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

Autor: Lee EMY; Pritzker School of Molecular Engineering, The University of Chicago, Chicago, IL, 60637, USA., Yu A; Department of Chemistry, The University of Chicago, Chicago, IL, 60637, USA.; Institute for Biophysical Dynamics and James Franck Institute, The University of Chicago, Chicago, IL, 60637, USA., de Pablo JJ; Pritzker School of Molecular Engineering, The University of Chicago, Chicago, IL, 60637, USA. depablo@uchicago.edu.; Argonne National Laboratory, 9700 Cass Avenue, Lemont, IL, 60439, USA. depablo@uchicago.edu., Galli G; Pritzker School of Molecular Engineering, The University of Chicago, Chicago, IL, 60637, USA. gagalli@uchicago.edu.; Department of Chemistry, The University of Chicago, Chicago, IL, 60637, USA. gagalli@uchicago.edu.; Argonne National Laboratory, 9700 Cass Avenue, Lemont, IL, 60439, USA. gagalli@uchicago.edu.
Jazyk: angličtina
Zdroj: Nature communications [Nat Commun] 2021 Nov 03; Vol. 12 (1), pp. 6325. Date of Electronic Publication: 2021 Nov 03.
DOI: 10.1038/s41467-021-26419-0
Abstrakt: 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 relative to V C favors the formation of divacancies. Moreover, we identify pathways to create spin defects consisting of antisite-double vacancy complexes and determine their electronic properties. The detailed view of the mechanisms that underpin the formation and dynamics of spin defects presented here may facilitate the realization of qubits in an industrially relevant material.
(© 2021. The Author(s).)
Databáze: MEDLINE
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