Scientific Achievement
We unraveled the formation mechanism of double vacancies in silicon carbide (SiC), which are promising spin defects for quantum technologies, by using atomistic and quantum simulations.
Significance and Impact
We presented a general simulation strategy coupling advanced sampling techniques and first principles simulations. The strategy can be used to identify novel spin defects in semiconductors and to elucidate their formation mechanism.
Research Details
- We quantified the energetics of divacancy (VV) formation, migration, and reorientation processes in SiC via free energy calculations using density functional theory-based molecular dynamics combined with neural network-based enhanced sampling techniques.
- We found that VV formation is a thermally activated process that competes with the conversion of silicon to carbon vacancy during thermal annealing.
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