# Fluorination-Enriched Electronic and Magnetic Properties in Graphene Nanoribbons

## TL;DR

This study uses first-principles calculations to explore how fluorine doping alters the electronic and magnetic properties of graphene nanoribbons, revealing diverse behaviors including metallic, semiconducting, and magnetic states.

## Contribution

It provides a detailed analysis of fluorination effects on graphene nanoribbons' electronic and magnetic properties, highlighting the roles of chemical bonds, quantum confinement, and edge structures.

## Key findings

- Fluorine adatoms induce p-type metallic or semiconducting behavior.
- Multiple magnetic states including ferromagnetic and antiferromagnetic are observed.
- Electronic properties depend on fluorine concentration and distribution.

## Abstract

The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement and edge structure. There exist C-C, C-F, and F-F bonds with the multi-orbital hybridizations. Fluorine adatoms can create the p-type metals or the concentration- and distribution-dependent semiconductors, depending on whether the $\pi$ bonding is seriously suppressed by the top-site chemical bonding. Furthermore, five kinds of spin-dependent electronic and magnetic properties cover the non-magnetic and ferromagnetic metals, the non-magnetic semiconductors, and the anti-ferromagnetic semiconductors with/without the spin splitting. The diverse essential properties are clearly revealed in the spatial charge distribution, the spin density, and the orbital-projected density of states.