Fluorine patterning of graphene: Effects of fluorine content and temperature

TL;DR

This study introduces a computational model to predict fluorinated graphene structures based on fluorine content and temperature, identifying structural patterns and providing a tool for future research.

Contribution

The paper presents a simple, accurate model for fluorinated graphene structure prediction and a code implementation to generate these structures.

Findings

Structural diversity of fluorinated graphene analyzed across synthesis temperatures

General structural patterns identified and synthesis conditions determined

A ready-to-use code for structure generation provided

Abstract

In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large DFT dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator.