通过在Si(100)上加热PBr3实现单磷原子掺入硅的STM研究
STM study of single phosphorus incorporation into silicon by heating PBr3 on Si(100)
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中文总结 AI 辅助
研究通过STM结合DFT，揭示了PBr3在Si(100)表面解离后，磷原子加热时与硅原子交换形成络合物的单原子掺杂机制，为精确单原子掺杂提供了原子级基础。
中文摘要 AI 辅助
将硅中掺杂区域小型化以实现原子级精度掺杂的目标，需要从原子层面深入理解掺杂剂的掺入过程。我们开展了扫描隧道显微镜（STM）与密度泛函理论（DFT）结合的研究，探究单磷原子掺入Si(100)表面的过程。磷通过PBr3分子提供，该分子在室温下可在Si(100)表面完全解离。通过在STM内进行原位退火，我们直接追踪了同一磷原子在加热前后的变化：退火时，磷原子会与附近的硅原子发生交换，形成稳定的P-Si-Br络合物，其中溴原子位于异二聚体的硅原子顶部。DFT计算得到的活化能垒与我们观察到的掺杂在低至175℃时就开始的现象一致。这些结果为磷掺入路径提供了详细的原子级见解，为改进硅的精确单原子掺杂方法奠定了基础。
英文摘要
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied via PBr3 molecules, which completely dissociate on Si(100) at room temperature. By performing in situ annealing within the STM, we directly tracked the same phosphorus atom before and after heating. Upon annealing, the P atom undergoes an exchange with a nearby Si atom, forming a stable P-Si-Br complex with a Br atom located atop the Si atom of the heterodimer. The activation barrier calculated using DFT is consistent with our observation of doping starting at temperatures as low as 175 C. These results provide detailed atomic-scale insight into the phosphorus incorporation pathway and offer a foundation for improving methods of precise, single-atom doping in silicon.
