标题： PBr3在具有单空位和双空位的氯化Si(100)表面的吸附 显示英文标题

标题： PBr3 adsorption on a chlorinated Si(100) surface with mono- and bivacancies

摘要： 为了最精确地将单个杂质掺入硅中，这被用于制造量子器件，使用了硅(100)表面的单原子层和含有掺杂剂的分子。 在这里，我们研究了在77 K下磷三溴化物与氯单层在扫描隧道显微镜（STM）中的相互作用，该单层包含单空位和双空位。分子和吸附层中不同卤素的组合使得在PBr3在Si(100)-Cl上分解后能够明确识别结构。 氯单层在STM腔体内暴露于PBr3，这使我们能够比较PBr3吸附前后相同的表面区域。 通过这种比较，我们检测到了氯层的小变化，并揭示了填充单空位和双空位的分子碎片。 通过密度泛函理论，我们发现磷原子在PBr3分子分解后占据桥位，主要与氯双空位中的硅结合。 这些发现提供了关于含掺杂剂分子与Si(100)上吸附层相互作用的见解，并可用于改进将单个杂质掺入硅中的工艺。 显示英文摘要

摘要： For the most precise incorporation of single impurities in silicon, which is utilized to create quantum devices, a monolayer of adatoms on the Si(100) surface and a dopant-containing molecule are used. Here we studied the interaction of a phosphorus tribromide with a chlorine monolayer with mono- and bivacancies in a scanning tunneling microscope (STM) at 77 K. The combination of different halogens in the molecule and the adsorbate layer enabled unambiguous identification of the structures after PBr3 dissociation on Si(100)-Cl. A Cl monolayer was exposed to PBr3 in the STM chamber, which allows us to compare the same surface areas before and after PBr3 adsorption. As a result of this comparison, we detected small changes in the chlorine layer and unraveled the molecular fragments filling mono- and bivacancies. Using density functional theory, we found that the phosphorus atom occupies a bridge position after dissociation of the PBr3 molecule, which primarily bonds to silicon in Cl bivacancies. These findings provide insight into the interaction of a dopant containing molecule with an adsorbate monolayer on Si(100) and can be applied to improve the process of single impurities incorporation into silicon.