QuantumDefectSilicon

The dataset used in the publication titled “High-throughput identification of spin-photon interfaces in silicon”. Using an automated first-principles computational workflow, we construct a dataset that details simple charged defects in silicon that are relevant for spin-photon interface applications. It encompasses properties vital for quantum defect design, including charged defect stability, excitation energy (determined using the single-shot hybrid functional approach), emission brightness, electronic structures, and more. The dataset encompasses all charged defects stable within the energy gap. We emphasized the importance of defect-bound excitons as telecom band emitters and proposed promising candidates for spin-photon interfaces.本数据集为发表于题为《硅中自旋-光子界面的高通量识别》（High-throughput identification of spin-photon interfaces in silicon）的研究论文所采用。研究团队通过自动化第一性原理计算流程（first-principles computational workflow），构建了一套涵盖硅中与自旋-光子界面应用相关的简单带电缺陷的数据集。该数据集囊括了量子缺陷设计所需的核心物性参数，包括带电缺陷稳定性、激发能（通过单杂化泛函方法（single-shot hybrid functional approach）计算得到）、发射亮度、电子结构等内容，且囊括了所有在带隙（energy gap）内稳定存在的带电缺陷。研究着重强调了缺陷束缚激子（defect-bound excitons）作为通信波段（telecom band）发射源的重要价值，并提出了一批颇具应用潜力的自旋-光子界面候选体系。