Nitrogen-vacancy diamond sensor: novel diamond surfaces from ab initio simulations

The great properties of the paramagnetic nitrogen-vacancy (NV) color center in diamond predestine it for nanoscale sensor applications; however, these properties are often compromised when NV centers reside near diamond surface for sensing. Here we show in a mini review that first-principles calculations can characterize diamond surfaces and predict the ideal surface terminators to host NV sensors. We discuss technical issues on the modeling of NV centers close to diamond surfaces, and results on the most employed diamond (100) and the most promising (111) surfaces with various terminators involving hydrogen, oxygen, fluorine, and nitrogen are presented.