Stabilization of semiconductor surfaces through bulk dopants

摘要: We show by employing density-functional theory calculations (including a hybrid functional) that ZnO surfaces can be stabilized bulk dopants. As an example, we study the bulk-terminated (000¯ 1) surface covered with half monolayer of hydrogen. demonstrate deviations from this half-monolayer coverage electrons or holes The electron chemical potential therefore becomes crucial parameter cannot neglected in semiconductor studies. one result, find to form defect-free hydrogen for n-type ZnO, ambient background pressures are more conducive than high vacuum pressures.