Stability and molecular pathways to the formation of spin defects in silicon carbide.

ABSTRACT: Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits for quantum technologies. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or annihilation are poorly understood. Here, we elucidate spin defect formation processes in a binary crystal for a key qubit candidate-the divacancy complex (VV) in silicon carbide (SiC). Using atomistic models, enhanced sampling simulations, and density functional theory calculations, we find that VV formation is a thermally activated process that competes with the conversion of silicon (V_Si) to carbon monovacancies (V_C), and that VV reorientation can occur without dissociation. We also find that increasing the concentration of V_Si

SUBMITTER: Lee EMY 

PROVIDER: S-EPMC8566517 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature