Ab-initio Simulations of Solid-State Quantum Emitters
Density functional theory-based simulations are being used in the fields of materials science, condensed matter physics, and quantum chemistry to successfully reveal the underlying physics and chemistry of a diverse class of materials. I will showcase the power of these simulations by discussing one of my group’s focus areas – spin active defects in wide bandgap semiconductors, which are important for quantum technologies. Often, these applications require shallow implantation of defects or the nanostructuring of the host semiconductors. Our work on defect-based quantum emitters in nanostructured silicon carbide shows how different surface effects profoundly influence properties of the near-surface defects. The second part of the talk is on high-spin defects in hexagonal boron nitride (hBN), a 2D quantum material. In particular, I will discuss how the “real-world” conditions – substrates and ambient gases – modulate different properties of hBN’s quantum emitters.
Host: Paglione