Simulating STM Images for Atomic Precision Dopant Placement in Si

Placement of single P atoms in Si at pre-planned atomic lattice sites is a technical feat which has been achieved in a handful of proof of concept devices using STM-guided hydrogen lithography. The applicability of this technique to more complex structures with increasing numbers of individual P atoms is of significant scientific interest as it will enable construction of designer potentials such as artificial molecules, lattices, and qubit structures for quantum information and computing. However, the needed level of detail in fabrication has been limited due to a less than 100% success rate at each planned P site. We detail density functional theory calculations which simulate scanning tunneling microscopy (STM) images and enable in situ determination of species adsorbed at planned P adsites. In combination with subsequent STM-based manipulations or additional dosing steps as needed this will allow for an increased yield and therefore fabrication of higher complexity device geometries.