High-throughput identification of point defects in SiC

There is a vast number of possible point defects that can exist in one material. Identifying which defect that best explains experimental observations is challenging and requires a lot of theoretical data. To produce this data, we performed high-throughput ab-initio calculations with ADAQ—a collection of automatic workflows that generates defects, screens for relevant properties such as formation energy and zero-phonon lines, fully calculates additional properties such as zero-field splitting and hyperfine coupling parameters for many different charge and spin states. We have created and screened 8355 single and double intrinsic defects in 4H-SiC. The results for these point defects show which defect type and configurations are the most stable, i.e., on the defect hull. In this presentation, we explore this database to highlight some interesting systems and explain experimental observations.