Enhancing the fabrication yield of NV centers in diamond by pre-doping using molecular dynamics simulation

Improving the yield of nitrogen-vacancy (NV) color centers at the nanoscale can provide a deeper understanding of the formation mechanism of NV color centers and boost the application prospective. Molecular dynamics (MD) simulation of nitrogen ion irradiation was first used to study the dependence of the implanted N configurations on incidence angle and annealing temperature, hence determine the most appropriate conditions for NV color centers formation. A novel method of pre-doping the initial bulk diamond substrate with N impurities was proved to successfully prepare NV color centers by using low-energy nitrogen ion implantation and subsequent annealing. Simulation results indicated that NV color centers can create in a doped model at about 1000 ppm with yields up to 10 %. It should be noted that the optimal time of high-temperature annealing needs to be optimized to obtain different kinds of NV color centers for different applications. Finally, the changes inside the substrate under high fluence implantation are analyzed. The enhancement for the yield of NV centers in nanoscale is crucial for strengthening future quantum metrology applications.