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Structural and electronic properties of PbTe (rocksalt)/CdTe (zinc-blende) interfaces |
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| Authors: | R Leitsmann F Bechstedt F Schäffler K Koike M Yano |
| Institution: | a Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany b Institut für Halbleiter- und Festkörperphysik, Universität Linz, Altenbergerstrasse 69, 4040 Linz, Austria c Osaka Institut of Technology, Asahi-ku Ohmiya, Osaka 535-8585, Japan |
| Abstract: | 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. |
| Keywords: | 68 35 Ct 68 37 Lp 68 65 Hb |
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