Identifying candidate hosts for quantum defects via data mining

Atom-like defects in solid-state hosts are promising candidates for the development of quantum information systems, but despite their importance, the host substrate/defect combinations currently under study have almost exclusively been found serendipitously. Here we systematically evaluate the suitability of host materials by applying a combined four-stage data mining and manual screening process to all entries in the Materials Project database, with literature-based experimental confirmation of band gap values. We identify 580 viable host substrates for quantum defect introduction and use in quantum information systems. While this constitutes a significant increase in the number of known and potentially viable material systems, it nonetheless represents a significant (99.54%) reduction from the total number of known inorganic phases, and the application of additional selection criteria for specific applications will reduce their number even further. The screening principles outlined may easily be applied to previously unrealized phases and other technologically important materials systems.
Currently under consideration at npj Computational Materials