Multiscale Modeling of Dopant Arrays in Silicon

Arrays of dopant atoms in a silicon host may have applications ranging from quantum information processing devices to designer platforms for quantum materials research. In this talk, we will describe a holistic modeling effort to promote the maturation of atomic-precision STM lithography for designer quantum materials applications. First, ab initio methods are used to guide the development of an experimentally-constrained kinetic model for the incorporation of phosphorus in silicon, providing a description of donor arrays with realistic disorder and yield. The electronic structure of these arrays are then described using a multi-scale approach utilizing density functional theory, multi-valley effective mass theory, and Hubbard-like lattice models. Results will be presented anticipating the outcomes of near-term transport experiments on small donor arrays positioned between mesoscopic conducting leads.

Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for DOE's National Security Administration under contract DE-NA0003525.