Ab Initio Theory of Si-Vacancy Quantum Bits in 4H and 6H-SiC
Point defects in wide band gap semiconductors have recently shown outstanding potential for implementing room temperature quantum bits and single photon emitters. These atomic scale tools can be used in various quantum information processing, sensing, and imaging applications. Silicon vacancy related photoluminescence centers in 4H, 6H, and 15R-SiC are among the most studied quantum bits that possess a particular spin-3/2 ground and excited state. The microscopic structures of these defects have been recently identified as isolated negatively charged silicon vacancy defects at the symmetrically non-equivalent silicon sites in SiC. Relying on this identification, here we carry out high precision ab initio simulations on negatively charged silicon vacancies in 4H and 6H-SiC and calculate the most important magneto-optical data, such as the zero-phonon photoluminescence energies, the zero-field-splitting, and the hyperfine tensors for the nearest and farther nuclear spins.
Robert Stahlbush, Philip Neudeck, Anup Bhalla, Robert P. Devaty, Michael Dudley and Aivars Lelis
V. Ivády et al., "Ab Initio Theory of Si-Vacancy Quantum Bits in 4H and 6H-SiC", Materials Science Forum, Vol. 924, pp. 895-900, 2018