Ab-initio simulation

Diamond color center

Crystallographic defects such as lattice irregularities, substitutional or interstitial impurities are inevitable while growing crystals. However, they change the characteristics of the material drastically depending on the type of defect. The primary observable effect of a defect on the diamond is its color change, and hence such defects are termed color centers. Diamond color centers are crucial for emerging single-photon sources, quantum technologies, and biological sensors. Here we use the first-principles calculation to study the effect of various defects in diamonds.

(a) Crystal structure (b) band structure and (c) density of states of nitrogen vacancy (NV) center diamond with hydrogen-terminated surface