Stabilization of semiconductor surfaces through bulk dopants

Abstract

We show by employing density-functional theory calculations (including a hybrid functional) that ZnO surfaces can be stabilized by bulk dopants. As an example, we study the bulk-terminated ZnO (0001̄) surface covered with half a monolayer of hydrogen.We demonstrate that deviations from this half-monolayer coverage can be stabilized by electrons or holes from bulk dopants. The electron chemical potential therefore becomes a crucial parameter that cannot be neglected in semiconductor surface studies. As one result, we find that to form the defect-free surface with a half-monolayer coverage of hydrogen for n-type ZnO, ambient hydrogen background pressures are more conducive than high vacuum pressures. © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.