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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 OSTI2020

Interplay of negative electronic compressibility and capacitance enhancement in lightly-doped metal oxide Bi 0.95 La 0.05 FeO 3 by quantum capacitance model

Light-sensitive capacitance variation of Bi 0.95 La 0.05 FeO 3 (BLFO) ceramics has been studied under violet to UV irradiation. The reversible capacitance enhancement up to 21% under 405 nm violet laser irradiation has been observed, suggesting a possible degree of freedom to dynamically control this in high dielectric materials for light-sensitive capacitance applications. By using ultraviolet photoemission spectroscopy (UPS), we show here that exposure of BLFO surfaces to UV light induces a counterintuitive shift of the O 2p valence state to lower binding energy of up to 243 meV which is a direct signature of negative electronic compressibility (NEC). A decrease of BLFO electrical resistance agrees strongly with the UPS data suggesting the creation of a thin conductive layer on its insulating bulk under light irradiation. By exploiting the quantum capacitance model, we find that the negative quantum capacitance due to this NEC effect plays an important role in this capacitance enhancement.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum capacitance of graphene in contact with metal

We report a versatile computation method to quantitatively determine the quantum capacitance of graphene when it is in contact with metal. Our results bridge the longstanding gap between the theoretically predicted and experimentally measured quantum capacitance of graphene. Contrary to popular assumptions, the presence of charged impurities or structural distortions of graphene are not the only sources of the asymmetric capacitance with respect to the polarity of the bias potential and the higher-than-expected capacitance at the Dirac point. They also originate from the field-induced electronic interactions between graphene and metal. We also provide an improved model representation of a metal–graphene junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Gate Quantum Capacitance Effects in Nanoscale Transistors

As the physical dimensions of a transistor gate continue to shrink to a few atoms, performance can be increasingly determined by the limited electronic density of states (DOS) in the gate and the gate quantum capacitance (C Q ). We demonstrate the impact of gate C Q and the dimensionality of the gate electrode on the performance of nanoscale transistors through analytical electrostatics modeling. For low-dimensional gates, the gate charge can limit the channel charge, and the transfer characteristics of the device become dependent on the gate DOS. Here, we experimentally observe for the first time, room-temperature gate quantization features in the transfer characteristics of single-walled carbon nanotube (CNT)-gated ultrathin silicon-on-insulator (SOI) channel transistors; features which can be attributed to the Van Hove singularities in the one-dimensional DOS of the CNT gate. In addition to being an important aspect of future transistor design, potential applications of this phenomenon include multilevel transistors with suitable transfer characteristics obtained via engineered gate DOS.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Harnessing Quantum Capacitance in 2D Material/Molecular Layer Junctions for Novel Electronic Device Functionality

Two-dimensional (2D) materials promise advances in electronic devices beyond Moore’s scaling law through extended functionality, such as non-monotonic dependence of device parameters on input parameters. However, the robustness and performance of effects like negative differential resistance (NDR) and anti-ambipolar behavior have been limited in scale and robustness by relying on atomic defects and complex heterojunctions. In this paper, we introduce a novel device concept that utilizes the quantum capacitance of junctions between 2D materials and molecular layers. We realized a variable capacitance 2D molecular junction (vc2Dmj) diode through the scalable integration of graphene and single layers of stearic acid. The vc2Dmj exhibits NDR with a substantial peak-to-valley ratio even at room temperature and an active negative resistance region. The origin of this unique behavior was identified through thermoelectric measurements and ab initio calculations to be a hybridization effect between graphene and the molecular layer. The enhancement of device parameters through morphology optimization highlights the potential of our approach toward new functionalities that advance the landscape of future electronics.

2D materials↗
DOE OSTI2015

Polycrystalline VO{sub 2} film characterization by quantum capacitance measurement

Capacitance measurement is performed using a home-built bridge on quasi two-dimensional vanadium dioxide films grown on silicon-dioxide/p-doped silicon substrates. Correlated effects appearing in the quantum capacitance are obtained as a function of temperature at low frequencies. The thermodynamic density of states reveals the opening band gap in the insulating monoclinic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Analytical carrier density and quantum capacitance for graphene

A disorder based analytical carrier density for graphene is presented here. The carrier density, a basic property of all semiconductors, is obtained based on exponential distribution describing the potential fluctuations induced by impurities and shows good agreement with numerical results. The quantum capacitance is subsequently derived from the carrier density, with a good agreement with experimental measurements. A method for extracting the gate coupling function is also proposed, which relates the internal surface potential with the external applied gate voltage. The essential properties of graphene device physics, such as the temperature, material disorder, and surface potential dependences, are captured in these analytical equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Enhancing Graphene Capacitance by Nitrogen: Effects of Doping Configuration and Concentration

Recent experiments have shown that nitrogen doping enhances capacitance in carbon electrode supercapacitors. However, a detailed study of the effect of N-doping on capacitance is still lacking. In this paper, we study the doping concentration and the configuration effect on the electric double-layer (EDL) capacitance, quantum capacitance, and total capacitance. It is found that pyridinic and graphitic nitrogens can increase the total capacitance by increasing quantum capacitance, but pyrrolic configuration limits the total capacitance due to its much lower quantum capacitance than the other two configurations. We also find that, unlike the graphitic and pyridinic nitrogens, the pyrrolic configuration's quantum capacitance does not depend on the nitrogen concentration, which may explain why some capacitance versus voltage measurements of N-doped graphene exhibit a V-shaped curve similar to that of undoped graphene. Our investigation provides a deeper understanding of the capacitance enhancement of the N-doping effect in carbon electrodes and suggests a potentially effective way to optimize the capacitance by controlling the type of N-doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Contribution of dielectric screening to the total capacitance of few-layer graphene electrodes

We apply joint density functional theory (JDFT), which treats the electrode/electrolyte interface self-consistently, to an electric double-layer capacitor (EDLC) based on few-layer graphene electrodes. The JDFT approach allows us to quantify a third contribution to the total capacitance beyond quantum capacitance (C Q ) and EDL capacitance (C EDL ). This contribution arises from the dielectric screening of the electric field by the surface of the few-layer graphene electrode, and we therefore term it the dielectric capacitance (C Dielec ). We find that C Dielec becomes significant in affecting the total capacitance when the number of graphene layers in the electrode is more than three. In conclusion, our investigation sheds new light on the significance of the electrode dielectric screening on the capacitance of few-layer graphene electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface

We study a newly devised quantum mechanics capacitance molecular mechanics (QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM–CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.

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

Capacitive Energy Extraction by Few-Layer Graphene Electrodes

Capacitive double-layer expansion is a promising technology to harvest energy arising from the salinity difference between freshwater and seawater. Its optimal performance requires a careful selection of the operation potentials and electrode materials. While carbonaceous materials such as graphene and various forms of activated carbons are routinely used as the electrodes, there is little knowledge on how the quantum capacitance and the electric double-layer (EDL) capacitance, which are on the same order of magnitude, affect the capacitive performance. Toward understanding that from a theoretical perspective, here we study the capacitive energy extraction with graphene electrodes as a function of the number of graphene layers. The classical density functional theory is joined with the electronic density functional theory to obtain the EDL and the quantum capacitance, respectively. The theoretical results show that the quantum capacitance contribution plays a dominant role in extracting energy using the single-layer graphene, but its effect diminishes as the number of graphene layers increases. The overall extracted energy is dominated by the EDL contribution beyond about four graphene layers. Electrodes with more graphene layers are able to extract more energy at low charging potential. Here, because many porous carbons have nanopores with stacked graphene layers, our theoretical predictions are useful to identify optimal operation parameters for capacitive energy extraction with porous electrodes of different wall thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Origins and Implications of Interfacial Capacitance Enhancements in C 60 -Modified Graphene Supercapacitors

Understanding and controlling the electrical response at a complex electrode–electrolyte interface is key to the development of next-generation supercapacitors and other electrochemical devices. In this work, we apply a theoretical framework based on the effective screening medium and reference interaction site model to explore the role of electrical double-layer (EDL) formation and its interplay with quantum capacitance in graphene-based supercapacitors. In addition to pristine graphene, we investigate a novel C60-modified graphene supercapacitor material, which promises higher charge-storage capacity. Beyond the expected enhancement in the quantum capacitance, we find that the introduction of C60 molecules significantly alters the EDL response. These changes in EDL are traced to the interplay between surface morphology and charge localization character and ultimately dominate the overall capacitive improvement in the hybrid system. Our study highlights a complex interplay among surface morphology, electronic structure, and interfacial capacitance, suggesting general improvement strategies for optimizing carbon-based supercapacitor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Anticorrelation of compressibility and resistivity in a microwave-irradiated two-dimensional electron system

Here, we report our direct study of the compressibility on an ultrahigh mobility two-dimensional electron system ( μ e ~ 1 × 10 7 cm 2 /V s) in GaAs/AlGaAs quantum wells under microwave irradiation. The field penetration current results show that the quantum capacitance oscillates with microwave-induced resistance oscillations, yet, the trend is opposite with respect to the compressibility of equilibrium states in previous theoretical explanations. The anomalous phenomena provide a platform for study on the nonequilibrium system under microwaves. Moreover, the quantum capacitance indication for a multiphoton process around j = 1 / 2 is detected under an intensive microwave below 30 GHz.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Quantum Effects on the Capacitance of Graphene-Based Electrodes

We recently measured quantum capacitance for electric double layers (EDL) at electrolyte/graphene interfaces. However, the importance of quantum capacitance in realistic carbon electrodes is not clear. Toward understanding that from a theoretical perspective, here we studied the quantum capacitance and total capacitance of graphene electrodes as a function of the number of graphene layers. The quantum capacitance was obtained from electronic density functional theory based on fixed band approximation with an implicit solvation model, while the EDL capacitances were from classical density functional theory. We found that quantum capacitance plays a dominant role in total capacitance of the single-layer graphene both in aqueous and ionic-liquid electrolytes but the contribution decreases as the number of graphene layers increases. Moreover, the total integral capacitance roughly levels off and is dominated by the EDL capacitance beyond about four graphene layers. Finally, because many porous carbons have nanopores with stacked graphene layers at the surface, this research provides a good estimate of the effect of quantum capacitance on their electrochemical performance.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design]

Understanding the impact of interfacial electric fields on electronic structure is crucial to improving the performance of materials in applications based on charged interfaces. Supercapacitors store energy directly in the strong interfacial field between a solid electrode and a liquid electrolyte; however, the complex interplay between the two is often poorly understood, particularly for emerging low-dimensional electrode materials that possess unconventional electronic structure. Typical descriptions tend to neglect the specific electrode-electrolyte interaction, approximating the intrinsic “quantum capacitance” of the electrode in terms of a fixed electronic density of states. Instead, we introduce a more accurate first-principles approach for directly simulating charge storage in model capacitors using the effective screening medium method, which implicitly accounts for the presence of the interfacial electric field. Applying this approach to graphene supercapacitor electrodes, we find that results differ significantly from the predictions of fixed-band models, leading to improved consistency with experimentally reported capacitive behavior. The differences are traced to two key factors: the inhomogeneous distribution of stored charge due to poor electronic screening and interfacial contributions from the specific interaction with the electrolyte. Lastly, our results are used to revise the conventional definition of quantum capacitance and to provide general strategies for improving electrochemical charge storage, particularly in graphene and similar low-dimensional materials.

25 ENERGY STORAGE↗
DOE OSTI2019

Adiabatic two-qubit gates in capacitively coupled quantum dot hybrid qubits

Abstract The ability to tune qubits to flat points in their energy dispersions (“sweet spots”) is an important tool for mitigating the effects of charge noise and dephasing in solid-state devices. However, the number of derivatives that must be simultaneously set to zero grows exponentially with the number of coupled qubits, making the task untenable for as few as two qubits. This is a particular problem for adiabatic gates, due to their slower speeds. Here, we propose an adiabatic two-qubit gate for quantum dot hybrid qubits, based on the tunable, electrostatic coupling between distinct charge configurations. We confirm the absence of a conventional sweet spot, but show that controlled-Z (CZ) gates can nonetheless be optimized to have fidelities of ~99% for a typical level of quasistatic charge noise ( σ ε ≃ 1 μeV). We then develop the concept of a dynamical sweet spot (DSS), for which the time-averaged energy derivatives are set to zero, and identify a simple pulse sequence that achieves an approximate DSS for a CZ gate, with a 5× improvement in the fidelity. We observe that the results depend on the number of tunable parameters in the pulse sequence, and speculate that a more elaborate sequence could potentially attain a true DSS.

Frees, Adam (ORCID:0000000324711096)↗
DOE OSTI2015

Coupling capacitance between double quantum dots tunable by the number of electrons in Si quantum dots

Tunability of capacitive coupling in the Si double-quantum-dot system is discussed by changing the number of electrons in quantum dots (QDs), in which the QDs are fabricated using pattern-dependent oxidation (PADOX) of a Si nanowire and multi-fine-gate structure. A single QD formed by PADOX is divided into multiple QDs by additional oxidation through the gap between the fine gates. When the number of electrons occupying the QDs is large, the coupling capacitance increases gradually and almost monotonically with the number of electrons. This phenomenon is attributed to the gradual growth in the effective QD size due to the increase in the number of electrons in the QDs. On the other hand, when the number of electrons changes in the few-electron regime, the coupling capacitance irregularly changes. This irregularity can be observed even up to 40 electrons. This behavior is attributable the rough structure of Si nano-dots made by PADOX. This roughness is thought to induce complicated change in the electron wave function when an electron is added to or subtracted from a QD.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Full-range electrical characteristics of WS{sub 2} transistors

We fabricated transistors formed by few layers to bulk single crystal WS{sub 2} to quantify the factors governing charge transport. We established a capacitor network to analyze the full-range electrical characteristics of the channel, highlighting the role of quantum capacitance and interface trap density. We find that the transfer characteristics are mainly determined by the interplay between quantum and oxide capacitances. In the OFF-state, the interface trap density (<10{sup 12} cm{sup –2}) is a limiting factor for the subthreshold swing. Furthermore, the superior crystalline quality and the low interface trap density enabled the subthreshold swing to approach the theoretical limit on a back-gated device on SiO{sub 2}/Si substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Transistor roadmap projection using predictive full-band atomistic modeling

In this letter, a full band atomistic quantum transport tool is used to predict the performance of double gate metal-oxide-semiconductor field-effect transistors (MOSFETs) over the next 15 years for International Technology Roadmap for Semiconductors (ITRS). As MOSFET channel lengths scale below 20 nm, the number of atoms in the device cross-sections becomes finite. At this scale, quantum mechanical effects play an important role in determining the device characteristics. These quantum effects can be captured with the quantum transport tool. Critical results show the ON-current degradation as a result of geometry scaling, which is in contrast to previous ITRS compact model calculations. Geometric scaling has significant effects on the ON-current by increasing source-to-drain (S/D) tunneling and altering the electronic band structure. By shortening the device gate length from 20 nm to 5.1 nm, the ratio of S/D tunneling current to the overall subthreshold OFF-current increases from 18% to 98%. Despite this ON-current degradation by scaling, the intrinsic device speed is projected to increase at a rate of at least 8% per year as a result of the reduction of the quantum capacitance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗