论文标题
激发状态计算和贝叶斯分析中硝酸硼级量子发射器的辐射特性
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
论文作者
论文摘要
六角硼（HBN）中的点缺陷引起了越来越多的关注，作为明亮的单光子发射器。但是，对它们的原子结构和辐射特性的理解仍然不完整。在这里，我们使用Ab Itible密度功能理论和GW加上Bethe-Salpeter方程计算的HBN中20多种天然缺陷以及HBN中的碳或氧杂质的激发态和辐射寿命，从而产生了大量的数据集，其发射能，极化和寿命。我们发现量子发射器之间存在广泛的可变性，激子能量范围从0.3到4 eV，并且对于不同的缺陷结构而言，NS到MS的辐射寿命从NS到MS。通过贝叶斯统计分析，我们确定了各种高样本缺陷发射器，其中预测本机$ \ mathrm {v_nn_b} $缺陷被预测具有与实验一致的发射能量和辐射寿命。我们的工作促进了对HBN单光子发射器的微观理解，并引入了一个计算框架，以表征和识别2D材料中的量子发射器。
Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood defect emitters, among which the native $\mathrm{V_NN_B}$ defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.
