Strain-induced control of nitrogen-vacancy centers in diamond: A first-principles study on orientation regulation

The nitrogen-vacancy (NV) centers in diamond exhibit tunable ground-state spin properties, demonstrating promising potential for quantum sensing applications. The orientation of NV centers significantly affects their sensitivity to external signals. Through first-principles calculations, we systematically investigated the strain effects on the orientation of NV centers in bulk diamond and near-surface NV centers. Our results reveal that for bulk diamond, a 2 % uniaxial tensile strain induces a 70 % abundance of [111]-oriented NV centers, enhancing their stability and relative population within the lattice. Furthermore, we observed that strain in modulation is more effective at lower doping concentrations. For surface NV centers, the application of a − 2 % biaxial compressive strain to the diamond surface leads to an almost complete alignment of NV centers along the [111] axis, achieving an alignment probability of 99.9 %. Even in the absence of strain 0 %, the proportion of [111] NV center can reach 94 %, which is consistent with the phenomena we observed in the experiment. These findings provide critical insights into the precise control of NV center orientation through the combined use of doping strategies and strain engineering, offering potential advancements in diamond-based quantum technologies.