High-Throughput Discovery of Complex Quantum Defects in Semiconductors

Quantum technologies would benefit from the development of high-performance quantum defects acting as spin-photon interfaces. While some color centers in diamond and silicon have been emerging in quantum applications, they are far from perfect, and there is still a need to search for and develop novel quantum defects. In this talk, we will show how, by searching a high-throughput computational database of more than 22,000 charged complex defects in silicon, we identify a new class of defects formed by a group III element combined with carbon substituting on a silicon site. These defects are structurally, electronically, and chemically analogous to the well-known T center in silicon. We will discuss the experimental evidence for these defects and propose a potential synthesis route that utilizes hydrogenation/dehydrogenation steps, similar to those used for the T center. Lastly, we will also discuss how the same methodology can be used to find novel quantum defects in diamond. Our work motivates further studies on the synthesis and control of this new family of quantum defects and demonstrates the use of high-throughput computational screening to discover new complex quantum defects.