Structural stability and electronic properties of fluorine-doped graphene

Abstract

In this work, we employed density functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the structural and electronic modifications of functionalized graphene induced by different levels of fluorination. Our results reveal significant geometric reconstructions, including localized lattice deformations resulting in the loss of planarity. We also found fluorine to act as an electron acceptor, forming a polar covalent bond. Lastly, the Bader charge analysis and Density of States (DOS) highlight redistribution and configuration-dependent electronic transitions near the Fermi level. These findings reveal how fluorination patterns tune graphene's electronic properties, providing potential for various applications.