Computational Search for Novel Color Centers in Diamond for Quantum Technologies*

As quantum technologies continue to attain viability, increased focus is needed to identify novel materials with the requisite characteristics. Quantum technologies can be divided into two types: 1) quantum information processing, which requires stable sources of single photons, and 2) quantum sensing, which relies on electro-photonic interactions at the atomic scale. To identify new materials that satisfy these criteria, a survey of optical defects in diamond has been undertaken, focusing primarily on transition metal dopants. Defects are introduced into both nano- and bulk diamond, and the defect properties are calculated with respect to the relevant electro-optical transition energies using ground and excited state density functional theory. Comparison is made between the nano- and bulk formulations and potential application to quantum information and quantum sensing technologies is considered.