Abstract
γ-Si3N4 is a nitrogen-based ultra-hard ceramic with Si atoms occupying both tetrahedral and octahedral sites in a spinel structure. Based on first-principles calculations, we investigate spin-polarized electronic structures and energetic stabilities of oxygenvacancy complex center (VSiON) consisting of a substituted oxygen atom and an adjacent tetrahedrally coordinated silicon vacancy in spinel silicon nitride (γ-Si3N4) with different charge states. We find that the negatively charged VSiON-1 center is stable in the p-type γ-Si3N4 and the defect center possesses an S=1 triplet ground state and a spin-conserved excited state with low excitation energy. By using a mean-field approximation, we estimate that the spin coherence time of VSiON is 0.4 s at T=0 K, which indicates that the VSiON-1 center is a promising candidate for spin coherent manipulation and qubit operation.
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