Centers in Diamond*

The NV^- color center in diamond has broad application in quantum sensing, computation, and communication. The robustness of the NV^- center, however, is affected by charge-state decay to NV⁰ due to the large hole-capture cross section of optically activated NV^- centers. We present an ab initio formalism for accurately estimating the rate of charge-state decay of color centers in wide-bandgap semiconductors. We employ density functional theory calculations in the context of thermal equilibrium to arrive at our results. The method is illustrated using the transition of NV^- to NV⁰ in the presence of substitutional N [see Z. Yuan et al., PRR 2, 033263 (2020)].