A new route towards uniformly functionalized single-layer graphene

TL;DR

This study uses DFT calculations to explore how different chemical functionalizations affect the bonding and separation of single-layer graphene, enabling potential tunable electronic properties.

Contribution

It introduces a computational approach to achieve uniform functionalization of graphene with various chemical groups, facilitating easier separation and property tuning.

Findings

Hydrogen and fluorine functionalization do not significantly alter bonding energy.

Phenyl group functionalization reduces bonding energy, aiding separation.

Functionalized layers can be cleaned and further functionalized up to 25% coverage.

Abstract

It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl groups decreases the bonding energy by a factor of approximately ten. This means that the functionalized monolayer in the latter case can be easily separated by mild sonication. According to our computational results, such layers can be cleaned up to pure graphene, as well as functionalized further up to 25% coverage, without essential difficulties. The energy gap within the interval from 0.5 to 3 eV can be obtained by such one-side funtionalization using different chemical species.