High-throughput search of point defects in SiC

Point defects in semiconductors is an active field in quantum applications. These defects are used as sensors and qubits. Finding and identifying defects is time-consuming and requires lots of data. To solve this, we developed ADAQ—a high-throughput software for magneto-optical properties of point defects. We employed ADAQ on 4H-SiC and generate about 8000 defects. While searching through these defects, we identified a new class of defects related to the silicon vacancy (modified silicon vacancy) as the only candidate for previous unknown lines.  These predictions were later confirmed with additional experiments.

Figure caption: Modified silicon vacancy configurations. ADAQ generated the configurations seen in a). We manually generated the configurations in b) and c).

References:

• Davidsson, J., Ivády, V., Armiento, R., & Abrikosov, I. A., ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors, Computer Physics Communications, 269, 108091 (2021); https://doi.org/10.1016/j.cpc.2021.108091
• Davidsson, J., Babar, R., Shafizadeh, D., Ivanov, I. G., Ivády, V., Armiento, R., & Abrikosov, I. A., Exhaustive characterization of Si vacancy complex in 4H-SiC, Nanophotonics (2022); https://doi.org/10.1515/nanoph-2022-0400