High-throughput study of s- and p-element point defects in 4H-SiC*

Wide band-gap semiconductors such as silicone carbide (SiC) is of high interest as a host for a great variety of defect systems with optical emission and spin properties suitable for quantum technologies. However, the space of possible defect systems is incredibly vast, particularly so when including dopants, and identifying additionally promising defects is challenging. High-throughput approaches to defect identification and property prediction offer a systematic solution to this issue. In particular, we employ the workflow package ADAQ¹, capable of defect generation, screening and spin-optical property characterization using density functional theory. The ability of ADAQ for defect search and identification was recently demonstrated, where several previously unidentified related photoluminescence lines could be matched to defects via exhaustive search.² In a following large-scale endeavor, we have created and screened more than 40,000 single and double defects with s- and p-element dopants in 4H-SiC, discerning those of optimal stability and prospects. In this presentation, we explore this collection of defects and highlight extrinsic defect systems of particular interest.

¹ J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, Computer Physics Communications 269, 108091 (2021).

² J. Davidsson, R. Babar, D. Shafizadeh, I. G. Ivanov, V. Ivády, R. Armiento, and I. A. Abrikosov, Nanophotonics 11, 4565 (2022).