  Identifying the point defects in 2D materials is important for many
applications. Recent studies have proposed that W vacancies are the predominant
point defect in 2D WSe2, in contrast to theoretical studies, which predict that
chalcogen vacancies are the most likely intrinsic point defects in transition
metal dichalcogenide semiconductors. We show using first principles
calculations, scanning tunneling microscopy (STM) and scanning transmission
electron microscopy experiments, that W vacancies are not present in our
CVD-grown 2D WSe2. We predict that O-passivated Se vacancies (O_Se) and O
interstitials (Oins) are present in 2D WSe2, because of facile O2 dissociation
at Se vacancies, or due to the presence of WO3 precursors in CVD growth. These
defects give STM images in good agreement with experiment. The optical
properties of point defects in 2D WSe2 are important because single photon
emission (SPE) from 2D WSe2 has been observed experimentally. While strain
gradients funnel the exciton in real space, point defects are necessary for the
localization of the exciton at length scales that enable photons to be emitted
one at a time. Using state-of-the-art GW-Bethe-Salpeter-equation calculations,
we predict that only Oins defects give localized excitons within the energy
range of SPE in previous experiments, making them a likely source of previously
observed SPE. No other point defects (O_Se, Se vacancies, W vacancies and Se_W
antisites) give localized excitons in the same energy range. Our predictions
suggest ways to realize SPE in related 2D materials and point experimentalists
toward other energy ranges for SPE in 2D WSe2.
