High-Throughput Exploration of NV-like Color Centers Across Host Materials

Abstract: Point defects in semiconductors offer a promising platform for advancing quantum technologies due to their localized energy states and controllable spin properties. Prior research has focused on a limited set of defects within materials such as diamond, silicon carbide, and hexagonal boron nitride. We present a high-throughput study to systematically identify and evaluate point defects across a diverse range of host materials, aiming to uncover previously unexplored defects in novel host materials suitable for use in quantum applications. A range of host materials are selected for their desirable properties, such as appropriate bandgaps, crystal structure, and absence of d- or f-electrons. The Automatic Defect Analysis and Qualification (ADAQ) software framework is used to generate vacancies, substitutions with s- and p-elements, and interstitials in these materials and use density functional theory to calculate key properties such as Zero-Phonon Lines (ZPLs), ionic displacements, Transition Dipole Moments (TDMs), and formation energies. Special attention is given to charge correction methods for materials with dielectric anisotropy. We uncover new defect-host combinations with advantageous properties for quantum applications: 28 defects across 11 isotropic and 2 anisotropic host materials show properties similar to the nitrogen-vacancy (NV) center in diamond. Beryllium (Be) substitutional defects in SrS, MgS, and SrO emerge as particu- larly promising. These findings contribute to diversifying and enhancing the materials available for quantum technologies.