Fluorine-terminated diamond (110) surfaces for nitrogen-vacancy quantum sensors

Diamond (110) surface is one of the low-index diamond faces but its effects on nitrogen-vacancy (NV) based quantum sensor remain unclear. The fluorine, hydrogen, nitrogen, and oxygen-terminated diamond (110) surfaces used for the NV centers are proposed here, and their electronic properties are investigated based on first-principles calculations. The oxygen-terminated diamond (110) surface has inter-bandgap states and surface electron spins, the nitrogen-terminated (110) surface has inter-band gap states, and the hydrogen-terminated (110) surface has negative electron affinity. Thus, these three surfaces may not be suitable for shallow NV centers. The fluorine-terminated diamond (110) surface has positive electron affinity, no surface related inter bandgap states, and no surface electron spins, so it is a promising candidate for NV-based quantum sensors. (c) 2022 Elsevier Ltd. All rights reserved.

Automated summary

This study investigates the effects of different surface modifications on diamond (110) surface on NV centers and finds that the oxygen-terminated and nitrogen-terminated, as well as hydrogen-terminated surfaces may not be suitable for shallow NV centers, while the fluorine-terminated surface is a promising candidate.