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arXiv 1310.2137cond-mat.mtrl-sci
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金刚石中硅空位分裂缺陷的\emph{ab initio}研究：电子结构及相关性质

An \emph{ab initio} study on split silicon-vacancy defect in diamond: electronic structure and related properties

Adam Gali, Jeronimo R. Maze

备注：
8 pages, 5 figures, 1 table
发表信息：
Phys. Rev. B 88, 235205 (2013)
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摘要：

金刚石中的分裂硅空位缺陷（SiV）是一种具有电活性和光学活性的色心。最近，它已被证明，这个色心是明亮的，可以检测到在单一的缺陷水平。此外，SiV缺陷显示出非零电子自旋基态，这可能使该缺陷成为除了众所周知的金刚石中的氮空位色心之外的量子光学和计量应用的替代候选者。然而，缺陷的电子结构，光激发的性质和其他相关性质还没有得到很好的理解。在这里，我们提出了先进的\emph{ab initio}研究金刚石中的SiV缺陷。我们确定了缺陷的形成能、电荷跃迁能级和激发态的性质。我们的研究解开了与1.68 eV光致发光中心相关的带负电荷的SiV缺陷的黑暗或搁置状态的起源。

英文摘要：

The split silicon-vacancy defect (SiV) in diamond is an electrically and optically active color center. Recently, it has been shown that this color center is bright and can be detected at the single defect level. In addition, the SiV defect shows a non-zero electronic spin ground state that potentially makes this defect an alternative candidate for quantum optics and metrology applications beside the well-known nitrogen-vacancy color center in diamond. However, the electronic structure of the defect, the nature of optical excitations and other related properties are not well-understood. Here we present advanced \emph{ab initio} study on SiV defect in diamond. We determine the formation energies, charge transition levels and the nature of excitations of the defect. Our study unravel the origin of the dark or shelving state for the negatively charged SiV defect associated with the 1.68-eV photoluminescence center.

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