Hole in one: Pathways to deterministic single-acceptor incorporation in Si(100)-2$\times$1

Stochastic incorporation kinetics can be a limiting factor in the scalability of semiconductor fabrication technologies using atomic-precision techniques. While these technologies have recently been extended from donors to acceptors, the extent to which kinetics will impact single-acceptor incorporation has yet to be assessed. We develop and apply an atomistic model for the single-acceptor incorporation rates of several recently demonstrated precursor molecules: diborane (B$_2$H$_6$), boron trichloride (BCl$_3$), and aluminum trichloride in both monomer (AlCl$_3$) and dimer forms (Al$_2$Cl$_6$), to identify the acceptor precursor and dosing conditions most likely to yield deterministic incorporation. While all three precursors can achieve single-acceptor incorporation, we predict that diborane is unlikely to achieve deterministic incorporation, boron trichloride can achieve deterministic incorporation with modest heating (50 $^{\circ}$C), and aluminum trichloride can achieve deterministic incorporation at room temperature. We conclude that both boron and aluminum trichloride are promising precursors for atomic-precision single-acceptor applications, with the potential to enable the reliable production of large arrays of single-atom quantum devices.