In this project we will deploy a newly developed framework for a systematic high-throughput computational study of defect properties that will span many different point defects and different host materials which are relevant for future quantum technologies.
Effective engineering of materials defects and defect properties on the atomic scale is crucial for creating materials for applications in nanotechnology, i.e., ultra-miniaturization of sensors, storage, processing, and communication. Of particular interest is the defects in silicon carbide (SiC), a large bandgap semiconductor that is in focus for its potential for applications in quantum information processing. It appears possible to engineer defects in SiC with optical and spin properties that are suitable as single photon sources, and states with long enough lifetime to act as qubit memory for quantum computing. These are applications in a very fast-moving field at the research front.
Point defects can be modeled with first principles calculations of systems up to a few thousand atoms. Over the past years we have developed and tested a framework for automating the setup of ab-inito calculations for several forms of point defects: vacancies and impurities, and we are now moving into interstitials and point defect complexes. In this project we will deploy the new framework in a systematic large-scale computational study to enumerate a wide range of point defect properties, in particular, photoluminescence lines. The resulting database of predicted defect properties will be used for identifying defects that appear in experiments, explain their physics, and find out how to engineer them with desired properties to target nanotechnology applications. We will start with defects in SiC, but also move over to defects in other materials of interest for quantum technologies.