论文标题
基于六角硼硝化碳中的碳簇对单个光子发射器的第一原理鉴定
First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
论文作者
论文摘要
最近的一项研究使碳与单光子发射器（SPE）相关的二氮化硼（H-BN）中的碳。该观察结果以及碳在H-BN中的高迁移率表明基于碳簇存在SPE。在这里，通过密度功能理论的计算，我们研究了二硝基硼的替代碳原子簇至四聚体。中性碳三聚体的两个不同构象具有零点线的能量和与典型的光致发光光谱兼容的声子侧带的变化。此外，两个小c簇的一些构象相邻导致光致发光光谱与实验中发现的光谱相似。我们还表明，由于低能量呼吸模式的较大光谱重量，在大多数测量中观察到的声子侧带的典型特征，在这种缺陷中无处不在。
A recent study associate carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN suggest the existence of SPEs based on carbon clusters. Here, by means of density-functional theory calculations we studied clusters of substitutional carbon atoms up to tetramers in hexagonal boron nitride. Two different conformations of neutral carbon trimers have zero-point line energies and shifts of the phonon sideband compatible with typical photoluminescence spectra. Moreover, some conformations of two small C clusters next to each other result in photoluminescence spectra similar to those found in experiments. We also showed that vacancies are unable to reproduce the typical features of the phonon sideband observed in most measurements due to the large spectral weight of low-energy breathing modes, ubiquitous in such defects.
