Charge-State Stability of Color Centers in Wide-Bandgap Semiconductors

Abstract

The NV${}^{-}$ color center in diamond has been extensively investigated for quantum sensing, computation, and communication applications. Nonetheless, charge-state decay from the NV${}^{-}$ to its neutral counterpart the NV${}^0$ detrimentally affects the robustness of the NV${}^{-}$ center and remains to be fully overcome. In this work, we provide an $abinitio$ formalism for accurately estimating the rate of charge-state decay of color centers in wide-bandgap semiconductors. Our formalism employs density functional theory calculations in the context of thermal equilibrium. We illustrate the method using the transition of NV${}^{-}$ to NV${}^0$ in the presence of substitutional N [see Z. Yuan $etal$., PRR 2, 033263 (2020)].