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We present a group theoretical and ab-initio analysis of lattice pointdefects in fluorographene, with a focus on neutral and negative$\text{V}_{\text{CF}}$ vacancies. By using a combination of density functionaltheory calculations and group theory analysis, we investigate the many-bodyconfigurations of the defects and calculate the vertical absorption andzero-phonon line energies of the excited states and their dependence withstrain. The description of the defects is extended by computing their formationenergy, as well as further relevant parameters as the Jahn-Teller energy forneutral $\text{V}_{\text{CF}}$ and the zero field splitting for negative$\text{V}_{\text{CF}}$ vacancies. Based on our results, we discuss possiblequantum applications of these color centers when coupled to mechanicaloscillation modes of the hosting two-dimensional material. The symmetry andactive orbitals of the defects exhibit a parallelism with those of theextensively studied NV centers in diamond. In this context, the studied defectsemerge as interesting candidates for the development of two-dimensional quantumdevices based on fluorographene.

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