Engineering the properties of NV centers in diamond in proximity of dislocations

Controlling and scaling defect-based qubits into a coherent multiple-qubit array remains one of the major challenges limiting their applications for quantum technologies. Dislocations are mesoscopic line-defects in crystals, that can potentially attract point defects to their core region, thus giving rise to one-dimensional-chain like spin-defect arrangements. Taking the nitrogen vacancy (NV^–) in diamond as an example, we investigated multiple NV^– defects in proximity of two commonly occurring dislocations in diamond. We carried out density functional theory (DFT) and time dependent DFT calculations, as implemented in the WEST code. We found that the aggregation of NV^– centers in the core region of dislocations is energetically favored, and that several NV^– configurations can be stabilized in the desired spin and charge states. In addition, we found that most of the stable NV^– centers in proximity of dislocations exhibit the electronic structure required for optical addressability, similar to that in the pristine bulk. Our results demonstrate the significant promise of using dislocations to modulate and improve the quantum properties of spin qubits and to engineer their spatial arrangement, thus facilitating the development of solid-state quantum platforms.