High-throughput first-principles discovery of quantum defects in monolayer WS₂

The availability for reliable quantum defects is crucial towards the realization of quantum information science applications. Two-dimensional (2D) materials, particularly transition metal dichalcogenides (TMDs) like tungsten disulfide (WS2) emerge as a promising platform to host such quantum defects owing to their intrinsic quantum confinement nature, long expected spin coherence time and strong spin-orbit coupling (SOC). We present a study using high-throughput first-principles screening on monolayer WS2 to build a database of over 1000 charged defects. We discuss the guideline which we employ to search for the defects with promising characteristics. For those promising candidates, we compute their corresponding excited states and predict their optical properties through electron-phonon coupling using the zero phonon line (ZPL) and ΔQ. Our work will show the discovery of reliable quantum defects in WS2 can be accelerated using high-throughput screening and sheds light towards future experimental synthesizing and studying quantum defects in WS₂.