A chemical model for atomic-precision single-donor incorporation of phosphorus atoms in Si(100)-2x1

Understanding the statistics of atomic-precision single-phosphorus atom incorporation on Si(100)-2x1 is crucial to the development of analog quantum simulation devices. One method for creating such devices is to use a scanning tunneling microscope to depassivate a few-atom region on H-terminated Si, which is then exposed to a precursor gas that subsequently dissociates such that a donor is incorporated through some chemical pathway. In this talk, we develop a kinetic Monte Carlo model of this process parameterized from first principles calculations to predict the incorporation statistics as a function of the initial depassivation geometry, temperature at dosing and anneal, and pressure of precursor gas. Using our model, we match experimentally measured rates of incorporation and suggest future pathways for the improvement of incorporation rates.