Oxygenated (113) diamond surface for nitrogen-vacancy quantum sensors with preferential alignment and long coherence time from first principles

Shallow nitrogen-vacancy (NV) center in diamond is promising in quantum sensing applications however its sensitivity has been limited by surface terminators and defects. There is an immediate quest to find suitable diamond surfaces for NV sensors. In this work, the surface terminators of (113) diamond to host shallow NV centers are studied by means of first principles calculations. Results indicate that complete oxygen termination of (113) diamond creates positive electron affinity with no surface states in-gap levels. Combining this with the 73 % preferential alignment of as-grown NV centers in (113) oriented diamond, oxygenated (113) diamond is presently supposed to be the most prospective host for NV quantum sensors [1-3].

S. L., J.-P. C., and A. H. acknowledge the funding support from City University of Hong Kong under the project 9610336. A. G. acknowledges the support from the National Research Development and Innovation Office of Hungary (NKFIH) within the Quantum Technology National Excellence Program (Project No. 2017-1.2.1-NKP-2017-00001) and EU QuantERA Q-Magine (NKFIH Grant no. 127889).