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Control of dopants in silicon remains the most important approach totailoring the properties of electronic materials for integrated circuits, withGroup V impurities the most important n-type dopants. At the same time, siliconis finding new applications in coherent quantum devices, thanks to themagnetically quiet environment it provides for the impurity orbitals. Theionization energies and the shape of the dopant orbitals depend on the surfacesand interfaces with which they interact. The location of the dopant and localenvironment effects will therefore determine the functionality of both futurequantum information processors and next-generation semiconductor devices. Herewe match observed dopant wavefunctions from low-temperature scanning tunnellingmicroscopy (STM) to images simulated from first-principles density functionaltheory (DFT) calculations. By this combination of experiment and theory weprecisely determine the substitutional sites of neutral As dopants between 5and 15A below the Si(001):H surface. In the process we gain a fullunderstanding of the interaction of the donor-electron state with the surface,and hence of the transition between the bulk dopant (with its delocalisedhydrogenic orbital) and the previously studied dopants in the surface layer.

Exact location of dopants below the Si(001):H surface from scanning tunnelling microscopy and density functional theory