Single-photon emitters in hexagonal boron nitride have attracted great attention over the last few years due to their excellent optoelectronical properties. Despite the vast range of results reported in the literature, studies on substitutional impurities belonging to the 13th and 15th groups have not been reported yet. Here, through theoretical modeling, we provide direct evidence that hexagonal boron nitride can be opportunely modified by introducing impurity atoms such as aluminum or phosphorus that may work as color centers for single-photon emission. By means of density functional theory, we focus on determining the structural stability, induced strain, and charge states of such defects and discuss their electronic properties. Nitrogen substitutions with heteroatoms of group 15 are shown to provide attractive features (e.g. deep defect levels and localized defect states) for single-photon emission. These results may open up new possibilities for employing innovative quantum emitters based on hexagonal boron nitride for emerging applications in nanophotonics and nanoscale sensing devices.

中文翻译：

---

单层六方氮化硼中的取代杂质作为单光子发射器

由于其优异的光电性能，六方氮化硼中的单光子发射器在过去几年中引起了极大的关注。尽管文献报道了大量的结果，但尚未报道对属于第 13 和第 15 组的替代杂质的研究。在这里，通过理论建模，我们提供了直接证据，证明六方氮化硼可以通过引入杂质原子（如铝或磷）来适当地改性，这些杂质原子可以作为单光子发射的色心。通过密度泛函理论，我们专注于确定此类缺陷的结构稳定性、诱导应变和电荷态，并讨论它们的电子特性。显示第 15 组杂原子的氮取代提供有吸引力的特征（例如 深缺陷水平和局部缺陷状态）用于单光子发射。这些结果可能为将基于六方氮化硼的创新量子发射器用于纳米光子学和纳米级传感设备的新兴应用开辟了新的可能性。