Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond

We present a density functional theory analysis of the negatively charged nitrogen-vacancy (${\mathrm{NV}}^{\ensuremath{-}}$) defect complex in diamond located vicinity (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. assess stability and electronic properties ${\mathrm{NV}}^{\ensuremath{-}}$ center, we study their dependence on H:N ratio surface termination. The formation energy, states, hyperfine structure, zero-field-splitting parameters an center are analyzed as function its distance orientation to surface. find stable centers bulklike at distances least $\ensuremath{\sim}8$ \AA{} from provided that termination consists 25% substitutional nitrogen atoms. studied terminations have minor effect ground-state properties, whereas NV has major effects. Our results indicate axial near flat 100% N-terminated (111) optimal choice for NV-based quantum sensing applications they influenced by proximity