The role of the band gaps in reconstruction of polar surfaces and interfaces

Abstract

Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We demonstrate that in the stoichiometric free standing films, the electronic reconstruction is limited by the band gap. This produces a residual electric field in the bulk of the sample which is extremely sensitive to tiny deviations in electron transfer between two surfaces of the slab. In heterostructures, the band gap is replaced by a new effective energy scale set by the band alignment of its component. This changes the reconstruction pathways so that the electronic mechanism can benefit from the smallest energy scale possible.