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A theoretical study of de-charging excitations of the NV-center in diamond involving a nitrogen donor*

机译：涉及氮供体的金刚石中 NV 中心放电激发的理论研究*

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The negatively charged nitrogen vacancy centre in diamond is a promising candidate for future nanoscale quantum applications. For its operation it is important to have control of the centres charge state, and to avoid temporary disappearance of the NV-center's functionality, termed photo-blinking. In this work, we use density functional theory simulations to investigate excitations that result in loss of an electron from NV- to a nearby nitrogen donor (donor-N+), leading to NV0 and donor-N-0 charge state, and the corresponding deexcitation. Since these processes involve two different localized defect centres in the diamond lattice (the NV-center and the donor-N) they are non-local excitations. We have studied the de-charging both as a one-photon process and through a sequential two-photon process via the NV-center excited state. We propose de-charging directly from the NV-center to the donor-N as a possible mechanism for photo-blinking of the NV-center that involve an additional electron spin resonance active defect, the donor-N-0. We have found that the excitation energies are converged when the distance between the two is larger than 10.4 angstrom. We also compute excitations to the conduction band edge from NV- (to NV0) and from donor-N-0 (to donor-N+) using G(0)W(0) + BSE.
机译：金刚石中带负电荷的氮空位中心是未来纳米级量子应用的有希望的候选者。对于其操作，重要的是要控制中心的充电状态，并避免 NV 中心的功能暂时消失，称为光闪烁。在这项工作中，我们使用密度泛函理论模拟来研究导致电子从NV-损失到附近的氮供体（供体-N+）的激发，导致NV0和供体N-0电荷状态，以及相应的去激发。由于这些过程涉及金刚石晶格中两个不同的局部缺陷中心（NV中心和供体N），因此它们是非局部激发。我们已经研究了作为单光子过程和通过NV中心激发态的连续双光子过程的去电荷。我们建议直接从 NV 中心向供体 N 放电作为 NV 中心光闪烁的可能机制，其中涉及额外的电子自旋共振活性缺陷，供体 N-0。我们发现，当两者之间的距离大于 10.4 埃时，激发能量会聚。我们还使用 G（0）W（0） + BSE 计算从 NV-（到 NV0）和从供体 N-0（到供体 N+）到导带边缘的激发。

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