Theory guided design of wide-bandgap semiconductors for the next generation of quantum devices: diamond, silicon carbide and beyond*

Quantum devices of the next generation are expected to actively create, manipulate and read out quantum states of matter, processing of quantum information beyond today’s limits. A basic unit of the quantum information processing – qubit – has to be stored in atomic- and subatomic-scale systems. Spins associated with defects in semiconductors, such as the complex of a vacancy and a nearby N atom (NV center) in diamond, divacancy or Si vacancy in SiC have shown excellent optical and spin properties suitable for room-temperature qubits. However, at present research on functional point defect is restricted almost exclusively to this tiny subset of semiconducting materials. We present a strategy for a systematic exploration of the vast area of alternative point defects with high potential for the next generation quantum technologies. Using Automatic Defect Analysis and Qualification (ADAQ) package [1], a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defects in semiconductors, we screen tens of thousands of point defects in diamond and SiC and collect the data in the ADAQ data base. Upon exploring this database, we identify a collection of colorcenters of particular interest. Presentig two cases, Na in diamond [2] and  the ClV center in SiC [3] we demonstrate that through high-accuracy first-principle calculations, we confirm attractive properties of the identified defects, e.g. zero phnon line in the near infrared, and a high Debye-Waller factor, attractive for biological quantum applications and emission in the telecom range near the C-band for the two systems, respectively. We conclude that it is possible to theoretically identify promising new colorcenters and discuss opportunities to implement theoretical predictions in experiment.