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Ab initio研究负电荷的空位中心与钻石中的碳自我间隙之间的缺陷相互作用

Andrew R Kirkpatrick^1,2,3, Guangzhao Chen¹, Helen Witkowska⁴

¹Department of Materials, University of Oxford, Oxford OX1 3PJ, UK.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

|December 3, 2023

概括

钻石中的气空缺中心受到附近缺陷的影响. 密度功能理论的模拟显示了NV中心和碳间隙之间的电子相互作用,解释了化过程中的光闪.

科学领域:

量子计算和传感是量子计算和传感.
材料科学是一种材料科学.
固态物理固态物理

背景情况:

在钻石中制造空隙 (NV) 中心涉及创建Frenkel缺陷 (空隙-间隙对).
这些缺陷可以与NV中心相互作用,影响它们的光物理性质,这对于量子应用至关重要.

研究的目的:

通过密度函数理论 (DFT) 研究NV中心和碳自我间隙之间的电子和应变相互作用.
了解这些缺陷的不同配置如何影响NV中心属性.
为NV中心观察到的光闪提出一种机制.

主要方法:

使用密度函数理论 (DFT) 模拟.
缺陷间电子和应变相互作用的分析.
探索各种NV中心和碳自我间隙配置.

主要成果:

在NV中心的e-轨道和碳自我间隙之间观察到混合,当间隙位于NV中心的空缺侧时.
这些相互作用显著影响NV中心的电子结构和特性.

结论:

在NV中心和附近的碳中间体之间的电子杂交为化过程中观察到的光闪现象提供了合理的解释.
了解这些缺陷相互作用对于优化量子技术中的NV中心性能至关重要.

关键词:

在一开始,从一开始.颜色中心是颜色中心.缺陷缺陷缺陷缺陷缺陷钻石钻石是一个钻石.这是一个量子量.

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