Surface and size effects on the charge state of NV center in nanodiamonds

Electronic structures and stability of nitrogen–vacancy (NV) centers doped in nanodiamonds (NDs) have been investigated with large-scale density functional theory (DFT) calculations. Spin polarized defect states are not affected by the particle sizes and surface decorations, while the band gap is sensitive to these effects. Induced by the spherical surface electric dipole layer, surface functionalization has a long-ranged impact on the stability of charged NV centers doped in NDs. NV− center doped in DNs is more favorable for n-type fluorinated diamond, while NV0 is preferred for p-type hydrogenated NDs. Therefore, surface decoration provides a useful way for defect state engineering.