The tiny atomic defects so important for future quantum technologies can be difficult to spot. Fortunately, they leave behind some clues. The defects can alter how a material responds to light, producing a distinctive optical fingerprint that scientists can measure. The challenge is figuring out which fingerprints belong to which defects.

To that end, a University at Buffalo–led team has predicted the optical fingerprints of known atomic defects in hexagonal boron nitride (h-BN), a material with a honeycomb-like pattern of boron and nitrogen atoms. The team’s computer models simulated how different defects affect the intensity and polarization of the light produced when h-BN is hit with a laser.

Published in Nano Letters, these calculations could eventually help scientists distinguish between different types of defects in h-BN and determine which could be useful for emerging quantum technologies.