Relaxation and surface states on wurtzite cleavage faces: CdSe(101»0)

A sp3 tight-binding model is utilized to predict the atomic geometry and electronic structure of (101»0) surface of wurtzite-structure CdSe. The model predicts a bond-rotation relaxation in the uppermost few atomic layers resulting in a displacement of top layer Se relative to Cd of 0.78 normal to the surface, and a surface bound state near the top of the valence band. Analyses of low-energy electron diffraction intensity data and ultraviolet photoemission spectra confirm these predictions.