Previously studied semiconductor interfaces often consist of chemically different adjacent materials with the same crystallographic structure. Hence they are dominated by lattice-constant mismatch. In the present work we investigate the electronic structure of interfaces between highly ionic crystals with different crystal structure but nearly identical cubic lattice constants by first principles total energy calculations in the repeated slab approximation.
As a prototypical example we investigate the structural well-defined polar PbTe/CdTe(100) interfaces [1,2,3].
We develop four different different slab models to calculate the band offsets and projected interface band-structures. These models will be used to calculate the electronic properties of the considered PbTe/CdTe(100) interfaces. The occurrence of interface states is discussed versus the different approaches.
[1] W. Heiss et al., APL 88, 192109 (2006)
[2] R. Leitsmann et al., New J. Phys. 8, 317 (2006)
[3] R. Leitsmann et al., PRB 74, 085309 (2006)
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