Building a Point Defect Genome in WS₂, Applications in the Search of Quantum Defects

Point defects in 2D materials are driving their opto-electronic performance. Color centers in 2D materials have been for instance, of interest for quantum sensing and networking applications. Most of the possible defects in 2D materials are however uncharacterized making defect design towards a specific application very challenging. On the other hand, first principles computations have made tremendous progresses in modeling the opto-electronic properties of point defects. Here, we report on a large computational database of point defects in WS₂. The database contains electronic structure data for more than 700 charged defects in WS₂ made by tungsten and sulfur substitutions from elements across the periodic table. We will show how to use this unique data set to search for new quantum defects presenting bright emission in the telecom and spin multiplicity. 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 <i>in silico</i> discovery of an entirely new quantum defect with high potential for applications in WS₂.