First-Principles Calculation of Quantum Capacitance of Codoped Graphenes as Supercapacitor Electrodes

Mousavi-Khoshdel, Morteza; Targholi, Ehsan; Momeni, Mohammad Jafar

doi:10.1021/acs.jpcc.5b07943

Cited by 142 publications

(83 citation statements)

References 37 publications

(74 reference statements)

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“…We have compared our results with previously reported twodimensional calculations of pristine graphene, 28 graphene on copper 27 and experiments 29,30 and have found good agreement. To the best of our knowledge, we are not aware of any prior report of DFT or first principle based calculations of hybrid G/Cu nanoribbon capacitance.…”

supporting

confidence: 66%

Quantum Capacitance of Hybrid Graphene Copper Nanoribbon

Mohsin

Srivastava

Fahad

et al. 2017

ECS J. Solid State Sci. Technol.

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Quantum capacitance of hybrid graphene copper nanoribbon (HGCN) has been calculated using first principle density functional theory (DFT). Compared to an infinite sheet of graphene on copper substrate, a HGCN width below 3 nm shows significant enhancement of quantum capacitance suggesting a possible application for energy storage devices. On the other hand, electronic chip interconnect application is limited above this critical 3 nm width because of a large total capacitance. It has been observed that enhancement of quantum capacitance occurs due to the weakening of electron-electron interaction and Fermi velocity modulation. In this work, the origin of such quantum capacitance enhancement has been studied for HGCN using ab-initio DFT calculation with possible effect at nanoribbon width higher than 3 nm. Moreover, an approximate semi-empirical analytic equation based model has been proposed describing the quantum capacitance enhancement of such quasi-one dimensional graphene-copper hybrid structure. © The Author Graphene since its inception, 1 has attracted attention due to its exotic mechanical strength 2 along with high electrical 1,3,4 and thermal 5,6 conductivities. Graphene, one atom thick sp 2 hybridized hexagonal carbon sheet, has been proposed for FET, 7 energy storage devices, 8 sensors 9-11 and also for photonic devices 12,13 in its two-dimensional form. Owing to the superior electrical and thermal conductivity, graphene has been at the point of interest for semiconductor chip interconnect for better signal propagation and extensive thermal management. Especially, the planar graphene sheet in its quasi-onedimensional form of nanoribbon, also known as graphene nanoribbon (GNR), is of paramount interest for interconnect technology.14 Existing interconnect technology favors copper nanowire (Cu-NW) for high signal integrity and excellent thermal management. However, as the technology node scales down to 7 nm and below, the long electron mean free path (∼40 nm) of Cu-NW results in severe surface scattering, Joule heating, electromigration and void formation, making it questionable for future technology interconnect options. 15,16 Therefore, it is extremely important to assess the performance of such Cu-NW or any other alternative material compatible with nanoscale technology nodes. Considering the electrical and thermal characteristics of both Cu-NW and GNR at the nanoscale, graphene-coated Cu-NW (G/Cu-NW), has recently shown potential as an alternative to Cu-NW for the following three reasons: a) electronic interconnects are buried under dielectrics where graphene acts as a Cu diffusion barrier layer, 17,18 b) low-cost large area CVD graphene growth has been developed and well understood 19,20 where graphene growth process includes annealing of Cu foil which eventually reduces vacancies and impurities and increases electrical conductivity, 21 and c) graphene provides a heat spreading path for the interconnect in addition to contributing to electronic conduction. 5,22The graphene-copper heterostructure is f...

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supporting

confidence: 66%

Quantum Capacitance of Hybrid Graphene Copper Nanoribbon

Mohsin

Srivastava

Fahad

et al. 2017

ECS J. Solid State Sci. Technol.

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“…where

C_{D}

is the double‐layer capacitance and

C_{Q}

represents the quantum capacitance . It can be predicted from Equation 1 that the total interfacial capacitance is maximum when one of the components increases to infinite, otherwise,

C_{T}

would be smaller than either

C_{D}

C_{Q}

.…”

Section: Figurementioning

confidence: 99%

“…However, the major limiting quantity for supercapacitor applications is the overall energy storage capacity, which relies not on the differential capacitance, yet on the integrated capacitance. The integrated quantum capacitance can be described in Equation 3,,, in which the value is derived from the differential quantum capacitance integrated over a charge/discharge cycle, under the assumption of equilibrium conditions (i. e., slow charge/discharge).

true C_{q}^{i n t} ((), V) = \frac{Q}{V} = \frac{1}{V e} \int_{0}^{V} C_{q}^{d i f} ((), V, ^{'}) d V^{'}

…”

Section: Figurementioning

confidence: 99%

Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode

et al. 2018

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Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior.

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“…An increased number of states near the Fermi level raises the value of quantum capacitance. Electrochemical capacitance might be enhanced by the existence of structural defects at appropriate concentrations . Carbonaceous materials and other ordered porous materials, conductive polymers, metal oxides and suitable composite materials as electrodes have been demonstrated to be reliable electrode materials for high performance supercapacitors .…”

Section: Introductionmentioning

confidence: 99%

“…Electrochemical capacitance might be enhanced by the existence of structural defects at appropriate concentrations. [9] Carbonaceous materials and other ordered porous materials, conductive polymers, metal oxides and suitable composite materials as electrodes have been demonstrated to be reliable electrode materials for high performance supercapacitors. [10][11][12][13][14][15][16] Also, transition metal sulfides are very good candidates as electrode materials for high energy density supercapacitor; they possess variable sulfide states which facilitate fast and successive redox reactions.…”

Section: Introductionmentioning

confidence: 99%

Cadmium Sulfide Quantum Dots–Organometallic Halide Perovskite Bilayer Electrode Structures for Supercapacitor Applications

et al. 2020

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Supercapacitors are attracting great attention because of their fast charging-discharging ability as well as their high power density. The current research in this area focuses mainly on exploring novel low-cost electrode materials with higher energy and power densities. In this work, thin-film electrochemical capacitors were fabricated using layers of self-synthesized cadmium sulfide quantum dots and organometallic halide perovskite materials as active electrodes. Organometallic halide perovskites exhibit interesting ionic responses as well as extraordinary electronic properties. These properties are exploited in fabricating the electrochemical capacitors, and the devices showed excellent cycling ability with stable capacitance outputs beyond 4000 cycles. Impedance spectroscopy measurements revealed that perovskites do not only serve as active electrodes but also as solid electrolytes, thereby enhancing the capacitance of the devices and hence the energy densities. The layers provide high surface areas for electrolytes to access the electrode materials; reasonably low charge transfer resistance and small relaxation time were also observed. This work opens new opportunities for developing thin-film supercapacitors using low-cost electrode materials and employing a facile, inexpensive solution-process coating.

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First-Principles Calculation of Quantum Capacitance of Codoped Graphenes as Supercapacitor Electrodes

Cited by 142 publications

References 37 publications

Quantum Capacitance of Hybrid Graphene Copper Nanoribbon

Quantum Capacitance of Hybrid Graphene Copper Nanoribbon

Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode

Cadmium Sulfide Quantum Dots–Organometallic Halide Perovskite Bilayer Electrode Structures for Supercapacitor Applications

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