Me-graphane: tailoring the structural and electronic properties of Me-graphene by hydrogenation

Abstract

Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully atomistic reactive molecular dynamics (MD) simulations to study the structural and electronic effects of hydrogenation in Me-graphene, a non-zero bandgap GBM composed of both $s{p}^2$ and $s{p}^3$-hybridized carbon. Our DFT results show a substantial tuning of the electronic properties of Me-graphene by hydrogenation, with the bandgap varying from $0.64$ eV to $2.81$ eV in the GGA-PBE approach, passing through metallic ground-states and a narrower bandgap state depending on the hydrogen coverage. The analyses of structural properties and binding energies have shown that hydrogenated Me-graphene presents strong and stable \ce{C-H} bonds, and all of the carbon atoms are in $s{p}^3$ hybridization resulting in a boat-like favorable conformation for fully-hydrogenated Me-graphene. Our MD simulations have indicated that the hydrogenation of Me-graphene is temperature-dependent, and the covalent adsorption tends to grow by islands. Those simulations also show that the most favorable site, predicted by our DFT calculations, acts as trigger adsorption for the extensive hydrogenation.

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References in corpus (18)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Graphene Spintronics
• Fluorographene: Two Dimensional Counterpart of Teflon
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle
• Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride
• First-principles investigation of graphene fluoride and graphane
• Young's modulus of Graphene: a molecular dynamics study
• A Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene
• Octagraphene as a Versatile Carbon Atomic Sheet for Novel Nanotubes, Unconventional Fullerenes and Hydrogen Storage
• Studying the electronic and phononic structure of new graphene allotrope: Penta-graphane
• Tuning Hydrogen Adsorption and Electronic Properties from Graphene to Fluorographone

Cited by in corpus (2)

• A Reactive Molecular Dynamics Study of Hydrogenation on Diamond Surfaces
• Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure