arXiv 2111.094282021-11-17quant-phphysics.atm-clus

碳团簇中$h$ - BN的紫外量子发射体

Ultraviolet quantum emitters in $h$-BN from carbon clusters

Song Li, Anton Pershin, Gergő Thiering, Péter Udvarhelyi, Adam Gali

备注：: 4 figures

摘要：

六方氮化硼（hBN）中的紫外（UV）量子发射体由于其出色的光学响应而引起了相当大的兴趣。最近的实验已经确定了碳杂质作为紫外单光子发射的可能来源。在这里，基于第一性原理计算，我们系统地评估了取代碳缺陷在hBN中形成UV色心的能力。在考虑的17种缺陷构型中，我们特别强调了碳环缺陷（6C），计算的零声子线（ZPL）与实验4.1 eV发射信号吻合得很好。我们还比较了6C与其他相关缺陷的光学性质，从而概述了发射机制的关键差异。我们的研究结果提供了新的见解，从这个颜色中心的外部扰动的大响应，并铺平了道路，以一个强大的识别特定的碳替代缺陷的光谱方法。

英文摘要：

Ultraviolet (UV) quantum emitters in hexagonal boron nitride (hBN) have generated considerable interest due to their outstanding optical response. Recent experiments have identified a carbon impurity as a possible source of UV single photon emission. Here, based on the first principles calculations, we systematically evaluate the ability of substitutional carbon defects to develop the UV colour centres in hBN. Of seventeen defect configurations under consideration, we particularly emphasize the carbon ring defect (6C), for which the calculated zero-phonon line (ZPL) agrees well the experimental 4.1-eV emission signal. We also compare the optical properties of 6C with those of other relevant defects, thereby outlining the key differences in the emission mechanism. Our findings provide new insights about the large response from this colour centre to external perturbations and pave the way to a robust identification of the particular carbon substitutional defects by spectroscopic methods.

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英文摘要：

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