通过高通量计算筛选发现并经位点选择性STM操控制备的WS$_2$中的替位量子缺陷
A substitutional quantum defect in WS$_2$ discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
AI总结：
本文通过高通量第一性原理计算筛选WS₂中700多种替位缺陷，发现中性钴替位硫（Co_S⁰）为最有前景的量子缺陷，并用STM位点选择性操控成功制备，实验电子结构与理论一致，展示了计算筛选与新型合成结合设计量子缺陷的路径。
摘要：
二维材料中的点缺陷对量子信息科学具有重要研究价值。然而，可能的缺陷空间极其庞大，这使得高性能量子缺陷的识别极具挑战性。在此，我们开展了高通量第一性原理计算筛选，以在WS$_2$中寻找有前景的量子缺陷，这些缺陷在带隙中具有局域能级，能够在可见光或通信波段产生明亮的光学跃迁。我们计算得到的数据库涵盖了700多种通过在钨位或硫位替位形成的带电缺陷。我们发现硫位替位能够产生最有前景的量子缺陷。我们在计算上识别出中性钴替位硫（Co$_{\ m S}^{0}$）为非常有前景的候选缺陷，并利用扫描隧道显微镜（STM）成功制备了该缺陷。通过STM测得的Co$_{\ m S}^{0}$电子结构与第一性原理计算结果一致，展示了一种具有吸引力的新型量子缺陷。我们的工作展示了如何将高通量计算筛选与新型缺陷合成路径相结合来设计新的量子缺陷。
英文摘要：
Point defects in two-dimensional materials are of key interest for quantum information science. However, the space of possible defects is immense, making the identification of high-performance quantum defects extremely challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS$_2$, which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur (Co$_{\rm S}^{0}$) as very promising and fabricate it with scanning tunneling microscopy (STM). The Co$_{\rm S}^{0}$ electronic structure measured by STM agrees with first principles and showcases an attractive new quantum defect. Our work shows how HT computational screening and novel defect synthesis routes can be combined to design new quantum defects.
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