Group theoretical and ab-initio description of color center candidates in fluorographene

Abstract

We present a group theoretical and ab-initio analysis of lattice point defects in fluorographene, with a focus on neutral and negative ${\text{V}}_{\text{CF}}$ vacancies. By using a combination of density functional theory calculations and group theory analysis, we investigate the many-body configurations of the defects and calculate the vertical absorption and zero-phonon line energies of the excited states and their dependence with strain. The description of the defects is extended by computing their formation energy, as well as further relevant parameters as the Jahn-Teller energy for neutral ${\text{V}}_{\text{CF}}$ and the zero field splitting for negative ${\text{V}}_{\text{CF}}$ vacancies. Based on our results, we discuss possible quantum applications of these color centers when coupled to mechanical oscillation modes of the hosting two-dimensional material. The symmetry and active orbitals of the defects exhibit a parallelism with those of the extensively studied NV centers in diamond. In this context, the studied defects emerge as interesting candidates for the development of two-dimensional quantum devices based on fluorographene.

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