Ab initio Simulations of PbTe-CdTe Nanostructures

R. Leitsmann and F. Bechstedt
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R. Leitsmann: Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik
F. Bechstedt: Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik

A chapter in High Performance Computing in Science and Engineering `07, 2008, pp 107-116 from Springer

Abstract: 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.

Keywords: Electronic Band Structure; Passivation Scheme; Metallic Character; LUMO State; Conclusive Picture (search for similar items in EconPapers)
Date: 2008
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-74739-0_8

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DOI: 10.1007/978-3-540-74739-0_8

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