Abstract
We present electronic band structures for the (110), and (100) PbTe/ CdTe interfaces. The first principles calculations are based on large supercells containing a large number of atoms, which have to be treated fully quantum mechanically. The treatment of free standing nanodots is conceptual more difficult. For the nearly ionic IV-VI semiconductor nanodots we introduce a novel passivation scheme to model the dot-vacuum interfaces. First results for the electronic structure of PbTe nanodots embedded in a CdTe matrix are presented.
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Leitsmann, R., Bechstedt, F. (2008). Ab initio Simulations of PbTe-CdTe Nanostructures. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering `07. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74739-0_8
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DOI: https://doi.org/10.1007/978-3-540-74739-0_8
Publisher Name: Springer, Berlin, Heidelberg
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Online ISBN: 978-3-540-74739-0
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