SiC Cage Like Based Materials

Mélinon, P.

doi:10.5772/21861

Cited by 6 publications

(4 citation statements)

References 77 publications

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“…What are commonly called clathrate structures self-assemble everywhere in chemistry where space is filled with approximately tetrahedral building blocks, and where fewer or greater than four contacts are electronically discouraged. Among the common structural constituents of clathrate structureslet’s call them nodesare water molecules, Group 14 elements, or SiO 2 . − …”

Section: Introductionmentioning

confidence: 99%

Li-Filled, B-Substituted Carbon Clathrates

et al. 2015

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Inside the cages of hypothetical carbon clathrates there is precious little room, even for the smallest atoms, such as Li-unless it is the Li(+) ion that is inserted, in which case a compensating negative charge should be distributed over the carbon cage. The hypothesis explored in this paper is that Li insertion can be achieved with appropriate B substitution within the framework. The resulting structures of 2Li@C10B2 (Clathrate VII), 8Li@C38B8 (Clathrate I), 7Li@C33B7 (Clathrate IV), 6Li@C28B6 (Clathrate H), and 6Li@C28B6 (Clathrate II) are definitely stabilized in theoretical calculations, especially under elevated pressure, as judged by enthalpy criteria and bond length metrics. Different strategies for B substitution (symmetry reduction, following the parent charge distribution, and substitution on the most weakened bonds, relieving stress on bond angles) are explored. Two possible competing channels for Li doping-B substitution, formation of LiBC and C-vacancies, are investigated.

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Section: Introductionmentioning

confidence: 99%

Li-Filled, B-Substituted Carbon Clathrates

et al. 2015

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“…We build the crystal structures of the precursors using the cell parameters from Melinon et. al . To ensure the system size is large enough for constructing experimentally relevant structures, the initial cells are composed of 7290 and 7200 atoms for 6H-SiC and 3C-SiC, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…al. 43 To ensure the system size is large enough for constructing experimentally relevant structures, the initial cells are composed of 7290 and 7200 atoms for 6H-SiC and 3C-SiC, respectively. We use the Tersoff potential 44 to model the nanoporous carbon structures.…”

Section: Methodsmentioning

confidence: 99%

Origin of Enhanced Performance in Nanoporous Electrical Double Layer Capacitors: Insights on Micropore Structure and Electrolyte Composition from Molecular Simulations

Uralcan

2022

ACS Appl. Mater. Interfaces

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We explore the effect of solvation and micropore structure on the energy storage performance of electrical double layer capacitors using constant potential molecular dynamics simulations of realistically modeled nanoporous carbon electrodes and ionic liquid/organic solvent mixtures. We show that the time-dependent charging profiles of electrodes with larger pores reach the plateau regime faster, while the charging time has a nonmonotonic dependence on ion concentration, mirroring the composition dependence of bulk electrolyte conductivity. When the average pore size of the electrode is similar to or slightly larger than the size of a solvated ion, the solvation enhances ion electrosorption into nanopores by disrupting anion− cation coordination and decreasing the barrier to counterion penetration while blocking the coions. In these systems, areal capacitance exhibits a significant nonmonotonic dependence on ion concentration, in which capacitance increases with the introduction of solvent in the concentrated regime followed by a decrease with further dilution. This gives rise to a maximum in capacitance at intermediate dilution levels. When pores are significantly larger than solvated ions, capacitance maximum weakens and eventually disappears. These findings provide novel insights on the combined effect of electrolyte composition and electrode pore size on the charging kinetics and equilibrium behavior of realistically modeled electrical double layer capacitors. Generalization of the approach developed here can facilitate the rational optimization of material properties for electrical double layer capacitor applications.

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“…We build on our previous work, in which we have devised novel structures that comprise secondary building units (SBU) of ‘perfect’ 24‐atom GaN, ZnO and SiC sodalite (β‐) cages and 96‐atom bubbles . Cage‐like molecular and extended structures including SiC have also been the topic of previous investigations .…”

Section: Introductionmentioning

confidence: 99%

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Farrow

Buckeridge

Lazauskas

et al. 2017

Phys. Status Solidi A

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Phone: þ44 020 7679 0486 A computational approach, using the density functional theory, is employed to describe the enhanced electron-hole stability and separation in a novel class of semiconducting composite materials, with the so-called double bubble structural motif, which can be used for photocatalytic applications. We examine the double bubble containing SiC mixed with either GaN or ZnO, as well as related motifs that prove to have low formation energies. We find that a 24-atom SiC sodalite cage inside a 96-atom ZnO cage possesses electronic properties that make this material suitable for solar radiation absorption applications. Surprisingly stable, the inverse structure, with ZnO inside SiC, was found to show a large deformation of the double bubble and a strong localisation of the photo-excited electron charge carriers, with the lowest band gap of ca. 2.15 eV of the composite materials considered. The nanoporous nature of these materials could indicate their suitability for thermoelectric applications.

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SiC Cage Like Based Materials

Cited by 6 publications

References 77 publications

Li-Filled, B-Substituted Carbon Clathrates

Li-Filled, B-Substituted Carbon Clathrates

Origin of Enhanced Performance in Nanoporous Electrical Double Layer Capacitors: Insights on Micropore Structure and Electrolyte Composition from Molecular Simulations

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

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