title: Electronic structures and optical properties of partially and fully fluorinated graphene.
abstract: In this Letter, we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of ab initio G0W0 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 sp3 bonds upon fluorination can be distinguished from other disorder inducing mechanisms which do not destroy the sp2 hybrid orbitals by measuring the polarization rotation of passing polarized light.
authors: Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525AJ Nijmegen, Netherlands.
authors: Shengjun
authors: S
authors: Yuan
authors: Institut für Theoretische Physik, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany and Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1a, 28359 Bremen, Germany.
authors: Malte
authors: M
authors: Rösner
authors: Institut für Theoretische Physik, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany and Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1a, 28359 Bremen, Germany.
authors: Alexander
authors: A
authors: Schulz
authors: Institut für Theoretische Physik, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany and Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1a, 28359 Bremen, Germany.
authors: Tim O
authors: TO
authors: Wehling
authors: Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525AJ Nijmegen, Netherlands.
authors: Mikhail I
authors: MI
authors: Katsnelson