Average bonding-antibonding energy at semiconductor heterojunctions and its application to calculating the valence band offset

Abstract

In this paper, the alignment of the average bonding-antibonding energy Em between the two sides of heterojunctions and other relevant behaviour have been investigated. This study is based on the peculiarity of the atomic sphere approximation in the linear muffin-tin orbital band-structure calculation. Using Em as an energy reference, the authors have determined the valence band offset Delta Ev-values for 16 heterojunctions. The calculated results are in excellent agreement with the available experimental data, and the computational effort required is very small.