BCl $_3$在硅受主δ掺杂中的反应途径
Reaction pathways of BCl$_3$ for acceptor delta-doping of silicon
摘要：
BCl $_3$是一个有前途的候选原子精度受体掺杂硅，但优化与这种技术创建的结构的电性能需要详细了解这种前体的吸附和解离途径。在这里，我们使用密度泛函理论和扫描隧道显微镜（STM），以确定和探索这些途径的BCl $_3$在Si（100）在不同的退火温度。我们表明，BC1 $_3$选择性吸附没有反应势垒，随后解离相对容易与反应势垒$\approx$ 1电子伏特。使用这种解离途径，我们对动力学蒙特卡罗模型进行参数化，以预测B掺入率与给药条件的函数关系。STM是用来成像BC1 $_{3}$吸附，确定几个表面配置和跟踪其分布的变化作为退火温度的函数，匹配的动力学模型的预测以及。这种原子精度受体掺杂的直接途径有助于实现广泛的应用，包括双极纳米电子学，基于受体的量子比特和超导Si。
英文摘要：
BCl$_3$ is a promising candidate for atomic-precision acceptor doping in Si, but optimizing the electrical properties of structures created with this technique requires a detailed understanding of adsorption and dissociation pathways for this precursor. Here, we use density functional theory and scanning tunneling microscopy (STM) to identify and explore these pathways for BCl$_3$ on Si(100) at different annealing temperatures. We demonstrate that BCl$_3$ adsorbs selectively without a reaction barrier, and subsequently dissociates relatively easily with reaction barriers $\approx$1 eV. Using this dissociation pathway, we parameterize a Kinetic Monte Carlo model to predict B incorporation rates as a function of dosing conditions. STM is used to image BCl$_{3}$ adsorbates, identifying several surface configurations and tracking the change in their distribution as a function of the annealing temperature, matching predictions of the kinetic model well. This straightforward pathway for atomic-precision acceptor doping helps enable a wide range of applications including bipolar nanoelectronics, acceptor-based qubits, and superconducting Si.
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