Spin Qubit Functionality of Neutral Defects in Bulk Diamond: A First-Principles Study

Diamond is so far the most promising material for quantum technologies. The NV^- center is an excellent defect with applications as a spin-qubit. In this study we analyzed neutral defects in diamond that could potentially emulate the properties of the NV^‑ center. In this study, Density-Functional Theory and GW- method and Bethe Salpeter equation (BSE) calculations were performed for 4 strategically tailored local defects across a diamond supercell. Our results indicate that the 4 defects display a triplet ground state. Bethe-Salpeter calculations show that some of the defects show potential spin qubit functionality, single-photon emitters, and other quantum technological applications. The thermodynamic and dynamical stability have been evaluated via formation energy and phonon calculations. The electronic properties, and optical excitations for these defected materials were tested and examined.