Theory of sulfur-vacancy defect in diamond: a comparable NV−1 isoelectronic center

A color center in diamond which is a comparable NV−1 isoelectronic center is predicted based on first-principles electronic structure calculations. The defect consists of a substitutional sulfur and an adjacent carbon vacancy (S-V). We find that the S-V center is optically accessible with two zero-phonon line of about 1.12 and 1.22 eV. The S-V center also shares many of the characteristics of the NV−1 center in diamond. A prominent spin coherence time is predicted by combining first-principles calculations and a mean-field theory for spin hyperfine interaction, and is at the same level with that of NV−1 center in diamond. Furthermore, the neutral S-V center in diamond provides more degrees of freedom for spin manipulation than the NV−1 center in diamond.