Density Functional Theory Search of 3d Transition Metal Complexes in Diamond for Quantum Sensing Applications

Optically addressable defects in wide‐bandgap semiconductors are of considerable interest as materials platforms for quantum sensing and information systems. Density functional theory is used to identify novel defects in diamond consisting of transition metal + nitrogen complexes with potential for quantum sensing. Defects are characterized with respect to formation energy, ordering and degeneracy of the defect energy levels, optical and charge transition energies, zero‐field‐splitting energies, and thermodynamic stability. Novel defect sites with optically addressable spin states and viable spin sublevel configurations are identified, and analysis of activation energies for atomic migration indicates stability in the lattice. The authors use modern density functional theory methods to discover novel defects in diamond with potential application as quantum sensors. The effect of nitrogen co‐implantation is considered as it affects the formation energy and sensing operability, and defects are characterized based on their formation thermodynamics, electro‐optical characteristics, and thermodynamic stability.