A THEORETICAL CALCULATION OF VALENCE-BAND OFFSETS AT HETEROJUNCTIONS

Basing on the density functional theory and LMTO-ASA band method, we study the properties of an average hybridization energy E z of sp 3 hydrid orbital, near the interface in semiconductor superlattice. It is shown that the E z can be considered as a reference energy level for calculating the valence-band offsets △E v at heterojunctions. The results indicate that the theo-retical values of the △E v obtained with this method for several hererojunctions are in agreement with other theoretical and experimental results.