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.