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

Abstract

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

References in corpus (4)

• Dynamic polarization of single nuclear spins by optical pumping of NV color centers in diamond at room temperature
• Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors
• Spectroscopy of Surface-Induced Noise Using Shallow Spins in Diamond
• Oxygenated (113) diamond surface for nitrogen-vacancy quantum sensors with preferential alignment and long coherence time from first principles

Cited by in corpus (4)

• Diamond surface engineering for molecular sensing with nitrogen-vacancy centers
• Single Nitrogen-Vacancy-NMR of Amine-Functionalized Diamond Surfaces
• Stability and electronic structure of NV centers at dislocation cores in diamond
• Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies