A nodal flexible-surface three-dimensional carbon network with potential applications as a lithium-ion battery anode material

Nulakani, NVR and Bandyopadhyay, A and Ali, MA (2024) A nodal flexible-surface three-dimensional carbon network with potential applications as a lithium-ion battery anode material. In: Journal of Materials Chemistry C, 12 . 787890 -7890.

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Abstract

Topological semimetals (TSMs) with nodal flexible-surfaces are currently garnering paramount importance due to their exceptional electronic properties. However, nodal flat-surfaces and nodal spheres have only been observed in a few quantum models due to strict symmetry constraints. In this study, we introduce a cyclooctatetraene (COT)-based novel three-dimensional (3D) carbon network using density functional methods. Computational results show that the novel 3D COT network is dynamically stable and exhibits a linear dispersion relation near the Fermi level. Remarkably, the 3D band spectrum of the COT network exhibits a rare crossbar-like topological nodal flexible-surface. We identify key factors behind the emergence of a nodal flexible-surface using the analyses of orbital-projected band structures, tight-binding electronic bands, atom/orbital-projected density of states and band-decomposed charge densities. The �-bonding and anti-bonding orbitals of C atoms predominantly contribute to the origin of topological semimetallic properties. Fermi velocities of holes and electrons (�2.01-8.70 � 106 m s�1) in the 3D COT network are found to be higher than that of graphene along specific crystallographic directions. Furthermore, we have investigated the application of the 3D COT network as an anode material for Li-ion batteries. Our findings indicate that the 3D COT network shows promise as the anode in the Li-ion batteries due to its low energy diffusion barriers (0.008-0.68 eV), enabling rapid charge-discharge rates. Additionally, it exhibits a higher theoretical specific capacity (627.5 mA�1 h g�1) compared to graphite and an optimal average open circuit voltage of 0.85 V. © 2024 The Royal Society of Chemistry.

Item Type:	Journal Article
Publication:	Journal of Materials Chemistry C
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright for this article belongs to Royal Society of Chemistry.
Keywords:	Anodes; Carbon; Density functional theory; Electronic properties; Ions; Low power electronics; Open circuit voltage; Topology, Anode material; Carbon network; Cyclooctatetraene; Density-functional methods; Flatter surfaces; Flexible surfaces; Lithium-ion battery anodes; Orbitals; Quantum models; Symmetry constraints, Lithium-ion batteries
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	13 Aug 2024 06:08
Last Modified:	13 Aug 2024 06:08
URI:	http://eprints.iisc.ac.in/id/eprint/85277

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