Towards visualisation of central-cell-effects in scanning tunnelling microscope images of subsurface dopant qubits in silicon

Abstract

Atomic-scale understanding of phosphorus donor wave functions underpins the design and optimisation of silicon based quantum devices. The accuracy of large-scale theoretical methods to compute donor wave functions is dependent on descriptions of central-cell corrections, which are empirically fitted to match experimental binding energies, or other quantities associated with the global properties of the wave function. Direct approaches to understanding such effects in donor wave functions are of great interest. Here, we apply a comprehensive atomistic theoretical framework to compute scanning tunnelling microscopy (STM) images of subsurface donor wave functions with two central-cell correctio..