Boron-nitrogen co-terminated diamond (110) surface for nitrogen-vacancy quantum sensors from first-principles calculations

The nitrogen-vacancy (NV) center in diamond surface is a critical issue in quantum sensors with no sensitivity to surface terminators. We investigate the structural stabilities and electronic properties of boron (B)–N co-terminated diamond (110) surface based on first-principles calculations. The B–N co-terminated diamond (110) surfaces combined with monolayer coverage of hydrogen (H) and fluorine (F) adsorption are dynamically and thermally stable. Remarkably, the H/F mixed (H/F = 1.0) adsorption surface has neither surface spin noise nor surface-related state, and a positive electron affinity of 1.11 eV, thus it could be a prospective candidate for NV-based quantum sensors.