Increased computational resources
now make it possible to generate
large data sets solely from first principles. Such “high-throughput”
screening is employed to create a database of embedding enthalpies
for extrinsic point defects and their vacancy complexes in Si and
Ge for 73 impurities from H to Rn. Calculations are performed both
at the PBE and HSE06 levels of theory. The data set is verified by
comparison of the predicted lowest-enthalpy positions with experimental
observations. The effect of temperature on the relative occupation
of defect sites is estimated through configurational entropy. Potential
applications are demonstrated by selecting optimal vacancy traps,
directly relevant to industrial processes such as Czochralski growth
as a means to suppress void formation.