Theoretical Investigation of Color Centers in Diamond for Quantum Information Science*

Color centers in diamond have emerged as leading solid-state “artificial atoms” for a range of promising technologies from quantum sensing to quantum networks. While properties and limitations of canonical color centers NV^- and SiV^- have been well documented,exploration and a fundamental understanding of novel color centers presents an exciting opportunity to improve upon the current state of the art. We leverage our unique first-principles methods to detail crucial defect properties in the SnV^-, PbV^-[1] and SiV⁰, in addition to novel diamond color centers. We capture the zero phonon line energies and phonon sideband profile and in particular investigate the potential for Jahn-Teller distortion effects in each of these systems, where electron-spin-phonon coupling phenomena are capable of drastically altering predicted spin-orbit splitting and ZPL energies. We detail our unique theoretical approach to the study of these defects, and through our results offer a comprehensive perspective of diamond defects for applications in quantum devices.

[1] Ciccarino, C. et al., submitted (2018)