Effect of fluorine patterns on electronic transport in fluorinated graphene

TL;DR

This study uses stochastic reactive molecular dynamics to generate fluorinated graphene structures, revealing how fluorine distribution irregularities influence electronic transport, reproducing experimental phenomena like electron-hole asymmetry and a conductivity peak.

Contribution

Developed a statistical method for creating fluorinated graphene structures with controlled fluorine distribution to study their electronic transport properties.

Findings

Irregular fluorine distribution affects electronic properties.

Reproduced electron-hole asymmetry in transport.

Identified a conductivity peak at 10% fluoride content.

Abstract

Within the framework of stochastic reactive molecular dynamics simulations we develop a statistical method for generating fluorinated graphene structures with desirable fluorine distribution. Electronic transport properties of fluorinated graphene in a wide range of functionalization degree and system ordering are investigated. We have found a strong correlation between irregularities in fluorine distribution and electronic properties. In particular, proposed consideration allows us to reproduce both the experimentally observed electron-hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10 % fluoride content.