First principles calculations of the band offset of the ZnSe/BeTe heterojunctions

We use an ab initio pseudopotential total energy method, based on the density functional theory, to study the valence band offset of ZnSe/BeTe heterojunctions. We analyze the non-polar (110) and the polar (001) interfaces. We investigate the effect of chemical composition and the geometry of the interface region on the band offset. We show the dependence of the lineup with the interface characteristics.