Issue 15, 2021

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

Abstract

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied 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 sp2 and sp3-hybridized carbon. Our DFT results show the hydrogenation can tune the electronic properties of Me-graphene significantly. The bandgap varies 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 all carbon atoms are in sp3 hybridization in hydrogenated Me-graphene with strong and stable C–H bonds, resulting in a boat-like favorable conformation for fully-hydrogenated Me-graphene. Our MD simulations have indicated that the hydrogenation is temperature-dependent for Me-graphene, 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.

Graphical abstract: Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation

Supplementary files

Article information

Article type
Paper
Submitted
29 Dec 2020
Accepted
31 Mar 2021
First published
01 Apr 2021

Phys. Chem. Chem. Phys., 2021,23, 9483-9491

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

E. Marinho and P. A. da Silva Autreto, Phys. Chem. Chem. Phys., 2021, 23, 9483 DOI: 10.1039/D0CP06684B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements