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Point defects in two-dimensional materials are of key interest for quantuminformation science. However, the space of possible defects is immense, makingthe identification of high-performance quantum defects extremely challenging.Here, we perform high-throughput (HT) first-principles computational screeningto search for promising quantum defects within WS$_2$, which present localizedlevels in the band gap that can lead to bright optical transitions in thevisible or telecom regime. Our computed database spans more than 700 chargeddefects formed through substitution on the tungsten or sulfur site. We foundthat sulfur substitutions enable the most promising quantum defects. Wecomputationally identify the neutral cobalt substitution to sulfur (Co$_{\rmS}^{0}$) as very promising and fabricate it with scanning tunneling microscopy(STM). The Co$_{\rm S}^{0}$ electronic structure measured by STM agrees withfirst principles and showcases an attractive new quantum defect. Our work showshow HT computational screening and novel defect synthesis routes can becombined to design new quantum defects.

A substitutional quantum defect in WS$_2$ discovered by high-throughput computational screening and fabricated by site-selective STM manipulation