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The development of novel quantum bits is key to extend the scope ofsolid-state quantum information science and technology. Using first-principlescalculations, we propose that large metal ion - vacancy complexes are promisingqubit candidates in two binary crystals: 4H-SiC and w-AlN. In particular, wefound that the formation of neutral Hf- and Zr-vacancy complexes isenergetically favorable in both solids; these defects have spin-triplet groundstates, with electronic structures similar to those of the diamond NV centerand the SiC di-vacancy. Interestingly, they exhibit different spin-straincoupling characteristics, and the nature of heavy metal ions may allow for easydefect implantation in desired lattice locations and ensure stability againstdefect diffusion. In order to support future experimental identification of theproposed defects, we report predictions of their optical zero-phonon line,zero-field splitting and hyperfine parameters. The defect design conceptidentified here may be generalized to other binary semiconductors to facilitatethe exploration of new solid-state qubits.

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies