Structures of Fluorinated Graphenes and Their Signatures

TL;DR

This paper investigates the structural, electronic, and mechanical properties of fluorinated graphene derivatives, especially fluorographene (CF), and addresses discrepancies between experimental data and theoretical calculations.

Contribution

It clarifies the sources of disagreement between experimental observations and first-principles calculations of fluorinated graphene structures.

Findings

Properties scale with fluorine coverage

Discrepancies between experiments and calculations are analyzed

Structural and electronic parameters are characterized

Abstract

Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display crucial features, such as high mechanical strength, charged surfaces, local magnetic moments due to vacancy defects and a wide band gap rapidly reducing with uniform strain. These properties, as well as structural parameters and electronic densities of states are found to scale with fluorine coverage. However, most of the experimental data reported to date neither for CF, nor for other CnF structures complies with the results obtained from first-principles calculations. In this study, we attempt to clarify the sources of disagreements.