Designing nanoscale capacitors based on twin-graphene

Deb, Jyotirmoy; Dua, Harkishan; Sarkar, Utpal

doi:10.1039/d1cp02680a

Cited by 17 publications

(9 citation statements)

References 48 publications

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“…As to the stacked GDY, different stacking patterns may affect the properties. , We construct AA and AB stacking patterns of GDY, and the adhesion energies are compared (See Figure S1 and Table S1 in the Supporting Information). Adhesion energy of the AB stacking pattern is −1.221 eV, which is much lower than that of the AA stacking pattern (-AB stacking pattern).…”

Section: Resultsmentioning

confidence: 99%

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Zhu

Song

2023

ACS Omega

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Stacked two-dimensional (2D) materials as bulk materials are more practical to be anodes of Li-ion batteries than their monolayers due to the easier operation, while the ion kinetics and capacity are usually deteriorated by the geometric constraint in stacked structures. Herein, we perform first-principles calculations to explore anode performances of the stacked graphdiyne (GDY) where the functional group is intercalated to enlarge the interlayer distance. Compared to the monolayer GDY, which has a diffusion barrier of only 0.315 eV and capacity as high as LiC3, the pristine stacked GDY presents lower capacity (LiC6) and higher diffusion barrier (0.638–0.922 eV) due to the geometric constraint, while after functionalization, the stacked GDY exhibits excellent properties for storing ions similar to the monolayer GDY. A good electronic conductivity is also confirmed by the density of states. Our study indicates that functionalization is an effective pathway to improve the anode performances of stacked 2D materials by optimizing the interlayer structure.

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Section: Resultsmentioning

confidence: 99%

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Zhu

Song

2023

ACS Omega

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“…Figure displays the two graphene flakes with the D 6h point group, their interflake distance ( R ), and the orientation of the applied electric field. R is increased from 3.5 (near equilibrium inter-graphene distance) to 5.5 Å ,− with 0.5 Å intervals, and electric field strength is varied so that the capacitor is exposed to 1–4 with 1 V intervals.…”

Section: Numerical Illustrationsmentioning

confidence: 99%

Evaluation of Charge and Energy Storage in Molecular Nanocapacitors

Azami

Kheirmand

2023

J. Phys. Chem. A

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A model is presented herein for the evaluation of stored charge and energy in molecular-scale capacitors composed of parallel nanosheets. In this model, the nanocapacitor is exposed to an external electric field, and the charging process is considered as a three-stage mechanism, including isolated, exposed, and frozen stages, where each stage possesses its own Hamiltonian and wavefunction. In this way, the third stage’s Hamiltonian is the same as that of the first stage, while its wavefunction is frozen to that of the second stage, and consequently, stored energy can be calculated as the expectation value of second stage’s wavefunction with respect to the first stage’s Hamiltonian. Electron density is then integrated over half-space, i.e., the space separated by a virtual plane located at the middle and parallel to electrodes, to reveal stored charge on nanosheets. The formalism is applied to two parallel hexagonal graphene flakes as nanocapacitor’s electrodes, and results are compared with experimental values of similar systems.

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“…The structure comprises of hexagonal rings elevated on both sides of the surface that are joined with triangular pores suitable for adsorption of ions. Twin‐graphene has shown its applicability as a suitable material for gas sensing, cancer detection, 26 nanoscale dielectric capacitor, 27 electronic systems etc., in both pristine and doped 28 forms. From our previous study, twin‐graphene has already shown itself to be a suitable material to be used as anode material in Na‐ion rechargeable battery 29 with a high theoretical capacity of

496.2 mAh / g

and low diffusion barrier.…”

Section: Introductionmentioning

confidence: 99%

High capacitance twin‐graphene anode material for magnesium ion battery

2022

Self Cite

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In this study, a magnesium ion rechargeable battery with twin‐graphene based anode material has been proposed and studied for its feasibility as a suitable option to replace the commercially available lithium‐ion rechargeable batteries. The adsorption of magnesium ion is tested at different sites on the substrate and adsorption at the trigonal sites is seen to be the most stable one. A 2×2×1 supercell of twin‐graphene is seen to accommodate a maximum of 8 Mg ions which gives a high theoretical capacitance of 496.2mAh/g. The Mg adsorbed anode material is seen to be thermodynamically stable in both single and fully accommodated systems. Nudged elastic band (NEB) calculations for the movement of Mg ions via different paths reveal a low diffusion barrier for the movement of ions which is indicative of higher diffusivity in the system and faster charging rates which render twin‐graphene as a suitable material for use in Mg‐ion batteries (MIB).

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Designing nanoscale capacitors based on twin-graphene

Abstract: ‘Twin-graphene’ bilayer based nanoscale capacitor and nanoscale dielectric capacitor are designed using density functional theory approach including van der Waals dispersion correction. A strong effect on electronic properties is observed...

Cited by 17 publications

References 48 publications

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Evaluation of Charge and Energy Storage in Molecular Nanocapacitors

High capacitance twin‐graphene anode material for magnesium ion battery

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