High-throughput identification of point defects in SiC

Qubits and single photon emitters are examples of point defects applications. Before a point defect can be utilized in these applications, an important step is to identify and understand both the defect type and different configurations. A promising way to identify a defect is to combine experimental data with ab initio calculations which include zero-phonon lines and hyperfine coupling parameters. In earlier work, we made a convergence study for divacancies in 4H-SiC. Due to the size of the supercell and the number of calculations needed, we restrict us to the PBE exchange functional. Based on our understanding of the convergence of these calculations, we made an automatic workflow that can calculate zero-phonon lines for many different defects. Each defect is calculated for a range of different configurations, charges, spins, and possible excitations. Currently, we are running these calculations in a high-throughput manner and producing a database for an array of different defects. We present the results from the workflow for various vacancy configurations in 4H-SiC. Our preliminary results suggest that with this choice of methodology, useful data are obtained at a feasible computational cost for a large number of defect types and configurations available in SiC.