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The band lineups at highly strained ZnS/CdS and ZnSe/ZnTe interfaces: effects of the quadratic deformation potentials and the relaxation of the semicore d-electrons

The strain dependence of the band lineups at ZnS/CdS and ZnSe/ZnTe (001) interfaces has been investigated using a first principles pseudopotential planewave technique and the local density approximation for the exchange-correlation potential. Similarly, the linear and quadratic deformation potentials (DPs) of the cubic ZnS, ZnSe, ZnTe and CdS have been calculated. It is found that the ZnSe/ZnTe superlattices are of type II, with a valence band offset varying almost linearly between 0.54 and 1.14 eV by going from ZnTe to ZnSe substrates. The ZnS/CdS superlattices have a very small and show a transition from type I to type II by changing the strain state. Moreover, the conduction band offset at the ZnS/CdS interface is found to have a quite strong strain dependence. Our results for linear deformation potentials of the semiconductors considered are in the range of the available experimental data and theoretical results, and strong non-linear effects have been predicted. The quadratic DPs and the relaxation of the semicore d-electrons are found to have small, but not negligible, effects on the calculated band lineups.