The diamond NV-center transition energies in the vicinity of an intrinsic stacking fault
The diamond NV-center transition energies in the vicinity of an intrinsic stacking fault
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固有堆垛层错附近的金刚石 NV 中心跃迁能
DOI：
10.1063/5.0080096
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发表时间：
2022
期刊：
影响因子：
1.6
通讯作者：
J. Larsson
中科院分区：
文献类型：
--
作者：
Robin Löfgren;S. Öberg;J. Larsson
金刚石中带负电荷的氮空位（NV-）中心是一种纳米尺寸的缺陷，具有非常敏感的特性，可以被操纵，例如，用于单分子光致发光和核磁共振传感，作为量子密码学的单光子源以及作为室温量子计算中的量子位。为了使其性质的扰动最小，重要的是将NV中心与其他缺陷隔离。在金刚石中常见的一种类型的扩展缺陷是与位错相关的本征堆垛层错（ISF）。在这项工作中，我们使用密度泛函理论模拟来研究NV−中心和ISF之间的距离如何影响其性质，包括Kohn-Sham带隙中的跃迁能量，自旋密度和能量本征值。我们已经发现，当放置在ISF附近时，NV中心属性仅略微扰动。即使NV中心与ISF之间的间距仅为3.8 μ m，其零声子线（ZPL）能量的降低也小于6.8%。为了更显著地扰动ZPL，NV中心必须放置在堆垛层错滑移面内（减少11.3%）。在大多数情况下，ZPL的变化低于体积值，这可以用来指导实验观察。我们发现，NV中心只有微弱的相互作用与ISF，这除了一个小的批量转换深度为5微米的金刚石表面是重要的，他们的技术应用。
The negatively charged nitrogen vacancy (NV−) center in a diamond is a nanometer-sized defect with very sensitive properties that can be manipulated, for example, for single-molecule photoluminescence and nuclear magnetic resonance sensing, as a single photon source for quantum cryptography and as a qubit in room temperature quantum computing. To have a minimal perturbation of its properties, it is important to isolate the NV-center from other defects. One type of the extended defects that can be common in diamonds is the intrinsic stacking fault (ISF) associated with dislocations. In this work, we use density functional theory simulations to investigate how the distance between the NV− center and an ISF affects its properties, including the transition energies, spin density, and energy eigenvalues in the Kohn–Sham bandgap. We have found that the NV-center properties are only slightly perturbed when placed in the vicinity of an ISF. Even for an interdistance of only 3.8 Å between the NV-center and the ISF, the decrease in its zero phonon line (ZPL) energy is less than 6.8%. To more significantly perturb the ZPL, the NV-center has to be placed inside the stacking fault glide plane (11.3% decrease). The changes in ZPL are in the majority of cases lower than the bulk value, which can be used to guide experimental observations. We find that the NV-center is only weakly interacting with ISFs, which in addition to a small bulk conversion depth of 5 Å to a diamond surface is important for their technological use.