Charge-state stability of color centers in wide band gap semiconductors

The NV- color center in diamond has been extensively investigated for applications in quantum sensing, computation, and communication. Nonetheless, charge-state decay from the NV- to its neutral counterpart the NV0 detrimentally affects the robustness of the NV- center and remains to be fully overcome. In this work, we provide an ab initio formalism for accurately estimating the rate of charge-state decay of color centers in wide band gap semiconductors. Our formalism employs density functional theory calculations in the context of thermal equilibrium. We illustrate the method using the transition of NV- to NV0 in the presence of substitutional N [see Z. Yuan et al., Phys. Rev. Res. 2, 033263 (2020)].