A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due to the absence of appropriate multiscale models capable of accurately representing the atomic properties of these defects and their impact on device performance. Here, we present a semi-ab initio method for modeling the bound states of deep defects in semiconductor quantum technologies, applied to the negatively charged nitrogen vacancy (${\mathrm{NV}}^{-}$) center in diamond. We employ density functional theory calculations to construct accurate potentials for an effective mass model, which allow us to unveil the structure of the bound hole states. We develop a model to calculate the nonradiative capture cross sections, which agrees with experiment within one order of magnitude. Finally, we present our attempt at constructing the photoionization spectrum of ${\mathrm{NV}}^0\to {\mathrm{NV}}^{-} +$ bound hole, showing that the electronic transitions of the bound holes can be distinguished from phonon sidebands. This paper offers a practical and efficient solution to a long-standing challenge in understanding the charge dynamics of deep defects.

中文翻译：

---

半导体量子技术中深缺陷束缚态的半经验从头建模

利用深缺陷开发高性能半导体量子技术的一个重大障碍与电荷动力学有关。不幸的是，由于缺乏能够准确表示这些缺陷的原子特性及其对器件性能影响的适当的多尺度模型，近几十年来，对其电荷动力学建模的进展受到阻碍。在这里，我们提出了一种半从头算方法，用于模拟半导体量子技术中深度缺陷的束缚态，应用于带负电的氮空位（${\mathrm{内华达州}}^{-}$）以菱形为中心。我们采用密度泛函理论计算来构建有效质量模型的精确势，这使我们能够揭示束缚空穴态的结构。我们开发了一个模型来计算非辐射捕获截面，该模型与实验结果一致一个数量级。最后，我们提出了构建光电离光谱的尝试${\mathrm{内华达州}}^0\to {\mathrm{内华达州}}^{-} +$束缚空穴，表明束缚空穴的电子跃迁可以与声子边带区分开来。本文为理解深缺陷电荷动力学的长期挑战提供了实用且有效的解决方案。