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 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-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 NV0 in the presence of substitutional N [see Z. Yuan et~al., PRR 2, 033263 (2020)].
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