High-throughput computationally-driven discovery and experimental realization of a new quantum defect in WS₂

Point defects in semiconducting hosts have been proposed as the building blocks for future quantum technologies. Two dimensional hosts, including boron nitride and transition metal dichalogenides like WS₂ are especially appealing as they promise accessible surface for quantum sensing and long spin coherence time. However, identifying which points defects in a 2D host (e.g., WS₂) offer the most advantageous optoelectronic and spin properties is still unclear. This presentation will show searching for quantum defects in WS₂ can be accelerated through high-throughput computational screening. By constructing a database of over 1000 charged defects in WS₂, utilizing a combination of Density Functional Theory (DFT) and hybrid functionals, we pinpoint defects with the most promising characteristics. We will discuss the general trends in our dataset that will serve as a guideline for further computational and experimental work. Importantly, we will report on the synthesis and scanning tunneling microscopy and spectroscopy of one of our quantum defect candidates; demonstrating good agreement with the theoretical high-throughput prediction and confirming the discovery of an entirely new quantum defect with high potential for applications in WS₂.