Mechanism and consequences of surface reconstruction on the cleavage faces of wurtzite‐structure compound semiconductors

Abstract

The atomic geometries and electronic structures of (101̄0) and (112̄0) cleavage faces of wurtzite‐structure semiconductors are predicted using a sp3 tight‐binding model. The surface reconstructions are caused by the lowering in energy of a surface state from near midgap to the top of the valence band. The atomic relaxations are roughly analogous to those on zinc‐blende (110) with top‐layer anions relaxed outward from the surface and top‐layer cations inward. Each surface exhibits distinctive surface relaxations, however, which vary from one material to another via a linear scaling of the independent structural variables with the bulk lattice constant. Several bands of surface bound states and surface resonances are predicted for each surface.