial Water and its Effect on Double-Layer Capacitance, Phys Rev Lett 107(16) (2011) 166102). Here, we showed that molecular and mesoscale pictures agree by spatially averaging the dielectric constant obtained from molecular dynamics simulations over the distances relevant to the mean-field representation. In addition, the values of capacitances used to describe the electrical double layer in Surface Complexation Models (SCMs) of the mineral/electrolyte interface can be estimated using molecularly informed spatially averaged dielectric constants and positions of hydration layers. Experiments: First, we used molecular dynamics simulations to model the calcite 101¯4/electrolyte interface. Next, by using atomistic trajectories, we calculated the distance-dependent static dielectric constant and water density in the direction normal to the. Finally, we applied spatial compartmentalization consistent with the model of parallel-plate capacitors connected in series to estimate SCM capacitances. Findings: Computationally expensive simulations are required to determine the dielectric constant profile of interfacial water near the mineral surface. On the other hand, water density profiles are readily assessable from much shorter simulation trajectories. Our simulations confirmed that dielectric and water density oscillations at the interface are correlated. Here, we parametrized linear regression models to estimate the dielectric constant directly from the local water density. This is a significant computational shortcut compared to slowly converging calculations relying on total dipole moment fluctuations. The amplitude of the interfacial dielectric constant oscillation can exceed the dielectric constant of the bulk water, suggesting an ice-like frozen state, but only if there are no electrolyte ions. The interfacial accumulation of electrolyte ions causes a decrease in the dielectric constant due to the reduction of water density and re-orientation of water dipoles in ion hydration shells. Finally, we show how to use the computed dielectric properties to estimate SCM's capacitances.

58 GEOSCIENCES↗
DOE OSTI2024

Influence of the Dielectric Constant on the Ionic Current Rectification of Bipolar Nanopores

In this paper, we investigate how the dielectric constant, ϵ, of an electrolyte solvent influences the current rectification characteristics of bipolar nanopores. It is well recognized that bipolar nanopores with two oppositely charged regions rectify current when exposed to an alternating electric potential difference. Here, we consider dilute electrolytes with NaCl only and with a mixture of NaCl and charged nanoparticles. These systems are studied using two levels of description, all-atom explicit water molecular dynamics (MD) simulations and coarse-grained implicit solvent MD simulations. The charge density and electric potential profiles and current-voltage relationship predicted by the implicit solvent simulations with ϵ = 11.3 show good agreement with the predictions from the explicit water simulations. Under nonequilibrium conditions, the predictions of the implicit solvent simulations with a dielectric constant closer to the one of bulk water are significantly different from the predictions obtained with the explicit water model. Further, these findings are closely aligned with experimental data on the dielectric constant of water when confined to nanometric spaces, which suggests that ϵ decreases significantly compared to its value in the bulk. Moreover, the largest electric current rectification is observed in systems containing nanoparticles when ϵ = 78.8. Using enhanced sampling, we have shown that this larger rectification arises from the presence of a significantly deeper minimum in the free energy of the system with a larger ϵ, and when a negative voltage bias is applied. Since implicit solvent models and mean-field continuum theories are often used to design Janus membranes based on bipolar nanopores, this work highlights the importance of properly accounting for the effects of confinement on the dielectric constant of the electrolyte solvent. The results presented here indicate that the dielectric constant in implicit solvent simulations may be used as an adjustable parameter to approximately account for the effects of nanometric confinement on aqueous electrolyte solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Reconfigurable Planar Capacitor Sensor for Thru the Jacket Dielectric Constant Measurement of Cable Insulation

Planar capacitor sensors have been proposed to measure the aging-related dielectric constant variation of the jacket or insulation materials of cables. Although capacitor sensors have been used to monitor the aging of cable insulation by removing the jacket, through the jacket measurement of cable insulation dielectric constant variation is difficult because once the sensor is placed on the jacket it would either measure the aging of the jacket or that of the jacket and insulation together. A reconfigurable sensor along with innovative cable-specific models could be used to determine the jacket and insulation aging using the same sensor. For the proposed novel reconfigurable sensor, the electric field penetration depth is changed by activating and deactivating PIN diode switches. In one instance, the sensor measures the dielectric constant variation of the jacket, while in the next, it measures the dielectric constant variation of both the jacket and the insulation. Here, by leveraging previously developed capacitance estimation models from large-scale finite element simulations for a specific cable, these two sets of measurement data are used to evaluate the aging-related dielectric constant variation of the insulation. Experimental data from aged cable specimens are presented to demonstrate the operation of the sensor.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Increase of dielectric constant in PVDF by incorporating La{sub 1.8}Sr{sub 0.2}NiO{sub 4} into its matrix

To obtain the material with high dielectric constant and high dielectric strength for the technological applications, nanocomposite of Lanthanum Strontium Nickelete (La{sub 1.8}Sr{sub 0.2}NiO{sub 4}) as nanofiller and polyvinylidene fluoride (PVDF) as polymer matrix has been prepared. The different nanofiler weight concentration varies from 2-8 weight percent. X-ray diffraction technique confirms the phase formation of nanocomposite. Differential scanning calorimeter (DSC) has been employed to study the percentage of crystallinity and Impedance measurement has been carried out to study the dielectric constant. DSC analysis shows decreasing trend of crystallinity whereas impedance analysis gives increasing dielectric constant with increasing La{sub 1.8}Sr{sub 0.2}NiO{sub 4} concentration in the nanocomposite. Also, these materials can be used as insulator in the transformer as the strength and dielectric behavior of present composite meets the technological requirements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic transport in two-dimensional high dielectric constant nanosystems

There has been remarkable recent progress in engineering high-dielectric constant two dimensional (2D) materials, which are being actively pursued for applications in nanoelectronics in capacitor and memory devices, energy storage, and high-frequency modulation in communication devices. Yet many of the unique properties of these systems are poorly understood and remain unexplored. Here we report a numerical study of hopping conductivity of the lateral network of capacitors, which models two-dimensional insulators, and demonstrate that 2D long-range Coulomb interactions lead to peculiar size effects. We find that the characteristic energy governing electronic transport scales logarithmically with either system size or electrostatic screening length depending on which one is shorter. Our results are relevant well beyond their immediate context, explaining, for example, recent experimental observations of logarithmic size dependence of electric conductivity of thin superconducting films in the critical vicinity of superconductor-insulator transition where a giant dielectric constant develops. Our findings mark a radical departure from the orthodox view of conductivity in 2D systems as a local characteristic of materials and establish its macroscopic global character as a generic property of high-dielectric constant 2D nanomaterials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Dielectric constant extraction of graphene nanostructured on SiC substrates from spectroscopy ellipsometry measurement using Gauss–Newton inversion method

The extraction of the dielectric constant of nanostructured graphene on SiC substrates from spectroscopy ellipsometry measurement using the Gauss-Newton inversion (GNI) method has been done. This study aims to calculate the dielectric constant and refractive index of graphene by extracting the value of ψ and Δ from the spectroscopy ellipsometry measurement using GNI method and comparing them with previous result which was extracted using Drude-Lorentz (DL) model. The results show that GNI method can be used to calculate the dielectric constant and refractive index of nanostructured graphene on SiC substratesmore faster as compared to DL model. Moreover, the imaginary part of the dielectric constant values and coefficient of extinction drastically increases at 4.5 eV similar to that of extracted using known DL fitting. The increase is known due to the process of interband transition and the interaction between the electrons and electron-hole at M-points in the Brillouin zone of graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

High Dielectric Constant Polycarbonate/Nylon Multilayer Films Capacitors with Self-Healing Capability

With the fast development of high-temperature metal oxide semiconductor field effect transistors for power electronics in electric vehicles, current state-of-the-art biaxially oriented polypropylene (BOPP) film capacitors need further improvement because they have a temperature rating of only 85 °C without derating the voltage to maintain a long lifetime. If a high-temperature polymer can replace BOPP without sacrificing the overall dielectric performance and cost, it is possible to remove the current water-cooling system for capacitors and significantly reduce the cost of the power electronic unit. In this work, we demonstrated new polycarbonate (PC)/nylon multilayer films (MLFs), which has a potential for even higher temperature rating because of the higher melting temperature for nylons (e.g., nylon-6). Structural and dielectric studies showed that these PC/nylon MLFs had a similar dielectric performance, such as dielectric constant, dielectric loss, and breakdown strength, as the PC/poly(vinylidene fluoride) PVDF MLFs, which were developed in the past. These PC/nylon MLFs could perform well up to 120 °C, which was limited by the glass transition temperature of PC at 145 °C. Here, more intriguingly, packaged PC/nylon-12 MLF capacitors exhibited a self-healing capability, which had been difficult for packaged high-temperature film capacitors. Because self-healing is such a fundamental requirement for polymer film capacitors, our PC/nylon MLFs offer a potential for next-generation high-temperature and high-energy density film capacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗