S. Yuan, M. Roesner, A. Schulz, T. O. Wehling and M. I. Katsnelson.
Physical Review Letters (2015) 114, 047403.
In this Letter, we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of ab initio G(0)W(0) calculations and large-scale multiorbital tight-binding simulations. We find that, for partially fluorinated graphene, the appearance of paired fluorine atoms is more favorable than unpaired atoms. We also show that different types of structural disorder, such as carbon vacancies, fluorine vacancies, fluorine vacancy clusters and fluorine armchair and zigzag clusters, will introduce different types of midgap states and extra excitations within the optical gap. Furthermore, we argue that the local formation of sp(3) bonds upon fluorination can be distinguished from other disorder inducing mechanisms which do not destroy the sp(2) hybrid orbitals by measuring the polarization rotation of passing polarized light.