Essential Properties of Fluorinated Graphene and Graphene Nanoribbons

TL;DR

This study systematically explores how fluorination affects the structural, electronic, and magnetic properties of graphene and graphene nanoribbons using first-principles calculations, revealing diverse behaviors and potential applications.

Contribution

It provides a comprehensive first-principles analysis of fluorinated graphene and nanoribbons, identifying key orbital hybridizations and property variations based on fluorination patterns.

Findings

Fluorinated graphene can be metallic or semiconducting depending on fluorination.

Graphene nanoribbons exhibit five types of spin-dependent electronic properties.

Theoretical results align with some experimental data and suggest new application potentials.

Abstract

A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C, F-C and F-F bonds, the finite-size quantum confinement, and the edge structure, can greatly diversify geometric structures, electronic properties and magnetic configurations. By the detailed analyses, the critical orbital hybridizations in determining the essential properties are accurately identified from the atom-dominated energy bands, the spatial charge distributions, and the orbital-projected density of states. The top-site F-C bonds, with the multi-orbital hybridizations, create the non-uniform buckled honeycomb lattice. There exist the C-, F- and (C, F)-dominated energy bands. Fluorinated graphene belongs either to the p-type metals (with/without the ferromagnetic spin arrangement) or to the large-gap semiconductors (without magnetism), depending on the concentration and distribution of adatoms. Specially, fluorinated graphene nanoribbons, with armchair/zigzag edge, presents five kinds of spin-dependent properties, covering the non-magnetic and ferromagnetic metals, non-magnetic semiconductors, and anti-ferromagnetic semiconductors with/without the spin splitting. The various band-edge states in 2D and 1D systems appear as the rich and unique structures in density of states. Part of theoretical predictions are consistent with the experimental measurements, and the others are worthy of the further examinations. Also, the fluorination-created diverse properties clearly indicate the high potentials in various applications that will be discussed in detail, e.g., electronic and spintronic nanodevices.