发表机构
Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences（中国科学院上海微系统与信息技术研究所）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
通过第一性原理全局搜索，发现硅中点缺陷聚集焓对费米能级呈U形依赖，可调控反应驱动力0.3-0.5 eV，使缺陷工程更可控。
AI 中文摘要
点缺陷决定了硅的电子和结构行为，然而其构型和能量同时依赖于电荷态和费米能级（EF）。通过采用无偏全局结构搜索结合第一性原理计算，我们筛选了超过1500种候选结构，涵盖了本征缺陷以及C、H、O、N、P和B杂质，电荷态范围从-2到+2。缺陷聚集的反应焓对EF呈U形依赖，在反应过程中净电荷转移为零处最强，而向两个能带边缘方向则减弱。这种U形特征源于复合体比其孤立组分更接近电中性，因此净电荷转移在带隙中改变符号。符号改变的位置由具体缺陷的跃迁能级决定。对于典型反应，驱动力可调节0.3-0.5 eV，这使室温下平衡复合体浓度改变五到八个数量级。我们的结果使费米能级成为生长态和辐照态硅中缺陷工程的实际调控手段。
英文摘要
Point defects govern the electronic and structural behavior of silicon, yet their configuration and energy depend on both the charge state and the Fermi level (EF). Using an unbiased global structure search with first-principles calculations, we screened more than 1,500 candidate structures, covering intrinsic defects and C, H, O, N, P, and B impurities in charge states from -2 to +2. The reaction enthalpy of defect aggregation depends on EF in a U shape, being strongest where the net charge transferred during the reaction vanishes and weaker toward both band edges. This U arises because complexes are more charge-neutral than their isolated constituents, so the net charge transfer changes sign across the gap. The point where this sign change occurs is set by the transition levels of the specific defects. For typical reactions, the driving force is tunable by 0.3-0.5 eV, which shifts the equilibrium complex concentration by five to eight orders of magnitude at room temperature. Our results make the Fermi level a practical lever for defect engineering in as-grown and irradiated silicon.
