  The presence of atomic-scale defects at multilayer interfaces significantly
degrades performance in CdTe-based photovoltaic technologies. The ability to
accurately predict and understand defect formation mechanisms during overlayer
growth is, therefore, a rational approach for improving the efficiencies of
CdTe materials. In this work, we utilize a recently developed CdTe bond-order
potential (BOP) to enable accurate molecular dynamics (MD) simulations for
predicting defect formation during multilayer growth. A detailed comparison of
our MD simulations to high-resolution transmission electron microscopy
experiments verifies the accuracy and predictive power of our approach. Our
simulations further indicate that island growth can reduce the lattice mismatch
induced defects. These results highlight the use of predictive MD simulations
to gain new insight on defect reduction in CdTe overlayers, which directly
addresses efforts to improve these materials.
