Electronic and atomic structure of cleavage faces of ZnSe

Abstract

An empirical tight-binding model of ZnSe is extended to encompass total surface energy calculations. Its application to zincblende-structure ZnSe yields predicted surface structures in good correspondence with those deduced from low-energy electron diffraction intensity analysis for the (110) cleavage face. The (1010) and (1020) cleavage surfaces of wurtzite-structure ZnSe are predicted to exhibit reconstructions analogous to that of ZnSe(110), but characteristic of their own distinctive atomic connectivities. Their reconstructed surface atomic geometries lead to several bands of surface states observable by photoemission spectroscopy. The mechanism of surface reconstruction on the cleavage faces of wurtzite-structure ZnSe is shown to be analogous to that for the zincblende-structure material.