Structural and electronic properties of PbTe (rocksalt)/CdTe (zinc-blende) interfaces

We study interfaces between highly ionic crystals with different crystal structure by first-principles total-energy calculations in the repeated-slab approximation and compare the results with experimental data extracted from high-resolution transmission electron micrographs. The non-polar (1 1 0) interface between PbTe (rocksalt) and CdTe (zinc-blende) crystals gives rise to a lateral spatial offset between the two crystal halves. At the polar (1 0 0) interfaces a strong variation of the interface extent with respect to the cation or anion termination is observed. Furthermore, we calculate band offsets and projected interface band-structures for PbTe/CdTe interfaces. The results are discussed versus the interface orientation.