We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal
melt-growth dynamics and fine-scale defect formation mechanisms in CdTe
crystals. Previous molecular dynamics simulations of semiconductors have shown
qualitatively incorrect behavior due to the lack of an interatomic potential
capable of predicting both crystalline growth and property trends of many
transitional structures encountered during the melt β crystal
transformation. Here we demonstrate successful molecular dynamics simulations
of melt-growth in CdTe using a BOP that significantly improves over other
potentials on property trends of different phases. Our simulations result in a
detailed understanding of defect formation during the melt-growth process.
Equally important, we show that the new BOP enables defect formation mechanisms
to be studied at a scale level comparable to empirical molecular dynamics
simulation methods with a fidelity level approaching quantum-mechanical method